| Year |
Citation |
Score |
| 2022 |
Ceselin G, Salta Z, Bloino J, Tasinato N, Barone V. Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection. The Journal of Physical Chemistry. A. 126: 2373-2387. PMID 35384666 DOI: 10.1021/acs.jpca.2c01419 |
0.309 |
|
| 2022 |
Mancini G, Fusè M, Lipparini F, Nottoli M, Scalmani G, Barone V. Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters. Journal of Chemical Theory and Computation. 18: 2479-2493. PMID 35257572 DOI: 10.1021/acs.jctc.2c00046 |
0.808 |
|
| 2021 |
Melli A, Tonolo F, Barone V, Puzzarini C. Extending the Applicability of the Semi-experimental Approach by Means of "Template Molecule" and "Linear Regression" Models on Top of DFT Computations. The Journal of Physical Chemistry. A. 125: 9904-9916. PMID 34752702 DOI: 10.1021/acs.jpca.1c07828 |
0.317 |
|
| 2021 |
Ceselin G, Barone V, Tasinato N. Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of Chemical Theory and Computation. 17: 7290-7311. PMID 34666488 DOI: 10.1021/acs.jctc.1c00788 |
0.313 |
|
| 2021 |
Yang Q, Fusè M, Bloino J, Barone V. Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 254: 119631. PMID 33761386 DOI: 10.1016/j.saa.2021.119631 |
0.336 |
|
| 2020 |
Del Galdo S, Fusè M, Barone V. CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach. Frontiers in Chemistry. 8: 584. PMID 32733856 DOI: 10.3389/Fchem.2020.00584 |
0.441 |
|
| 2020 |
Melli A, Potenti S, Melosso M, Herbers S, Spada L, Gualandi A, Lengsfeld KG, Dore L, Buschmann P, Cozzi PG, Grabow JU, Barone V, Puzzarini C. A journey from thermally-tunable synthesis to spectroscopy of phenylmethanimine in gas-phase and solution. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32717136 DOI: 10.1002/Chem.202003270 |
0.352 |
|
| 2020 |
Mancini G, Del Galdo S, Chandramouli B, Pagliai M, Barone V. Computational spectroscopy in solution by integration of variational and perturbative approaches on top of clusterized molecular dynamics. Journal of Chemical Theory and Computation. PMID 32697580 DOI: 10.1021/Acs.Jctc.0C00454 |
0.404 |
|
| 2020 |
Paoloni L, Fusè M, Baiardi A, Barone V. Interplay of stereo-electronic and vibrational modulation effects in tuning the UPS spectra of unsaturated hydrocarbon cage compounds. Journal of Chemical Theory and Computation. PMID 32667793 DOI: 10.1021/Acs.Jctc.0C00645 |
0.712 |
|
| 2020 |
Lupi J, Puzzarini C, Cavallotti C, Barone V. State-of-the-art quantum chemistry meets variable reaction coordinate transition state theory to solve the puzzling case of the HS + Cl system. Journal of Chemical Theory and Computation. PMID 32603107 DOI: 10.1021/Acs.Jctc.0C00354 |
0.382 |
|
| 2020 |
Potenti S, Paoloni L, Nandi S, Fusè M, Barone V, Rampino S. Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis. Physical Chemistry Chemical Physics : Pccp. PMID 32584345 DOI: 10.1039/D0Cp01536A |
0.708 |
|
| 2020 |
Baiano C, Lupi J, Tasinato N, Puzzarini C, Barone V. The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case. Molecules (Basel, Switzerland). 25. PMID 32580443 DOI: 10.3390/Molecules25122873 |
0.353 |
|
| 2020 |
Salta Z, Kosmas AM, Segovia ME, Kieninger M, Tasinato N, Barone V, Ventura ON. A Reinvestigation of the Deceptively Simple Reaction of Toluene with OH, and the Fate of the Benzyl Radical. The "Hidden" Routes to Cresols and Benzaldehyde. The Journal of Physical Chemistry. A. PMID 32543200 DOI: 10.1021/Acs.Jpca.0C03727 |
0.314 |
|
| 2020 |
Del Galdo S, Fusè M, Barone V. The ONIOM/PMM model for effective yet accurate simulation of optical and chiroptical spectra in solution: camphorquinone in methanol as a case study. Journal of Chemical Theory and Computation. PMID 32250614 DOI: 10.1021/Acs.Jctc.0C00124 |
0.411 |
|
| 2020 |
Puzzarini C, Spada L, Alessandrini S, Barone V. The challenge of non-covalent interactions: theory meets experiment for reconciling accuracy and interpretation. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32203942 DOI: 10.1088/1361-648X/Ab8253 |
0.385 |
|
| 2020 |
Puzzarini C, Barone V. The challenging playground of astrochemistry: an integrated rotational spectroscopy - quantum chemistry strategy. Physical Chemistry Chemical Physics : Pccp. PMID 32163090 DOI: 10.1039/D0Cp00561D |
0.367 |
|
| 2020 |
Chen J, Zheng Y, Melli A, Spada L, Lu T, Feng G, Gou Q, Barone V, Puzzarini C. Theory meets experiment for elucidating the structure and stability of non-covalent complexes: water-amine interaction as a proof of concept. Physical Chemistry Chemical Physics : Pccp. PMID 32073087 DOI: 10.1039/C9Cp06768J |
0.397 |
|
| 2020 |
Martino M, Salvadori A, Lazzari F, Paoloni L, Nandi S, Mancini G, Barone V, Rampino S. Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality. Journal of Computational Chemistry. PMID 32058615 DOI: 10.1002/Jcc.26172 |
0.698 |
|
| 2020 |
Melosso M, Melli A, Spada L, Zheng Y, Chen J, Li M, Lu T, Feng G, Gou Q, Dore L, Barone V, Puzzarini C. The Rich Collection of N-Propylamine and Iso-Propylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum-Chemical Investigation. The Journal of Physical Chemistry. A. PMID 31985228 DOI: 10.1021/Acs.Jpca.9B11767 |
0.409 |
|
| 2020 |
Vieira Pinto SM, Tasinato N, Barone V, Amadei A, Zanetti-Polzi L, Daidone I. Modeling amino-acid side chain infrared spectra: the case of carboxylic residues. Physical Chemistry Chemical Physics : Pccp. PMID 31957772 DOI: 10.1039/C9Cp04774C |
0.367 |
|
| 2020 |
Paoloni L, Mazzeo G, Longhi G, Abbate S, Fusè M, Bloino J, Barone V. Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR. The Case of 2,3-Butanediol and Trans-1,2-Cyclohexanediol. The Journal of Physical Chemistry. A. PMID 31922423 DOI: 10.1021/Acs.Jpca.9B11025 |
0.414 |
|
| 2020 |
Nandi S, Ballotta B, Rampino S, Barone V. A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project Applied Sciences. 10: 1872. DOI: 10.3390/App10051872 |
0.695 |
|
| 2020 |
Boussessi R, Tasinato N, Charmet AP, Stoppa P, Barone V. Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations Molecular Physics. 118. DOI: 10.1080/00268976.2020.1734678 |
0.394 |
|
| 2020 |
Ye H, Mendolicchio M, Kruse H, Puzzarini C, Biczysko M, Barone V. The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism Journal of Molecular Structure. 1211: 127933. DOI: 10.1016/J.Molstruc.2020.127933 |
0.442 |
|
| 2020 |
Boussessi R, Ceselin G, Tasinato N, Barone V. DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties Journal of Molecular Structure. 1208: 127886. DOI: 10.1016/J.Molstruc.2020.127886 |
0.412 |
|
| 2020 |
Salta Z, Lupi J, Tasinato N, Barone V, Ventura ON. Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations Chemical Physics Letters. 739: 136963. DOI: 10.1016/J.Cplett.2019.136963 |
0.308 |
|
| 2020 |
Salta Z, Kosmas AM, Segovia ME, Kieninger M, Ventura ON, Barone V. A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions Theoretical Chemistry Accounts. 139: 1-16. DOI: 10.1007/S00214-020-02626-8 |
0.301 |
|
| 2019 |
Alessandrini S, Barone V, Puzzarini C. Extension of the "cheap" composite approach to non-covalent interactions: the jun-ChS scheme. Journal of Chemical Theory and Computation. PMID 31860293 DOI: 10.1021/Acs.Jctc.9B01037 |
0.342 |
|
| 2019 |
Fusè M, Mazzeo G, Longhi G, Abbate S, Masi M, Evidente A, Puzzarini C, Barone V. Unbiased Determination of Absolute Configurations by Vis-à-Vis Comparison of Experimental and Simulated Spectra: The Paradigmatic Case of Diplopyrone. The Journal of Physical Chemistry. B. PMID 31580674 DOI: 10.1021/Acs.Jpcb.9B08375 |
0.424 |
|
| 2019 |
Mendolicchio M, Baiardi A, Fronzoni G, Stener M, Grazioli C, de Simone M, Barone V. Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine. The Journal of Chemical Physics. 151: 124105. PMID 31575180 DOI: 10.1063/1.5122310 |
0.711 |
|
| 2019 |
Chandramouli B, Del Galdo S, Fusè M, Barone V, Mancini G. Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models. Physical Chemistry Chemical Physics : Pccp. PMID 31475256 DOI: 10.1039/C9Cp03557E |
0.393 |
|
| 2019 |
d'Ischia M, Manini P, Moracci M, Saladino R, Ball V, Thissen H, Evans RA, Puzzarini C, Barone V. Astrochemistry and Astrobiology: Materials Sciencein Wonderland? International Journal of Molecular Sciences. 20. PMID 31438518 DOI: 10.3390/Ijms20174079 |
0.324 |
|
| 2019 |
Wang J, Spada L, Chen J, Gao S, Alessandrini S, Feng G, Puzzarini C, Gou Q, Grabow JU, Barone V. The unexplored world of cycloalkene-water complexes: primary and assisting interactions unraveled by experimental and computational spectroscopy. Angewandte Chemie (International Ed. in English). PMID 31361384 DOI: 10.1002/Anie.201906977 |
0.388 |
|
| 2019 |
Puzzarini C, Barone V. A never-ending story in the sky: The secrets of chemical evolution. Physics of Life Reviews. PMID 31320317 DOI: 10.1016/J.Plrev.2019.07.001 |
0.358 |
|
| 2019 |
Paoloni L, Rampino S, Barone V. Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer-Pople Coordinates: Computation, Analysis, and Fitting. Journal of Chemical Theory and Computation. PMID 31244128 DOI: 10.1021/Acs.Jctc.9B00363 |
0.734 |
|
| 2019 |
Puzzarini C, Bloino J, Tasinato N, Barone V. Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy. Chemical Reviews. PMID 31187984 DOI: 10.1021/Acs.Chemrev.9B00007 |
0.4 |
|
| 2019 |
Patti A, Pedotti S, Mazzeo G, Longhi G, Abbate S, Paoloni L, Bloino J, Rampino S, Barone V. Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study. Physical Chemistry Chemical Physics : Pccp. PMID 30997909 DOI: 10.1039/C9Cp00437H |
0.735 |
|
| 2019 |
Del Galdo S, Chandramouli B, Mancini G, Barone V. Assessment of multi-scale approaches for computing UV-Vis spectra in condensed phases: toward an effective yet reliable integration of variational and perturbative QM/MM approaches. Journal of Chemical Theory and Computation. PMID 30951306 DOI: 10.1021/Acs.Jctc.9B00120 |
0.36 |
|
| 2019 |
Giovannini T, Lafiosca P, Chandramouli B, Barone V, Cappelli C. Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects. The Journal of Chemical Physics. 150: 124102. PMID 30927869 DOI: 10.1063/1.5080810 |
0.416 |
|
| 2019 |
Baiardi A, Stein CJ, Barone V, Reiher M. Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of Chemical Physics. 150: 094113. PMID 30849875 DOI: 10.1063/1.5068747 |
0.698 |
|
| 2019 |
Salta Z, Kosmas AM, Ventura ON, Barone V. Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl. The Journal of Physical Chemistry. A. PMID 30794424 DOI: 10.1021/Acs.Jpca.8B11966 |
0.325 |
|
| 2018 |
Licari D, Fusè M, Salvadori A, Tasinato N, Mendolicchio M, Mancini G, Barone V. Towards the SMART workflow system for computational spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 30324205 DOI: 10.1039/C8Cp03417F |
0.331 |
|
| 2018 |
Gambi A, Pietropolli Charmet A, Stoppa P, Tasinato N, Ceselin G, Barone V. Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene. Physical Chemistry Chemical Physics : Pccp. PMID 30318548 DOI: 10.1039/C8Cp04888F |
0.428 |
|
| 2018 |
Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. On the way to the Sulfur-Sulfur bridge: accurate structural and energetic charac-terization of a homo chalcogen inter-molecular bond. Angewandte Chemie (International Ed. in English). PMID 30303600 DOI: 10.1002/Anie.201810637 |
0.738 |
|
| 2018 |
Baiardi A, Bloino J, Barone V. Time-dependent formulation of Resonance Raman Optical Activity spectroscopy. Journal of Chemical Theory and Computation. PMID 30281300 DOI: 10.1021/Acs.Jctc.8B00488 |
0.715 |
|
| 2018 |
Salvadori A, Fusè M, Mancini G, Rampino S, Barone V. Diving into Chemical Bonding: An Immersive Analysis of the Electron Charge Rearrangement through Virtual Reality. Journal of Computational Chemistry. PMID 30280403 DOI: 10.1002/Jcc.25523 |
0.72 |
|
| 2018 |
Zanetti-Polzi L, Del Galdo S, Daidone I, D'Abramo M, Barone V, Aschi M, Amadei A. Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory. Physical Chemistry Chemical Physics : Pccp. PMID 30215645 DOI: 10.1039/C8Cp04190C |
0.386 |
|
| 2018 |
Li W, Spada L, Tasinato N, Rampino S, Evangelisti L, Gualandi A, Cozzi PG, Melandri S, Barone V, Puzzarini C. Theory meets experiment for noncovalent complexes: the puzzling case of pnicogen interactions. Angewandte Chemie (International Ed. in English). PMID 30129685 DOI: 10.1002/Anie.201807751 |
0.719 |
|
| 2018 |
Puzzarini C, Tasinato N, Bloino J, Spada L, Barone V. State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space. Physical Chemistry Chemical Physics : Pccp. PMID 30110028 DOI: 10.1039/C8Cp04629H |
0.382 |
|
| 2018 |
Fornaro T, Brucato JR, Feuillie C, Sverjensky DA, Hazen RM, Brunetto R, D'Amore M, Barone V. Binding of Nucleic Acid Components to the Serpentinite-Hosted Hydrothermal Mineral Brucite. Astrobiology. PMID 30048146 DOI: 10.1089/Ast.2017.1784 |
0.309 |
|
| 2018 |
Barone V, Cacelli I, Ferretti A. The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals. Physical Chemistry Chemical Physics : Pccp. PMID 29952378 DOI: 10.1039/C8Cp02165A |
0.348 |
|
| 2018 |
Del Galdo S, Mancini G, Daidone I, Zanetti Polzi L, Amadei A, Barone V. Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties. Journal of Computational Chemistry. PMID 29756218 DOI: 10.1002/Jcc.25351 |
0.437 |
|
| 2018 |
Egidi F, Fusè M, Baiardi A, Bloino J, Li X, Barone V. Computational simulation of vibrationally resolved spectra for spin-forbidden transitions. Chirality. PMID 29727500 DOI: 10.1002/Chir.22864 |
0.72 |
|
| 2018 |
Chandramouli B, Del Galdo S, Mancini G, Tasinato N, Barone V. Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches. Biopolymers. PMID 29520768 DOI: 10.1002/Bip.23109 |
0.378 |
|
| 2018 |
Fusè M, Rimoldi I, Facchetti G, Rampino S, Barone V. Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy. Chemical Communications (Cambridge, England). PMID 29457171 DOI: 10.1039/C7Cc09627E |
0.695 |
|
| 2018 |
Puzzarini C, Barone V. Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry. Accounts of Chemical Research. PMID 29400950 DOI: 10.1021/Acs.Accounts.7B00603 |
0.406 |
|
| 2018 |
Falivene L, Barone V, Talarico G. Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals Molecular Catalysis. 452: 138-144. DOI: 10.1016/J.Mcat.2018.04.012 |
0.353 |
|
| 2018 |
Schiavo E, Muñoz-García AB, Barone V, Vittadini A, Casarin M, Forrer D, Pavone M. Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1) Chemical Physics Letters. 693: 28-33. DOI: 10.1016/J.Cplett.2018.01.005 |
0.324 |
|
| 2017 |
Barone V, Cacelli I, Ferretti A, Prampolini G. Noncovalent Interactions in the Catechol Dimer. Biomimetics (Basel, Switzerland). 2. PMID 31105180 DOI: 10.3390/Biomimetics2030018 |
0.354 |
|
| 2017 |
Puzzarini C, Baiardi A, Bloino J, Barone V, Murphy TE, Drew D, Ali A. Spectroscopic Characterization of Key Aromatic Molecules: A Route toward The Origin of Life. The Astronomical Journal. 154. PMID 29622815 DOI: 10.3847/1538-3881/Aa7D54 |
0.681 |
|
| 2017 |
Macchiagodena M, Del Frate G, Brancato G, Chandramouli B, Mancini G, Barone V. Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations. Physical Chemistry Chemical Physics : Pccp. PMID 29115317 DOI: 10.1039/C7Cp04688J |
0.37 |
|
| 2017 |
Piserchia A, Banerjee S, Barone V. General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of DVR and Generalized Coordinate Methods to Diffusive Problems. Journal of Chemical Theory and Computation. PMID 29091430 DOI: 10.1021/Acs.Jctc.7B00685 |
0.363 |
|
| 2017 |
Latouche C, Liao JH, Li YJ, Shiu RY, Barone V, Kahlal S, Liu CW, Saillard JY. Encapsulating Iodine and Copper into Copper(I) Clusters Stabilized by Dichalcogenolate Ligands: Stability, Structure, and Optical Properties. Inorganic Chemistry. PMID 29087198 DOI: 10.1021/Acs.Inorgchem.7B02269 |
0.344 |
|
| 2017 |
Carrillo-Parramon O, Del Galdo S, Aschi M, Mancini G, Amadei A, Barone V. Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code. Journal of Chemical Theory and Computation. PMID 28933839 DOI: 10.1021/Acs.Jctc.7B00341 |
0.335 |
|
| 2017 |
Spada L, Tasinato N, Bosi G, Vazart F, Barone V, Puzzarini C. On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane - tert-butyl alcohol cluster. Journal of Molecular Spectroscopy. 337: 90-95. PMID 28919646 DOI: 10.1016/J.Jms.2017.04.001 |
0.348 |
|
| 2017 |
Tasinato N, Puzzarini C, Barone V. The right answer for the right reason: the paradigmatic case of cisplatin. Angewandte Chemie (International Ed. in English). PMID 28857397 DOI: 10.1002/Anie.201707683 |
0.352 |
|
| 2017 |
Licari D, Tasinato N, Spada L, Puzzarini C, Barone V. VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra. Journal of Chemical Theory and Computation. PMID 28742339 DOI: 10.1021/Acs.Jctc.7B00533 |
0.419 |
|
| 2017 |
Baiardi A, Stein CJ, Barone V, Reiher M. Vibrational Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. PMID 28679054 DOI: 10.1021/Acs.Jctc.7B00329 |
0.704 |
|
| 2017 |
Baiardi A, Paoloni L, Barone V, Zakrzewski VG, Ortiz JV. Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra. Journal of Chemical Theory and Computation. PMID 28521087 DOI: 10.1021/Acs.Jctc.6B00958 |
0.733 |
|
| 2017 |
Baiardi A, Bloino J, Barone V. Simulation of vibronic spectra of flexible systems: hybrid DVR-harmonic approaches. Journal of Chemical Theory and Computation. PMID 28467703 DOI: 10.1021/Acs.Jctc.7B00236 |
0.723 |
|
| 2017 |
Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route. Journal of Chemical Theory and Computation. PMID 28453287 DOI: 10.1021/Acs.Jctc.7B00218 |
0.725 |
|
| 2017 |
Mendolicchio M, Penocchio E, Licari D, Tasinato N, Barone V. Development and implementation of advanced fitting methods for the calculation of accurate molecular structures. Journal of Chemical Theory and Computation. PMID 28437115 DOI: 10.1021/Acs.Jctc.7B00279 |
0.403 |
|
| 2017 |
Presti D, Pedone A, Licari D, Barone V. A modular implementation for the simulation of 1D and 2D Solid-State NMR spectra of quadrupolar nuclei in the Virtual Multifrequency Spectrometer VMS-Draw Graphical Interface. Journal of Chemical Theory and Computation. PMID 28402672 DOI: 10.1021/Acs.Jctc.7B00154 |
0.38 |
|
| 2017 |
Barone V, Cacelli I, Ferretti A, Prampolini G. Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance. Physical Chemistry Chemical Physics : Pccp. PMID 28304042 DOI: 10.1039/C7Cp00186J |
0.368 |
|
| 2017 |
Fusè M, Rimoldi I, Cesarotti E, Rampino S, Barone V. On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28304027 DOI: 10.1039/C7Cp00982H |
0.703 |
|
| 2017 |
Barone V, Cacelli I, Ferretti A, Prampolini G. Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates. The Journal of Chemical Physics. 146: 104103. PMID 28298126 DOI: 10.1063/1.4977598 |
0.374 |
|
| 2017 |
Spada L, Tasinato N, Vazart F, Barone V, Caminati W, Puzzarini C. Non-covalent interactions and internal dynamics in pyridine-ammonia: A combined quantum-chemical and microwave spectroscopy study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28186344 DOI: 10.1002/Chem.201606014 |
0.406 |
|
| 2017 |
Skouteris D, Vazart F, Ceccarelli C, Balucani N, Puzzarini C, Barone V. New quantum chemical computations of formamide deuteration support gas-phase formation of this prebiotic molecule Monthly Notices of the Royal Astronomical Society. 468. DOI: 10.1093/Mnrasl/Slx012 |
0.318 |
|
| 2017 |
Macchiagodena M, Mancini G, Pagliai M, Del Frate G, Barone V. Fine-tuning of atomic point charges: Classical simulations of pyridine in different environments Chemical Physics Letters. 677: 120-126. DOI: 10.1016/J.Cplett.2017.04.004 |
0.35 |
|
| 2016 |
Barone V. The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy. Wiley Interdisciplinary Reviews. Computational Molecular Science. 6: 86-110. PMID 29075335 DOI: 10.1002/Wcms.1238 |
0.374 |
|
| 2016 |
Penocchio E, Mendolicchio M, Tasinato N, Barone V. Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective. Canadian Journal of Chemistry. 94: 1065-1076. PMID 28912608 DOI: 10.1139/Cjc-2016-0282 |
0.393 |
|
| 2016 |
Pagliai M, Mancini G, Carnimeo I, De Mitri N, Barone V. Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach. Journal of Computational Chemistry. PMID 27910109 DOI: 10.1002/Jcc.24683 |
0.406 |
|
| 2016 |
Salvadori A, Del Frate G, Pagliai M, Mancini G, Barone V. Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data. International Journal of Quantum Chemistry. 116: 1731-1746. PMID 27867214 DOI: 10.1002/Qua.25207 |
0.322 |
|
| 2016 |
Aschi M, Barone V, Carlotti B, Daidone I, Elisei F, Amadei A. Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model. Physical Chemistry Chemical Physics : Pccp. PMID 27725986 DOI: 10.1039/C6Cp06167B |
0.427 |
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| 2016 |
Macchiagodena M, Mancini G, Pagliai M, Barone V. Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies. Physical Chemistry Chemical Physics : Pccp. 18: 25342-25354. PMID 27711662 DOI: 10.1039/C6Cp04666E |
0.392 |
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| 2016 |
Vazart F, Calderini D, Puzzarini C, Skouteris D, Barone V. State-of-the-art thermochemical and kinetic computations for astrochemical complex organic molecules: formamide formation in cold interstellar clouds as a case study. Journal of Chemical Theory and Computation. PMID 27689448 DOI: 10.1021/Acs.Jctc.6B00379 |
0.38 |
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| 2016 |
Ricci A, Pepi F, Cimino P, Troiani A, Garzoli S, Salvitti C, Di Rienzo B, Barone V. Vitamin C: An Experimental and Theoretical Study on the Gas Phase Structure and Ion Energetics of Protonated Ascorbic Acid. Journal of Mass Spectrometry : Jms. PMID 27600482 DOI: 10.1002/Jms.3848 |
0.307 |
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| 2016 |
Piserchia A, Barone V. Toward a general yet effective computational approach for diffusive problems: variable diffusion tensor and DVR solution of the Smoluchowski equation along a general one-dimension coordinate. Journal of Chemical Theory and Computation. PMID 27403666 DOI: 10.1021/Acs.Jctc.6B00388 |
0.351 |
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| 2016 |
Massuyeau F, Faulques E, Latouche C, Barone V. New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Physical Chemistry Chemical Physics : Pccp. PMID 27373560 DOI: 10.1039/C6Cp02787C |
0.41 |
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| 2016 |
Piccardo M, Penocchio E, Puzzarini C, Biczysko M, Barone V. Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules. The Journal of Physical Chemistry. A. PMID 27183328 DOI: 10.1021/Acs.Jpca.6B04648 |
0.424 |
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| 2016 |
Hodecker M, Biczysko M, Dreuw A, Barone V. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: the Role of Vibrational Effects. Journal of Chemical Theory and Computation. PMID 27159495 DOI: 10.1021/Acs.Jctc.6B00121 |
0.424 |
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| 2016 |
Banerjee S, Baiardi A, Bloino J, Barone V. Vibronic effects on rates of excitation energy transfer and their temperature dependence. Journal of Chemical Theory and Computation. PMID 27023485 DOI: 10.1021/Acs.Jctc.6B00157 |
0.714 |
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| 2016 |
Del Frate G, Bellina F, Mancini G, Marianetti G, Minei P, Pucci A, Barone V. Tuning of dye optical properties by environmental effects: a QM/MM and experimental study. Physical Chemistry Chemical Physics : Pccp. PMID 27001346 DOI: 10.1039/C6Cp00841K |
0.386 |
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| 2016 |
Fornaro T, Biczysko M, Bloino J, Barone V. Reliable vibrational wavenumbers for C[double bond, length as m-dash]O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases. Physical Chemistry Chemical Physics : Pccp. PMID 26940362 DOI: 10.1039/C5Cp07386C |
0.369 |
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| 2016 |
Baiardi A, Bloino J, Barone V. General formulation of vibronic spectroscopy in internal coordinates. The Journal of Chemical Physics. 144: 084114. PMID 26931688 DOI: 10.1063/1.4942165 |
0.72 |
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| 2016 |
Meinnel JJ, Latouche C, Soumia G, Boucekkine A, Barone V, Moréac A, Boudjada A. Anharmonic Computations Meet Experiments (IR, Raman, Neutron Diffraction) for Explaining the Behavior of 1,3,5-tribromo-2,4,6-trimethyl-benzene. The Journal of Physical Chemistry. A. PMID 26836589 DOI: 10.1021/Acs.Jpca.5B12467 |
0.364 |
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| 2016 |
Skouteris D, Calderini D, Barone V. Methods for calculating partition functions of molecules involving large amplitude and/or anharmonic motions. Journal of Chemical Theory and Computation. PMID 26765363 DOI: 10.1021/Acs.Jctc.5B01094 |
0.376 |
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| 2016 |
Egidi F, Trani F, Ballone PA, Barone V, Andreoni W. Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-2011-9 |
0.37 |
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| 2016 |
Barone V. Theoretical and computational chemistry in Italy International Journal of Quantum Chemistry. 116: 1499-1500. DOI: 10.1002/Qua.25291 |
0.317 |
|
| 2015 |
Manini P, Criscuolo V, Ricciotti L, Pezzella A, Barra M, Cassinese A, Crescenzi O, Maglione MG, Tassini P, Minarini C, Barone V, d'Ischia M. Melanin-Inspired Organic Electronics: Electroluminescence in Asymmetric Triazatruxenes. Chempluschem. 80: 919-927. PMID 31973255 DOI: 10.1002/Cplu.201402444 |
0.31 |
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| 2015 |
Barone V, Biczysko M, Latouche C, Pasti A. Virtual eyes for technology and cultural heritage: toward computational strategy for new and old indigo-based dyes. Theoretical Chemistry Accounts. 134. PMID 30519143 DOI: 10.1007/S00214-015-1753-0 |
0.361 |
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| 2015 |
Presti D, Pedone A, Mancini G, Duce C, Tiné MR, Barone V. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 26690815 DOI: 10.1039/C5Cp05920H |
0.324 |
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| 2015 |
Banerjee S, Baiardi A, Bloino J, Barone V. Temperature dependence of radiative and non-radiative rates from time-dependent correlation function methods. Journal of Chemical Theory and Computation. PMID 26683207 DOI: 10.1021/Acs.Jctc.5B01017 |
0.691 |
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| 2015 |
Baiardi A, Mendolicchio M, Barone V, Fronzoni G, Cardenas Jimenez GA, Stener M, Grazioli C, de Simone M, Coreno M. Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment. The Journal of Chemical Physics. 143: 204102. PMID 26627945 DOI: 10.1063/1.4935715 |
0.712 |
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| 2015 |
Pedone A, Pavone M, Menziani MC, Barone V. Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite. Journal of Chemical Theory and Computation. 4: 2130-40. PMID 26620484 DOI: 10.1021/Ct8003035 |
0.329 |
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| 2015 |
Puzzarini C, Barone V. Theoretical Study of the X2NO Systems (X = F, Cl, Br, I): Effects of Halogen Substitution on Structural and Spectroscopic Properties. Journal of Chemical Theory and Computation. 5: 2378-87. PMID 26616619 DOI: 10.1021/Ct9001762 |
0.386 |
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| 2015 |
Cappelli C, Monti S, Scalmani G, Barone V. On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation. Journal of Chemical Theory and Computation. 6: 1660-9. PMID 26615698 DOI: 10.1021/Ct100048G |
0.398 |
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| 2015 |
Barone V, Cimino P. Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors. Journal of Chemical Theory and Computation. 5: 192-9. PMID 26609832 DOI: 10.1021/Ct800279G |
0.396 |
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| 2015 |
Bloino J, Biczysko M, Barone V. Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism and Raman Optical Activity. The Journal of Physical Chemistry. A. PMID 26580121 DOI: 10.1021/Acs.Jpca.5B10067 |
0.388 |
|
| 2015 |
Vazart F, Calderini D, Skouteris D, Latouche C, Barone V. Reassessment of the Thermodynamic, Kinetic, and Spectroscopic Features of Cyanomethanimine Derivatives: A Full Anharmonic Perturbative Treatment. Journal of Chemical Theory and Computation. 11: 1165-71. PMID 26579765 DOI: 10.1021/Ct501147A |
0.362 |
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| 2015 |
Vazart F, Latouche C, Cimino P, Barone V. Accurate Infrared (IR) Spectra for Molecules Containing the C≡N Moiety by Anharmonic Computations with the Double Hybrid B2PLYP Density Functional. Journal of Chemical Theory and Computation. 11: 4364-9. PMID 26575929 DOI: 10.1021/Acs.Jctc.5B00638 |
0.399 |
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| 2015 |
Barone V, Biczysko M, Bloino J, Cimino P, Penocchio E, Puzzarini C. CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study. Journal of Chemical Theory and Computation. 11: 4342-63. PMID 26575928 DOI: 10.1021/Acs.Jctc.5B00580 |
0.44 |
|
| 2015 |
Latouche C, Skouteris D, Palazzetti F, Barone V. TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes. Journal of Chemical Theory and Computation. 11: 3281-9. PMID 26575764 DOI: 10.1021/Acs.Jctc.5B00257 |
0.378 |
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| 2015 |
Baiardi A, Bloino J, Barone V. Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach. Journal of Chemical Theory and Computation. 11: 3267-80. PMID 26575763 DOI: 10.1021/Acs.Jctc.5B00241 |
0.736 |
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| 2015 |
Cacelli I, Ferretti A, Prampolini G, Barone V. BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations. Journal of Chemical Theory and Computation. 11: 2024-35. PMID 26574407 DOI: 10.1021/Ct501071K |
0.355 |
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| 2015 |
Muniz-Miranda F, Pedone A, Battistelli G, Montalti M, Bloino J, Barone V. Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases. Journal of Chemical Theory and Computation. 11: 5371-84. PMID 26574327 DOI: 10.1021/Acs.Jctc.5B00750 |
0.418 |
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| 2015 |
Segado M, Benassi E, Barone V. A "Twist" on the Interpretation of the Multifluorescence Patterns of DASPMI. Journal of Chemical Theory and Computation. 11: 4803-13. PMID 26574269 DOI: 10.1021/Acs.Jctc.5B00632 |
0.318 |
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| 2015 |
Penocchio E, Piccardo M, Barone V. Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route. Journal of Chemical Theory and Computation. 11: 4689-707. PMID 26574259 DOI: 10.1021/Acs.Jctc.5B00622 |
0.383 |
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| 2015 |
Carlotti B, Benassi E, Fortuna CG, Barone V, Spalletti A, Elisei F. Efficient Excited State Symmetry Breaking in a Cationic Quadrupolar System bearing Diphenylamino Donors. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26510394 DOI: 10.1002/Cphc.201500784 |
0.368 |
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| 2015 |
Carnimeo I, Cappelli C, Barone V. Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges. Journal of Computational Chemistry. 36: 2271-90. PMID 26399473 DOI: 10.1002/Jcc.24195 |
0.462 |
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| 2015 |
Barone V, Bellina F, Biczysko M, Bloino J, Fornaro T, Latouche C, Lessi M, Marianetti G, Minei P, Panattoni A, Pucci A. Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Physical Chemistry Chemical Physics : Pccp. 17: 26710-23. PMID 26395207 DOI: 10.1039/C5Cp03047A |
0.345 |
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| 2015 |
Kvapilová H, Vlček A, Barone V, Biczysko M, Záliš S. Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2'-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States. The Journal of Physical Chemistry. A. 119: 10137-46. PMID 26367031 DOI: 10.1021/Acs.Jpca.5B07585 |
0.388 |
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| 2015 |
Piccardo M, Bloino J, Barone V. Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems. International Journal of Quantum Chemistry. 115: 948-982. PMID 26345131 DOI: 10.1002/Qua.24931 |
0.404 |
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| 2015 |
Leone L, Pezzella A, Crescenzi O, Napolitano A, Barone V, d'Ischia M. Trichocyanines: a Red-Hair-Inspired Modular Platform for Dye-Based One-Time-Pad Molecular Cryptography. Chemistryopen. 4: 370-7. PMID 26246999 DOI: 10.1002/Open.201402164 |
0.346 |
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| 2015 |
Carlotti B, Benassi E, Cesaretti A, Fortuna CG, Spalletti A, Barone V, Elisei F. An ultrafast spectroscopic and quantum mechanical investigation of multiple emissions in push-pull pyridinium derivatives bearing different electron donors. Physical Chemistry Chemical Physics : Pccp. 17: 20981-9. PMID 26213993 DOI: 10.1039/C5Cp03207E |
0.363 |
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| 2015 |
Najbauer EE, Bazsó G, Apóstolo R, Fausto R, Biczysko M, Barone V, Tarczay G. Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations. The Journal of Physical Chemistry. B. 119: 10496-510. PMID 26201050 DOI: 10.1021/Acs.Jpcb.5B05768 |
0.342 |
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| 2015 |
Vazart F, Latouche C, Bloino J, Barone V. Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes. Inorganic Chemistry. 54: 5588-95. PMID 25992912 DOI: 10.1021/Acs.Inorgchem.5B00734 |
0.404 |
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| 2015 |
Vidal LN, Egidi F, Barone V, Cappelli C. Origin invariance in vibrational resonance Raman optical activity. The Journal of Chemical Physics. 142: 174101. PMID 25956084 DOI: 10.1063/1.4918935 |
0.348 |
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| 2015 |
Brancato G, Signore G, Neyroz P, Polli D, Cerullo G, Abbandonato G, Nucara L, Barone V, Beltram F, Bizzarri R. Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design. The Journal of Physical Chemistry. B. 119: 6144-54. PMID 25902266 DOI: 10.1021/Acs.Jpcb.5B01119 |
0.306 |
|
| 2015 |
Benassi E, Carlotti B, Segado M, Cesaretti A, Spalletti A, Elisei F, Barone V. Presence of two emissive minima in the lowest excited state of a push-pull cationic dye unequivocally proved by femtosecond up-conversion spectroscopy and vibronic quantum-mechanical computations. The Journal of Physical Chemistry. B. 119: 6035-40. PMID 25902008 DOI: 10.1021/Acs.Jpcb.5B03545 |
0.385 |
|
| 2015 |
Barone V, Biczysko M, Puzzarini C. Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules. Accounts of Chemical Research. 48: 1413-22. PMID 25894724 DOI: 10.1021/Ar5003285 |
0.414 |
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| 2015 |
Fornaro T, Burini D, Biczysko M, Barone V. Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers. The Journal of Physical Chemistry. A. 119: 4224-36. PMID 25867793 DOI: 10.1021/Acs.Jpca.5B01561 |
0.404 |
|
| 2015 |
Carlotti B, Benassi E, Barone V, Consiglio G, Elisei F, Mazzoli A, Spalletti A. Effect of the π Bridge and Acceptor on Intramolecular Charge Transfer in Push-Pull Cationic Chromophores: An Ultrafast Spectroscopic and TD-DFT Computational Study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 1440-50. PMID 25728627 DOI: 10.1002/Cphc.201402896 |
0.369 |
|
| 2015 |
Piccardo M, Penocchio E, Puzzarini C, Biczysko M, Barone V. Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules. The Journal of Physical Chemistry. A. 119: 2058-82. PMID 25648634 DOI: 10.1021/jp511432m |
0.309 |
|
| 2015 |
Benassi E, Egidi F, Barone V. General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution. The Journal of Physical Chemistry. B. 119: 3155-73. PMID 25594574 DOI: 10.1021/Jp512342Y |
0.418 |
|
| 2015 |
Benassi E, Carlotti B, Fortuna CG, Barone V, Elisei F, Spalletti A. Acid-base strength and acidochromism of some dimethylamino-azinium iodides. An integrated experimental and theoretical study. The Journal of Physical Chemistry. A. 119: 323-33. PMID 25521813 DOI: 10.1021/Jp510982H |
0.389 |
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| 2015 |
Latouche C, Baiardi A, Barone V. Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives. The Journal of Physical Chemistry. B. 119: 7253-7. PMID 25417746 DOI: 10.1021/Jp510589U |
0.72 |
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| 2015 |
Licari D, Baiardi A, Biczysko M, Egidi F, Latouche C, Barone V. Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. Journal of Computational Chemistry. 36: 321-34. PMID 25408126 DOI: 10.1002/Jcc.23785 |
0.687 |
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| 2015 |
Improta R, Barone V. Excited states behavior of nucleobases in solution: insights from computational studies. Topics in Current Chemistry. 355: 329-57. PMID 24647839 DOI: 10.1007/128_2013_524 |
0.385 |
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| 2015 |
Barone V, Latouche C, Skouteris D, Vazart F, Balucani N, Ceccarelli C, Lefloch B. Gas-phase formation of the prebiotic molecule formamide: Insights from new quantum computations Monthly Notices of the Royal Astronomical Society: Letters. 453: L31-L35. DOI: 10.1093/Mnrasl/Slv094 |
0.328 |
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| 2015 |
Skouteris D, Barone V. Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program Chemical Physics Letters. 636: 15-21. DOI: 10.1016/J.Cplett.2015.06.065 |
0.378 |
|
| 2014 |
Lessi M, Manzini C, Minei P, Perego LA, Bloino J, Egidi F, Barone V, Pucci A, Bellina F. Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields. Chempluschem. 79: 366-370. PMID 31986603 DOI: 10.1002/Cplu.201300413 |
0.344 |
|
| 2014 |
Latouche C, Palazzetti F, Skouteris D, Barone V. High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases. Journal of Chemical Theory and Computation. 10: 4565-73. PMID 26588150 DOI: 10.1021/Ct5006246 |
0.382 |
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| 2014 |
Barone V, Cacelli I, Ferretti A, Prampolini G, Villani G. Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study. Journal of Chemical Theory and Computation. 10: 4883-95. PMID 26584375 DOI: 10.1021/Ct500778U |
0.42 |
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| 2014 |
Latouche C, Barone V. Computational Chemistry Meets Experiments for Explaining the Behavior of Bibenzyl: A Thermochemical and Spectroscopic (Infrared, Raman, and NMR) Investigation. Journal of Chemical Theory and Computation. 10: 5586-92. PMID 26583241 DOI: 10.1021/Ct500930B |
0.41 |
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| 2014 |
Greco C, Moro G, Bertini L, Biczysko M, Barone V, Cosentino U. Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes. Journal of Chemical Theory and Computation. 10: 767-77. PMID 26580051 DOI: 10.1021/Ct400865B |
0.392 |
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| 2014 |
Egidi F, Giovannini T, Piccardo M, Bloino J, Cappelli C, Barone V. Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol. Journal of Chemical Theory and Computation. 10: 2456-2464. PMID 26550004 DOI: 10.1021/Ct500210Z |
0.438 |
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| 2014 |
Egidi F, Bloino J, Cappelli C, Barone V. A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects. Journal of Chemical Theory and Computation. 10: 346-363. PMID 26550003 DOI: 10.1021/Ct400932E |
0.424 |
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| 2014 |
Mancini G, Brancato G, Barone V. Combining the Fluctuating Charge Method, Non-Periodic Boundary Conditions and Meta-Dynamics: Aqua Ions as case studies. Journal of Chemical Theory and Computation. 10: 1150-1163. PMID 26543440 DOI: 10.1021/Ct400988E |
0.331 |
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| 2014 |
Puzzarini C, Ali A, Biczysko M, Barone V. ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE. The Astrophysical Journal. 792. PMID 26543241 DOI: 10.1088/0004-637X/792/2/118 |
0.387 |
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| 2014 |
Puzzarini C, Biczysko M, Bloino J, Barone V. ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS. The Astrophysical Journal. 785. PMID 26543240 DOI: 10.1088/0004-637X/785/2/107 |
0.358 |
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| 2014 |
Puzzarini C, Biczysko M, Barone V, Largo L, Peña I, Cabezas C, Alonso JL. Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue. The Journal of Physical Chemistry Letters. 5: 534-40. PMID 26276605 DOI: 10.1021/Jz402744A |
0.325 |
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| 2014 |
Egidi F, Segado M, Koch H, Cappelli C, Barone V. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. The Journal of Chemical Physics. 141: 224114. PMID 25494739 DOI: 10.1063/1.4903307 |
0.383 |
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| 2014 |
Benassi E, Cappelli C, Carlotti B, Barone V. An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases. Physical Chemistry Chemical Physics : Pccp. 16: 26963-73. PMID 25377174 DOI: 10.1039/C4Cp03419H |
0.408 |
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| 2014 |
Baiardi A, Bloino J, Barone V. A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects. The Journal of Chemical Physics. 141: 114108. PMID 25240346 DOI: 10.1063/1.4895534 |
0.727 |
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| 2014 |
Baiardi A, Latouche C, Bloino J, Barone V. Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study. Dalton Transactions (Cambridge, England : 2003). 43: 17610-4. PMID 25207752 DOI: 10.1039/C4Dt02151G |
0.709 |
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| 2014 |
Barone V, Biczysko M, Borkowska-Panek M, Bloino J. A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3355-64. PMID 25182331 DOI: 10.1002/Cphc.201402300 |
0.439 |
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| 2014 |
Barone V, Biczysko M, Bloino J, Puzzarini C. Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane. The Journal of Chemical Physics. 141: 034107. PMID 25053301 DOI: 10.1063/1.4887357 |
0.45 |
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| 2014 |
De Mitri N, Prampolini G, Monti S, Barone V. Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle. Physical Chemistry Chemical Physics : Pccp. 16: 16573-87. PMID 24988373 DOI: 10.1039/C4Cp01828A |
0.386 |
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| 2014 |
Skouteris D, Barone V. A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules. The Journal of Chemical Physics. 140: 244104. PMID 24985615 DOI: 10.1063/1.4883677 |
0.405 |
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| 2014 |
Carlotti B, Benassi E, Spalletti A, Fortuna CG, Elisei F, Barone V. Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative. Physical Chemistry Chemical Physics : Pccp. 16: 13984-94. PMID 24898848 DOI: 10.1039/C4Cp00631C |
0.366 |
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| 2014 |
Puzzarini C, Penocchio E, Biczysko M, Barone V. Molecular structure and spectroscopic signatures of acrolein: theory meets experiment. The Journal of Physical Chemistry. A. 118: 6648-56. PMID 24842714 DOI: 10.1021/Jp503672G |
0.41 |
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| 2014 |
Barone V, Baiardi A, Bloino J. New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra. Chirality. 26: 588-600. PMID 24839096 DOI: 10.1002/Chir.22325 |
0.727 |
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| 2014 |
Barone V, Cacelli I, Ferretti A, Visciarelli M. Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach. The Journal of Physical Chemistry. B. 118: 4976-81. PMID 24739000 DOI: 10.1021/Jp502065C |
0.353 |
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| 2014 |
Fornaro T, Biczysko M, Monti S, Barone V. Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers. Physical Chemistry Chemical Physics : Pccp. 16: 10112-28. PMID 24531740 DOI: 10.1039/C3Cp54724H |
0.46 |
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| 2014 |
Carta L, Biczysko M, Bloino J, Licari D, Barone V. Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes. Physical Chemistry Chemical Physics : Pccp. 16: 2897-911. PMID 24424261 DOI: 10.1039/C3Cp50499A |
0.336 |
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| 2014 |
Barone V, Biczysko M, Bloino J. Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation. Physical Chemistry Chemical Physics : Pccp. 16: 1759-87. PMID 24346191 DOI: 10.1039/C3Cp53413H |
0.4 |
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| 2014 |
Baiardi A, Bloino J, Barone V. Publisher's Note: “A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller, and Duschinsky effects” [J. Chem. Phys. 141, 114108 (2014)] The Journal of Chemical Physics. 141: 149902. DOI: 10.1063/1.4897516 |
0.672 |
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| 2014 |
Barone V, Cacelli I, Crescenzi O, D'Ischia M, Ferretti A, Prampolini G, Villani G. Unraveling the interplay of different contributions to the stability of the quinhydrone dimer Rsc Advances. 4: 876-885. DOI: 10.1039/C3Ra46191B |
0.389 |
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| 2014 |
Prampolini G, Monti S, De Mitri N, Barone V. Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties Chemical Physics Letters. 601: 134-138. DOI: 10.1016/J.Cplett.2014.04.001 |
0.357 |
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| 2014 |
Barone V, Biczysko M, Bloino J, Carta L, Pedone A. Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases Computational and Theoretical Chemistry. 1037: 35-48. DOI: 10.1016/J.Comptc.2014.03.027 |
0.4 |
|
| 2013 |
Baiardi A, Bloino J, Barone V. General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. Journal of Chemical Theory and Computation. 9: 4097-115. PMID 26592403 DOI: 10.1021/Ct400450K |
0.729 |
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| 2013 |
Barone V, Boilleau C, Cacelli I, Ferretti A, Monti S, Prampolini G. Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study. Journal of Chemical Theory and Computation. 9: 300-7. PMID 26589032 DOI: 10.1021/Ct300790C |
0.317 |
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| 2013 |
Barone V, Biczysko M, Bloino J, Puzzarini C. Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment. Journal of Chemical Theory and Computation. 9: 1533-47. PMID 26587615 DOI: 10.1021/Ct3010672 |
0.449 |
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| 2013 |
Hermosilla L, Prampolini G, Calle P, García de la Vega JM, Brancato G, Barone V. Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution. Journal of Chemical Theory and Computation. 9: 3626-36. PMID 26584116 DOI: 10.1021/Ct4003256 |
0.409 |
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| 2013 |
Avila Ferrer FJ, Barone V, Cappelli C, Santoro F. Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene. Journal of Chemical Theory and Computation. 9: 3597-611. PMID 26584114 DOI: 10.1021/Ct400197Y |
0.318 |
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| 2013 |
Barone V, Carnimeo I, Scalmani G. Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach. Journal of Chemical Theory and Computation. 9: 2052-71. PMID 26583552 DOI: 10.1021/Ct301050X |
0.445 |
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| 2013 |
Barone V, Boilleau C, Cacelli I, Ferretti A, Prampolini G. Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study. Journal of Chemical Theory and Computation. 9: 1958-63. PMID 26583546 DOI: 10.1021/Ct400020X |
0.396 |
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| 2013 |
Lipparini F, Egidi F, Cappelli C, Barone V. The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? Journal of Chemical Theory and Computation. 9: 1880-4. PMID 26583540 DOI: 10.1021/Ct400061Z |
0.635 |
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| 2013 |
Caricato M, Lipparini F, Scalmani G, Cappelli C, Barone V. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model. Journal of Chemical Theory and Computation. 9: 3035-3042. PMID 26504458 DOI: 10.1021/Ct4003288 |
0.682 |
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| 2013 |
De Mitri N, Monti S, Prampolini G, Barone V. Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach. Journal of Chemical Theory and Computation. 9: 4507-4516. PMID 26504457 DOI: 10.1021/Ct4005799 |
0.447 |
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| 2013 |
Maranzana A, Giordana A, Indarto A, Tonachini G, Barone V, Causà M, Pavone M. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes. The Journal of Chemical Physics. 139: 244306. PMID 24387369 DOI: 10.1063/1.4846295 |
0.381 |
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| 2013 |
Charmet AP, Stoppa P, Tasinato N, Giorgianni S, Barone V, Biczysko M, Bloino J, Cappelli C, Carnimeo I, Puzzarini C. An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane. The Journal of Chemical Physics. 139: 164302. PMID 24182024 DOI: 10.1063/1.4825380 |
0.424 |
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| 2013 |
Grubiši? S, Brancato G, Barone V. An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems. Physical Chemistry Chemical Physics : Pccp. 15: 17395-407. PMID 24022462 DOI: 10.1039/C3Cp52721B |
0.325 |
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| 2013 |
Puzzarini C, Biczysko M, Barone V, Peña I, Cabezas C, Alonso JL. Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study. Physical Chemistry Chemical Physics : Pccp. 15: 16965-75. PMID 24002739 DOI: 10.1039/C3Cp52347K |
0.389 |
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| 2013 |
Carnimeo I, Puzzarini C, Tasinato N, Stoppa P, Charmet AP, Biczysko M, Cappelli C, Barone V. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds. The Journal of Chemical Physics. 139: 074310. PMID 23968095 DOI: 10.1063/1.4817401 |
0.411 |
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| 2013 |
Monti S, Corozzi A, Fristrup P, Joshi KL, Shin YK, Oelschlaeger P, van Duin AC, Barone V. Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. Physical Chemistry Chemical Physics : Pccp. 15: 15062-77. PMID 23925839 DOI: 10.1039/C3Cp51931G |
0.319 |
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| 2013 |
Monti S, Bramanti E, Della Porta V, Onor M, D'Ulivo A, Barone V. Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 15: 14736-47. PMID 23904010 DOI: 10.1039/C3Cp52404C |
0.331 |
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| 2013 |
Pezzella A, Crescenzi O, Panzella L, Napolitano A, Land EJ, Barone V, d'Ischia M. Free radical coupling of o-semiquinones uncovered. Journal of the American Chemical Society. 135: 12142-9. PMID 23862650 DOI: 10.1021/Ja4067332 |
0.31 |
|
| 2013 |
Egidi F, Bloino J, Cappelli C, Barone V. Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine. Chirality. 25: 701-8. PMID 23857879 DOI: 10.1002/Chir.22200 |
0.394 |
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| 2013 |
Pescitelli G, Barone V, Di Bari L, Rizzo A, Santoro F. Vibronic coupling dominates the electronic circular dichroism of the benzene chromophore ¹L(b) band. The Journal of Organic Chemistry. 78: 7398-405. PMID 23834013 DOI: 10.1021/Jo401112V |
0.307 |
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| 2013 |
Barone V, Biczysko M, Bloino J, Egidi F, Puzzarini C. Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical. The Journal of Chemical Physics. 138: 234303. PMID 23802956 DOI: 10.1063/1.4810863 |
0.414 |
|
| 2013 |
Lipparini F, Cappelli C, Barone V. A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications. The Journal of Chemical Physics. 138: 234108. PMID 23802952 DOI: 10.1063/1.4811113 |
0.654 |
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| 2013 |
Pedone A, Gambuzzi E, Barone V, Bonacchi S, Genovese D, Rampazzo E, Prodi L, Montalti M. Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations. Physical Chemistry Chemical Physics : Pccp. 15: 12360-72. PMID 23783271 DOI: 10.1039/C3Cp51943K |
0.378 |
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| 2013 |
Barone V, Cacelli I, Ferretti A, Visciarelli M. Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach. Physical Chemistry Chemical Physics : Pccp. 15: 11409-19. PMID 23744042 DOI: 10.1039/C3Cp50974E |
0.317 |
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| 2013 |
Barone V, Biczysko M, Bloino J, Puzzarini C. Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine. Physical Chemistry Chemical Physics : Pccp. 15: 10094-111. PMID 23599122 DOI: 10.1039/C3Cp50439E |
0.414 |
|
| 2013 |
Barone V, Cacelli I, De Mitri N, Licari D, Monti S, Prampolini G. Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data. Physical Chemistry Chemical Physics : Pccp. 15: 3736-51. PMID 23389748 DOI: 10.1039/C3Cp44179B |
0.355 |
|
| 2013 |
Sgarbossa A, Monti S, Lenci F, Bramanti E, Bizzarri R, Barone V. The effects of ferulic acid on β-amyloid fibrillar structures investigated through experimental and computational techniques. Biochimica Et Biophysica Acta. 1830: 2924-37. PMID 23291428 DOI: 10.1016/J.Bbagen.2012.12.023 |
0.327 |
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| 2013 |
Prampolini G, Bellina F, Biczysko M, Cappelli C, Carta L, Lessi M, Pucci A, Ruggeri G, Barone V. Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1996-2004. PMID 23280815 DOI: 10.1002/Chem.201203672 |
0.33 |
|
| 2013 |
Barone V, Biczysko M, Bloino J, Puzzarini C. Glycine conformers: a never-ending story? Physical Chemistry Chemical Physics : Pccp. 15: 1358-63. PMID 23247893 DOI: 10.1039/C2Cp43884D |
0.395 |
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| 2013 |
Lin N, Barone V, Cappelli C, Zhao X, Ruud K, Santoro F. Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect Molecular Physics. 111: 1511-1525. DOI: 10.1080/00268976.2013.809490 |
0.402 |
|
| 2013 |
Di Valentin M, Salvadori E, Barone V, Carbonera D. Unravelling electronic and structural requisites of triplet-triplet energy transfer by advanced electron paramagnetic resonance and density functional theory Molecular Physics. 111: 2914-2932. DOI: 10.1080/00268976.2013.807368 |
0.352 |
|
| 2013 |
Zerbetto M, Licari D, Barone V, Polimeno A. Computational tools for the interpretation of electron spin resonance spectra in solution Molecular Physics. 111: 2746-2756. DOI: 10.1080/00268976.2013.800602 |
0.412 |
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| 2013 |
Egidi F, Bloino J, Cappelli C, Barone V, Tomasi J. Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: An integrated computational approach Molecular Physics. 111: 1345-1354. DOI: 10.1080/00268976.2013.796413 |
0.415 |
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| 2013 |
Koenig M, Bottari G, Brancato G, Barone V, Guldi DM, Torres T. Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods Chemical Science. 4: 2502-2511. DOI: 10.1039/C3Sc50290B |
0.357 |
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| 2013 |
Merten C, Bloino J, Barone V, Xu Y. Anharmonicity effects in the vibrational CD spectra of propylene oxide Journal of Physical Chemistry Letters. 4: 3424-3428. DOI: 10.1021/Jz401854Y |
0.353 |
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| 2013 |
Caricato M, Lipparini F, Scalmani G, Cappelli C, Barone V. Vertical electronic excitations in solution with the EOM-CCSD method combined with a polarizable explicit/implicit solvent model Journal of Chemical Theory and Computation. 9: 3035-3042. DOI: 10.1021/ct4003288 |
0.602 |
|
| 2013 |
Lipparini F, Egidi F, Cappelli C, Barone V. The optical rotation of methyloxirane in aqueous solution: A never ending story? Journal of Chemical Theory and Computation. 9: 1880-1884. DOI: 10.1021/ct400061z |
0.545 |
|
| 2012 |
Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. Journal of Chemical Theory and Computation. 8: 4270-4278. PMID 26605590 DOI: 10.1021/Ct300635C |
0.621 |
|
| 2012 |
Lipparini F, Cappelli C, Barone V. Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian. Journal of Chemical Theory and Computation. 8: 4153-4165. PMID 26605581 DOI: 10.1021/Ct3005062 |
0.666 |
|
| 2012 |
Egidi F, Barone V, Bloino J, Cappelli C. Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model. Journal of Chemical Theory and Computation. 8: 585-97. PMID 26596607 DOI: 10.1021/Ct2008473 |
0.404 |
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| 2012 |
Bloino J, Biczysko M, Barone V. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies. Journal of Chemical Theory and Computation. 8: 1015-36. PMID 26593363 DOI: 10.1021/Ct200814M |
0.442 |
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| 2012 |
Cappelli C, Bloino J, Lipparini F, Barone V. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase. The Journal of Physical Chemistry Letters. 3: 1766-73. PMID 26291857 DOI: 10.1021/Jz3006139 |
0.676 |
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| 2012 |
Barone V, Ferretti A, Pino I. Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: protonated cyanidin. Physical Chemistry Chemical Physics : Pccp. 14: 16130-7. PMID 23114685 DOI: 10.1039/C2Cp42657A |
0.358 |
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| 2012 |
Grubiši? S, Brancato G, Pedone A, Barone V. Extension of the AMBER force field to cyclic α,α dialkylated peptides. Physical Chemistry Chemical Physics : Pccp. 14: 15308-20. PMID 23051698 DOI: 10.1039/C2Cp42713C |
0.361 |
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| 2012 |
Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F. Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path. Physical Chemistry Chemical Physics : Pccp. 14: 13350-64. PMID 22933313 DOI: 10.1039/C2Cp41522D |
0.389 |
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| 2012 |
Salvadori E, Di Valentin M, Kay CW, Pedone A, Barone V, Carbonera D. The electronic structure of the lutein triplet state in plant light-harvesting complex II. Physical Chemistry Chemical Physics : Pccp. 14: 12238-51. PMID 22864767 DOI: 10.1039/C2Cp40877E |
0.371 |
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| 2012 |
Barone V, Baiardi A, Biczysko M, Bloino J, Cappelli C, Lipparini F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. Physical Chemistry Chemical Physics : Pccp. 14: 12404-22. PMID 22772710 DOI: 10.1039/C2Cp41006K |
0.781 |
|
| 2012 |
Bloino J, Barone V. A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies. The Journal of Chemical Physics. 136: 124108. PMID 22462836 DOI: 10.1063/1.3695210 |
0.395 |
|
| 2012 |
Dargiewicz M, Biczysko M, Improta R, Barone V. Solvent effects on electron-driven proton-transfer processes: adenine-thymine base pairs. Physical Chemistry Chemical Physics : Pccp. 14: 8981-9. PMID 22398748 DOI: 10.1039/C2Cp23890J |
0.386 |
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| 2012 |
Zazza C, Rutigliano M, Sanna N, Barone V, Cacciatore M. Oxygen adsorption on β-quartz model surfaces: some insights from density functional theory calculations and semiclassical time-dependent dynamics. The Journal of Physical Chemistry. A. 116: 1975-83. PMID 22295901 DOI: 10.1021/Jp205517J |
0.318 |
|
| 2012 |
Cappelli C, Bloino J, Lipparini F, Barone V. Toward Ab initio anharmonic vibrational circular dichroism spectra in the condensed phase Journal of Physical Chemistry Letters. 3: 1766-1773. DOI: 10.1021/jz3006139 |
0.593 |
|
| 2012 |
Pedone A, Bloino J, Barone V. Role of host-guest interactions in tuning the optical properties of coumarin derivatives incorporated in MCM-41: A TD-DFT investigation Journal of Physical Chemistry C. 116: 17807-17818. DOI: 10.1021/Jp305294U |
0.343 |
|
| 2012 |
Monti S, van Duin ACT, Kim S, Barone V. Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution The Journal of Physical Chemistry C. 116: 5141-5150. DOI: 10.1021/Jp2121593 |
0.33 |
|
| 2012 |
Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V. Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian Journal of Chemical Theory and Computation. 8: 4270-4278. DOI: 10.1021/ct300635c |
0.584 |
|
| 2012 |
Lipparini F, Cappelli C, Barone V. Linear response theory and electronic transition energies for a fully polarizable QM/classical hamiltonian Journal of Chemical Theory and Computation. 8: 4153-4165. DOI: 10.1021/ct3005062 |
0.582 |
|
| 2012 |
Biczysko M, Bloino J, Carnimeo I, Panek P, Barone V. Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case Journal of Molecular Structure. 1009: 74-82. DOI: 10.1016/J.Molstruc.2011.10.012 |
0.432 |
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| 2012 |
Barone V, Cacelli I, Ferretti A, Visciarelli M. Theoretical study of a molecular junction with asymmetric current/voltage characteristics Chemical Physics Letters. 549: 1-5. DOI: 10.1016/J.Cplett.2012.08.077 |
0.373 |
|
| 2012 |
Zazza C, Mancini G, Brancato G, Sanna N, Barone V. Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory Computational and Theoretical Chemistry. 985: 53-61. DOI: 10.1016/J.Comptc.2012.01.039 |
0.407 |
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| 2012 |
Barone V, Biczysko M, Bloino J, Borkowska-Panek M, Carnimeo I, Panek P. Toward anharmonic computations of vibrational spectra for large molecular systems International Journal of Quantum Chemistry. 112: 2185-2200. DOI: 10.1002/Qua.23224 |
0.442 |
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| 2012 |
Leone L, Crescenzi O, Napolitano A, Barone V, D'Ischia M. The δ 2,2′-bi(2H-1,4-benzothiazine) structural motif of red hair pigments revisited: Photochromism and acidichromism in a unique four-state system European Journal of Organic Chemistry. 5136-5140. DOI: 10.1002/Ejoc.201200673 |
0.351 |
|
| 2011 |
Lipparini F, Barone V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. Journal of Chemical Theory and Computation. 7: 3711-24. PMID 26598266 DOI: 10.1021/Ct200376Z |
0.648 |
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| 2011 |
Puzzarini C, Biczysko M, Barone V. Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model. Journal of Chemical Theory and Computation. 7: 3702-10. PMID 26598265 DOI: 10.1021/Ct200552M |
0.408 |
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| 2011 |
Trani F, Scalmani G, Zheng G, Carnimeo I, Frisch MJ, Barone V. Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. Journal of Chemical Theory and Computation. 7: 3304-13. PMID 26598164 DOI: 10.1021/Ct200461Y |
0.355 |
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| 2011 |
Santoro F, Cappelli C, Barone V. Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects. Journal of Chemical Theory and Computation. 7: 1824-39. PMID 26596444 DOI: 10.1021/Ct200054W |
0.402 |
|
| 2011 |
Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets. Journal of Chemical Theory and Computation. 7: 699-706. PMID 26596301 DOI: 10.1021/Ct100602Y |
0.354 |
|
| 2011 |
Branduardi D, De Vivo M, Rega N, Barone V, Cavalli A. Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations. Journal of Chemical Theory and Computation. 7: 539-43. PMID 26596288 DOI: 10.1021/Ct100547A |
0.323 |
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| 2011 |
Monti S, Cicogna F, Passaglia E, Prampolini G, Barone V. Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures. Physical Chemistry Chemical Physics : Pccp. 13: 21471-8. PMID 22052212 DOI: 10.1039/C1Cp22878A |
0.377 |
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| 2011 |
Brancato G, Barone V. Free energy landscapes of ion coordination in aqueous solution. The Journal of Physical Chemistry. B. 115: 12875-8. PMID 21942208 DOI: 10.1021/Jp207018J |
0.322 |
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| 2011 |
Cappelli C, Lipparini F, Bloino J, Barone V. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects. The Journal of Chemical Physics. 135: 104505. PMID 21932908 DOI: 10.1063/1.3630920 |
0.658 |
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| 2011 |
Avila Ferrer FJ, Improta R, Santoro F, Barone V. Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach. Physical Chemistry Chemical Physics : Pccp. 13: 17007-12. PMID 21879070 DOI: 10.1039/C1Cp22115A |
0.428 |
|
| 2011 |
Carnimeo I, Biczysko M, Bloino J, Barone V. Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100). Physical Chemistry Chemical Physics : Pccp. 13: 16713-27. PMID 21858336 DOI: 10.1039/C1Cp21636H |
0.384 |
|
| 2011 |
Pedone A, Prampolini G, Monti S, Barone V. Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations. Physical Chemistry Chemical Physics : Pccp. 13: 16689-97. PMID 21858292 DOI: 10.1039/C1Cp21475F |
0.361 |
|
| 2011 |
Collini E, Carlotto S, Ferrante C, Bozio R, Polimeno A, Bloino J, Barone V, Ronchi E, Beverina L, Pagani GA. Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region. Physical Chemistry Chemical Physics : Pccp. 13: 12087-94. PMID 21625702 DOI: 10.1039/C1Cp20945K |
0.354 |
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| 2011 |
Picconi D, Barone V, Lami A, Santoro F, Improta R. The interplay between ππ*/nπ* excited states in gas-phase thymine: a quantum dynamical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1957-68. PMID 21542093 DOI: 10.1002/Cphc.201001080 |
0.31 |
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| 2011 |
Capelli L, Crescenzi O, Manini P, Pezzella A, Barone V, d'Ischia M. π-Electron manipulation of the 5,6-dihydroxyindole/quinone system by 3-alkynylation: mild acid-mediated entry to (cross)-conjugated scaffolds and paradigms for medium-tunable chromophores. The Journal of Organic Chemistry. 76: 4457-66. PMID 21539372 DOI: 10.1021/Jo200232T |
0.327 |
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| 2011 |
Pietraperzia G, Pasquini M, Mazzoni F, Piani G, Becucci M, Biczysko M, Michalski D, Bloino J, Barone V. Noncovalent interactions in the gas phase: the anisole-phenol complex. The Journal of Physical Chemistry. A. 115: 9603-11. PMID 21524053 DOI: 10.1021/Jp200444A |
0.404 |
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| 2011 |
Puzzarini C, Barone V. Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil. Physical Chemistry Chemical Physics : Pccp. 13: 7189-97. PMID 21409277 DOI: 10.1039/C0Cp02636K |
0.434 |
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| 2011 |
Rega N, Brancato G, Petrone A, Caruso P, Barone V. Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: the Zn(II) ion in aqueous solution as a case study. The Journal of Chemical Physics. 134: 074504. PMID 21341856 DOI: 10.1063/1.3549827 |
0.373 |
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| 2011 |
Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach. Physical Chemistry Chemical Physics : Pccp. 13: 4709-14. PMID 21279231 DOI: 10.1039/C0Cp01878C |
0.348 |
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| 2011 |
Barone V, Bloino J, Monti S, Pedone A, Prampolini G. Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. Physical Chemistry Chemical Physics : Pccp. 13: 2160-6. PMID 21127788 DOI: 10.1039/C0Cp01320J |
0.434 |
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| 2011 |
Cappelli C, Lipparini F, Bloino J, Barone V. Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)] The Journal of Chemical Physics. 135: 149901. DOI: 10.1063/1.3653267 |
0.62 |
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| 2011 |
Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study The Journal of Physical Chemistry C. 115: 4145-4154. DOI: 10.1021/Jp111150D |
0.374 |
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| 2011 |
Lipparini F, Barone V. Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation Journal of Chemical Theory and Computation. 7: 3711-3724. DOI: 10.1021/ct200376z |
0.571 |
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| 2011 |
Pedone A, Prampolini G, Monti S, Barone V. Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties. Chemistry of Materials. 23: 5016-5023. DOI: 10.1021/Cm202436B |
0.34 |
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| 2011 |
Dondi D, Cimino P, Barone V, Buttafava A, Lanzalunga O, Faucitano A. Matrix EPR and QM study of a model aromatic thioether radical-cation Tetrahedron Letters. 52: 4097-4102. DOI: 10.1016/J.Tetlet.2011.05.113 |
0.332 |
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| 2010 |
Biczysko M, Panek P, Scalmani G, Bloino J, Barone V. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies. Journal of Chemical Theory and Computation. 6: 2115-25. PMID 26615939 DOI: 10.1021/Ct100212P |
0.381 |
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| 2010 |
Puzzarini C, Biczysko M, Barone V. Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations. Journal of Chemical Theory and Computation. 6: 828-38. PMID 26613310 DOI: 10.1021/Ct900594H |
0.403 |
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| 2010 |
Puzzarini C, Barone V. Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases. The Journal of Chemical Physics. 133: 184301. PMID 21073217 DOI: 10.1063/1.3503763 |
0.402 |
|
| 2010 |
Schiccheri N, Pasquini M, Piani G, Pietraperzia G, Becucci M, Biczysko M, Bloino J, Barone V. Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer. Physical Chemistry Chemical Physics : Pccp. 12: 13547-54. PMID 20871883 DOI: 10.1039/C002992K |
0.427 |
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| 2010 |
Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V. DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach. Molecular Biosystems. 6: 2230-40. PMID 20842307 DOI: 10.1039/C0Mb00025F |
0.329 |
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| 2010 |
Pavone M, Biczysko M, Rega N, Barone V. Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches. The Journal of Physical Chemistry. B. 114: 11509-14. PMID 20715877 DOI: 10.1021/Jp102232C |
0.355 |
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| 2010 |
Stendardo E, Pedone A, Cimino P, Cristina Menziani M, Crescenzi O, Barone V. Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization. Physical Chemistry Chemical Physics : Pccp. 12: 11697-709. PMID 20714476 DOI: 10.1039/C001481H |
0.41 |
|
| 2010 |
Barone V, Cimino P, Pedone A. An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution. Magnetic Resonance in Chemistry : Mrc. 48: S11-22. PMID 20625984 DOI: 10.1002/Mrc.2640 |
0.413 |
|
| 2010 |
Brancato G, Rega N, Barone V. Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy. Physical Chemistry Chemical Physics : Pccp. 12: 10736-9. PMID 20614081 DOI: 10.1039/C003005H |
0.377 |
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| 2010 |
Barone V, Bloino J, Monti S, Pedone A, Prampolini G. Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution. Physical Chemistry Chemical Physics : Pccp. 12: 10550-61. PMID 20614057 DOI: 10.1039/C002722G |
0.443 |
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| 2010 |
Arzillo M, Pezzella A, Crescenzi O, Napolitano A, Land EJ, Barone V, d'Ischia M. Cyclic structural motifs in 5,6-dihydroxyindole polymerization uncovered: biomimetic modular buildup of a unique five-membered macrocycle. Organic Letters. 12: 3250-3. PMID 20572675 DOI: 10.1021/Ol101188C |
0.306 |
|
| 2010 |
Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V. Simulating DNA hybridization on an amine-functionalized silicon substrate. The Journal of Physical Chemistry. B. 114: 8341-9. PMID 20533843 DOI: 10.1021/Jp103268Z |
0.314 |
|
| 2010 |
Santoro F, Barone V, Lami A, Improta R. The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study Physical Chemistry Chemical Physics. 12: 4934-4948. PMID 20442950 DOI: 10.1039/B925108A |
0.363 |
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| 2010 |
Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces. Physical Chemistry Chemical Physics : Pccp. 12: 4201-9. PMID 20379513 DOI: 10.1039/B925041G |
0.335 |
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| 2010 |
Pedone A, Biczysko M, Barone V. Environmental effects in computational spectroscopy: accuracy and interpretation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 1812-32. PMID 20358575 DOI: 10.1002/Cphc.200900976 |
0.413 |
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| 2010 |
Cimino P, Pedone A, Stendardo E, Barone V. Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case. Physical Chemistry Chemical Physics : Pccp. 12: 3741-6. PMID 20358068 DOI: 10.1039/B924500F |
0.398 |
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| 2010 |
Pedone A, Barone V. Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study. Physical Chemistry Chemical Physics : Pccp. 12: 2722-9. PMID 20200750 DOI: 10.1039/B923419E |
0.415 |
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| 2010 |
Taglialatela-Scafati O, Fattorusso E, Romano A, Scala F, Barone V, Cimino P, Stendardo E, Catalanotti B, Persico M, Fattorusso C. Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials. Organic & Biomolecular Chemistry. 8: 846-56. PMID 20135043 DOI: 10.1039/B918600J |
0.33 |
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| 2010 |
Barone V, Cacelli I, Ferretti A, Prampolini G. Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation. The Journal of Chemical Physics. 131: 224103. PMID 20001020 DOI: 10.1063/1.3271240 |
0.341 |
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| 2010 |
Rutigliano M, Zazza C, Sanna N, Pieretti A, Mancini G, Barone V, Cacciatore M. Oxygen adsorption on beta-cristobalite polymorph: ab initio modeling and semiclassical time-dependent dynamics. The Journal of Physical Chemistry. A. 113: 15366-75. PMID 19845325 DOI: 10.1021/Jp9066026 |
0.332 |
|
| 2010 |
Improta R, Santoro F, Barone V, Lami A. Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case. The Journal of Physical Chemistry. A. 113: 15346-54. PMID 19821596 DOI: 10.1021/Jp906278T |
0.378 |
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| 2010 |
Pietraperzia G, Pasquini M, Schiccheri N, Piani G, Becucci M, Castellucci E, Biczysko M, Bloino J, Barone V. The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system. The Journal of Physical Chemistry. A. 113: 14343-51. PMID 19813719 DOI: 10.1021/Jp903236Z |
0.387 |
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| 2010 |
Santoro F, Barone V, Improta R. Excited states decay of the A-T DNA: A PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)(2).(1-methyl-thymine)(2) stacked tetramer. Journal of the American Chemical Society. 131: 15232-45. PMID 19803481 DOI: 10.1021/Ja904777H |
0.328 |
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| 2010 |
Improta R, Barone V, Lami A, Santoro F. Quantum dynamics of the ultrafast pi pi*/n pi* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile. The Journal of Physical Chemistry. B. 113: 14491-503. PMID 19780519 DOI: 10.1021/Jp906524P |
0.388 |
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| 2010 |
Barone V, Cacelli I, Cimino P, Ferretti A, Monti S, Prampolini G. Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches. The Journal of Physical Chemistry. A. 113: 15150-5. PMID 19711967 DOI: 10.1021/Jp9053346 |
0.381 |
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| 2010 |
Casarin M, Marino MD, Forrer D, Sambi M, Sedona F, Tondello E, Vittadini A, Barone V, Pavone M. Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): a Comprehensive STM/DFT Study The Journal of Physical Chemistry C. 114: 2144-2153. DOI: 10.1021/Jp904260P |
0.31 |
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| 2010 |
Bloino J, Biczysko M, Santoro F, Barone V. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra Journal of Chemical Theory and Computation. 6: 1256-1274. DOI: 10.1021/Ct9006772 |
0.41 |
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| 2010 |
Barone V, Biczysko M, Brancato G. Chapter 2 - Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes Advances in Quantum Chemistry. 59: 17-57. DOI: 10.1016/S0065-3276(10)59002-6 |
0.303 |
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| 2010 |
Brancato G, Rega N, Barone V. Microsolvation of uracil anion radical in aqueous solution: a QM/MM study Chemical Physics Letters. 500: 104-110. DOI: 10.1016/J.Cplett.2010.09.078 |
0.355 |
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| 2010 |
Barone V, Bloino J, Guido CA, Lipparini F. A fully automated implementation of VPT2 Infrared intensities Chemical Physics Letters. 496: 157-161. DOI: 10.1016/J.Cplett.2010.07.012 |
0.602 |
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| 2010 |
Improta R, Lami A, Barone V, Santoro F. Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution International Journal of Quantum Chemistry. 110: 624-636. DOI: 10.1002/Qua.22180 |
0.438 |
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| 2010 |
Puzzarini C, Barone V. Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations International Journal of Quantum Chemistry. 110: 637-655. DOI: 10.1002/Qua.22132 |
0.414 |
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| 2009 |
Barone V, Bloino J, Biczysko M, Santoro F. Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems. Journal of Chemical Theory and Computation. 5: 540-54. PMID 26610221 DOI: 10.1021/Ct8004744 |
0.438 |
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| 2009 |
Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA. Physical Chemistry Chemical Physics : Pccp. 11: 10644-56. PMID 20145809 DOI: 10.1039/B914386F |
0.318 |
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| 2009 |
Barone V, Bloino J, Biczysko M. Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical. Physical Chemistry Chemical Physics : Pccp. 12: 1092-101. PMID 20094674 DOI: 10.1039/B915246F |
0.424 |
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| 2009 |
Pedone A, Bloino J, Monti S, Prampolini G, Barone V. Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study. Physical Chemistry Chemical Physics : Pccp. 12: 1000-6. PMID 20066385 DOI: 10.1039/B920255B |
0.403 |
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| 2009 |
Puzzarini C, Barone V. On the stability of X2NO radicals (X = F, Cl, Br, I). Physical Chemistry Chemical Physics : Pccp. 11: 11463-70. PMID 20024417 DOI: 10.1039/B917446J |
0.32 |
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| 2009 |
Sementa L, D'Amore M, Barone V, Busico V, Causa' M. A quantum mechanical study of TiCl3 alpha, beta and gamma crystal phases: geometry, electronic structure and magnetism. Physical Chemistry Chemical Physics : Pccp. 11: 11264-75. PMID 20024395 DOI: 10.1039/B917013H |
0.34 |
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| 2009 |
Credendino R, Busico V, Causà M, Barone V, Budzelaar PH, Zicovich-Wilson C. Periodic DFT modeling of bulk and surface properties of MgCl2. Physical Chemistry Chemical Physics : Pccp. 11: 6525-32. PMID 19809686 DOI: 10.1039/B905676A |
0.302 |
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| 2009 |
Williams F, Chen GF, Mattar SM, Scudder PH, Trieber DA, Saven JG, Whritenour DC, Cimino P, Barone V. Magneto-structural relationships for radical cation and neutral pyridinophane structures with intrabridgehead nitrogen atoms. An integrated experimental and quantum mechanical study. The Journal of Physical Chemistry. B. 113: 9026-34. PMID 19507811 DOI: 10.1021/Jp902493E |
0.404 |
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| 2009 |
Improta R, Ferrante C, Bozio R, Barone V. The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study. Physical Chemistry Chemical Physics : Pccp. 11: 4664-73. PMID 19475188 DOI: 10.1039/B902521A |
0.385 |
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| 2009 |
Barone V, Cacelli I, Ferretti A, Prampolini G. Modified virtual orbitals for CI calculations of energy splitting in organic diradicals. Physical Chemistry Chemical Physics : Pccp. 11: 3854-60. PMID 19440612 DOI: 10.1039/B902051A |
0.373 |
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| 2009 |
Pezzella A, Panzella L, Crescenzi O, Napolitano A, Navaratnam S, Edge R, Land EJ, Barone V, d'Ischia M. Lack of visible chromophore development in the pulse radiolysis oxidation of 5,6-dihydroxyindole-2-carboxylic acid oligomers: DFT investigation and implications for eumelanin absorption properties. The Journal of Organic Chemistry. 74: 3727-34. PMID 19385623 DOI: 10.1021/Jo900250V |
0.328 |
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| 2009 |
Sanna N, Chillemi G, Gontrani L, Grandi A, Mancini G, Castelli S, Zagotto G, Zazza C, Barone V, Desideri A. UV-vis spectra of the anticancer camptothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study. The Journal of Physical Chemistry. B. 113: 5369-75. PMID 19334673 DOI: 10.1021/Jp809801Y |
0.392 |
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| 2009 |
Lin N, Santoro F, Rizzo A, Luo Y, Zhao X, Barone V. Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone. The Journal of Physical Chemistry. A. 113: 4198-207. PMID 19253990 DOI: 10.1021/Jp8105925 |
0.403 |
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| 2009 |
Klamt A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ. On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". Accounts of Chemical Research. 42: 489-92; discussion 4. PMID 19222200 DOI: 10.1021/Ar800187P |
0.541 |
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| 2009 |
Puzzarini C, Barone V. Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO. The Journal of Chemical Physics. 129: 084306. PMID 19044822 DOI: 10.1063/1.2969820 |
0.374 |
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| 2009 |
Santoro F, Barone V, Improta R. Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2531-7. PMID 19006164 DOI: 10.1002/Cphc.200800617 |
0.39 |
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| 2009 |
Barone V, Casarin M, Forrer D, Pavone M, Sambi M, Vittadini A. Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. Journal of Computational Chemistry. 30: 934-9. PMID 18785153 DOI: 10.1002/Jcc.21112 |
0.312 |
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| 2009 |
Improta R, Barone V. PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model Journal of Molecular Structure: Theochem. 914: 87-93. DOI: 10.1016/J.Theochem.2009.02.021 |
0.392 |
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| 2009 |
Trani F, Causà M, Lettieri S, Setaro A, Ninno D, Barone V, Maddalena P. Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts Microelectronics Journal. 40: 236-238. DOI: 10.1016/J.Mejo.2008.07.060 |
0.307 |
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| 2009 |
Brancato G, Rega N, Barone V. Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions Chemical Physics Letters. 483: 177-181. DOI: 10.1016/J.Cplett.2009.10.069 |
0.31 |
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| 2009 |
Biczysko M, Panek P, Barone V. Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals Chemical Physics Letters. 475: 105-110. DOI: 10.1016/J.Cplett.2009.05.030 |
0.375 |
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| 2009 |
Biczysko M, Bloino J, Barone V. First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical Chemical Physics Letters. 471: 143-147. DOI: 10.1016/J.Cplett.2009.01.082 |
0.409 |
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| 2009 |
Puzzarini C, Barone V. The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases Chemical Physics Letters. 467: 276-280. DOI: 10.1016/J.Cplett.2008.11.067 |
0.38 |
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| 2009 |
Zerbetto M, Polimeno A, Barone V. Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach Computer Physics Communications. 180: 2680-2697. DOI: 10.1016/J.Cpc.2009.06.017 |
0.394 |
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| 2009 |
Argeri M, Barone V, De Lillo S, Lupo G, Sommacal M. Existence of energy minimums for thin elastic rods in static helical configurations Theoretical and Mathematical Physics. 159: 698-711. DOI: 10.1007/S11232-009-0058-7 |
0.305 |
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| 2009 |
Santoro F, Improta R, Barone V. Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution Theoretical Chemistry Accounts. 123: 273-286. DOI: 10.1007/S00214-009-0527-Y |
0.38 |
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| 2009 |
Carlotto S, Ferrante C, Polimeno A, Benzi C, Barone V. Interpretation of the emission fluorescence spectra of two fluoroionophores: DMABN-Crown4 and DMABN-Crown5 International Journal of Quantum Chemistry. 110: 368-375. DOI: 10.1002/Qua.22245 |
0.4 |
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| 2009 |
Santoro F, Barone V. Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra International Journal of Quantum Chemistry. 110: 476-486. DOI: 10.1002/Qua.22197 |
0.411 |
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| 2008 |
Barone V, Cimino P, Stendardo E. Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals. Journal of Chemical Theory and Computation. 4: 751-64. PMID 26621090 DOI: 10.1021/Ct800034C |
0.36 |
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| 2008 |
Lettieri S, Causà M, Setaro A, Trani F, Barone V, Ninno D, Maddalena P. Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires Journal of Chemical Physics. 129: 244710. PMID 19123529 DOI: 10.1063/1.3041775 |
0.303 |
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| 2008 |
Puzzarini C, Barone V. Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case Physical Chemistry Chemical Physics. 10: 6991-6997. PMID 19030595 DOI: 10.1039/B813145G |
0.394 |
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| 2008 |
Lin N, Santoro F, Zhao X, Rizzo A, Barone V. Vibronically resolved electronic circular dichroism spectra of (R)-(+)-3-methylcyclopentanone: a theoretical study. The Journal of Physical Chemistry. A. 112: 12401-11. PMID 18998661 DOI: 10.1021/Jp8064695 |
0.403 |
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| 2008 |
De Angelis F, Santoro F, Nazeruddin MK, Barone V. Ab initio prediction of the emission color in phosphorescent iridium(III) complexes for OLEDs. The Journal of Physical Chemistry. B. 112: 13181-3. PMID 18826180 DOI: 10.1021/Jp806519D |
0.348 |
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| 2008 |
Bloino J, Biczysko M, Crescenzi O, Barone V. Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. The Journal of Chemical Physics. 128: 244105. PMID 18601315 DOI: 10.1063/1.2943140 |
0.425 |
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| 2008 |
Santoro F, Lami A, Improta R, Bloino J, Barone V. Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study. The Journal of Chemical Physics. 128: 224311. PMID 18554017 DOI: 10.1063/1.2929846 |
0.379 |
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| 2008 |
Carlotto S, Polimeno A, Ferrante C, Benzi C, Barone V. Integrated approach for modeling the emission fluorescence of 4-(N,N-dimethylamino)benzonitrile in polar environments. The Journal of Physical Chemistry. B. 112: 8106-13. PMID 18553896 DOI: 10.1021/Jp076676Z |
0.308 |
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| 2008 |
Barone V, Zerbetto M, Polimeno A. Hydrodynamic modeling of diffusion tensor properties of flexible molecules. Journal of Computational Chemistry. 30: 2-13. PMID 18496840 DOI: 10.1002/Jcc.21007 |
0.366 |
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| 2008 |
d'Ischia M, Crescenzi O, Pezzella A, Arzillo M, Panzella L, Napolitano A, Barone V. Structural effects on the electronic absorption properties of 5,6-dihydroxyindole oligomers: the potential of an integrated experimental and DFT approach to model eumelanin optical properties. Photochemistry and Photobiology. 84: 600-7. PMID 18435616 DOI: 10.1111/J.1751-1097.2007.00249.X |
0.378 |
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| 2008 |
Brancato G, Rega N, Barone V. A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations. The Journal of Chemical Physics. 128: 144501. PMID 18412453 DOI: 10.1063/1.2897759 |
0.38 |
|
| 2008 |
Mancini G, Sanna N, Barone V, Migliorati V, D'Angelo P, Chillemi G. Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study. The Journal of Physical Chemistry. B. 112: 4694-702. PMID 18366205 DOI: 10.1021/Jp074545S |
0.334 |
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| 2008 |
Brancato G, Rega N, Barone V. Accurate density functional calculations of near-edge x-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: the role of self-interaction and long-range effects. Physical Review Letters. 100: 107401. PMID 18352228 DOI: 10.1103/Physrevlett.100.107401 |
0.332 |
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| 2008 |
D'Angelo P, Migliorati V, Mancini G, Barone V, Chillemi G. Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions. The Journal of Chemical Physics. 128: 084502. PMID 18315056 DOI: 10.1063/1.2831911 |
0.382 |
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| 2008 |
Barone V, Improta R, Rega N. Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution. Accounts of Chemical Research. 41: 605-16. PMID 18307319 DOI: 10.1021/Ar7002144 |
0.454 |
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| 2008 |
Di Valentin M, Ceola S, Agostini G, Giacometti GM, Angerhofer A, Crescenzi O, Barone V, Carbonera D. Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae. Biochimica Et Biophysica Acta. 1777: 295-307. PMID 18243124 DOI: 10.1016/J.Bbabio.2007.12.003 |
0.349 |
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| 2008 |
Barone V, Polimeno A. Integrated computational strategies for UV/vis spectra of large molecules in solution. Chemical Society Reviews. 36: 1724-31. PMID 18213981 DOI: 10.1039/B515155B |
0.418 |
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| 2008 |
Zerbetto M, Polimeno A, Cimino P, Barone V. On the interpretation of continuous wave electron spin resonance spectra of tempo-palmitate in 5-cyanobiphenyl. The Journal of Chemical Physics. 128: 024501. PMID 18205453 DOI: 10.1063/1.2812280 |
0.417 |
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| 2008 |
Santoro F, Barone V, Improta R. Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case. Journal of Computational Chemistry. 29: 957-64. PMID 17963224 DOI: 10.1002/Jcc.20853 |
0.362 |
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| 2008 |
Biczysko M, Piani G, Pasquini M, Schiccheri N, Pietraperzia G, Becucci M, Pavone M, Barone V. On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: the anisole-ammonia 1:1 complex. The Journal of Chemical Physics. 127: 144303. PMID 17935391 DOI: 10.1063/1.2767265 |
0.425 |
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| 2008 |
Trani F, Causà M, Ninno D, Cantele G, Barone V. Density functional study of oxygen vacancies at theSnO2surface and subsurface sites Physical Review B. 77. DOI: 10.1103/Physrevb.77.245410 |
0.315 |
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| 2008 |
Pino I, Sementa L, Causà M, Barone V. Bottom-Up Approach to Innovative Memory Devices: I. Intrinsic and Environmental Effects on the Molecular Component The Journal of Physical Chemistry C. 112: 17081-17088. DOI: 10.1021/Jp804274R |
0.375 |
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| 2008 |
DellaGreca M, Iesce MR, Previtera L, Rubino M, Barone V, Crescenzi O. Phototransformation of the drug trazodone in aqueous solution Journal of Photochemistry and Photobiology a: Chemistry. 199: 353-357. DOI: 10.1016/J.Jphotochem.2008.06.018 |
0.32 |
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| 2008 |
Carlotto S, Riccò R, Ferrante C, Maggini M, Polimeno A, Benzi C, Barone V. An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments Chemical Physics Letters. 467: 204-209. DOI: 10.1016/J.Cplett.2008.11.011 |
0.316 |
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| 2008 |
Pagano B, Pavone M, Piccinelli AL, Rastrelli L, Cuesta-Rubio O, Mattia CA, Barone V. Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study Chemical Physics Letters. 462: 158-163. DOI: 10.1016/J.Cplett.2008.07.104 |
0.342 |
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| 2008 |
Puzzarini C, Barone V. A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations Chemical Physics Letters. 462: 49-52. DOI: 10.1016/J.Cplett.2008.07.065 |
0.381 |
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| 2008 |
Barone V, Cimino P. Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model Chemical Physics Letters. 454: 139-143. DOI: 10.1016/J.Cplett.2008.01.080 |
0.356 |
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| 2008 |
Brancato G, Rega N, Barone V. A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution Chemical Physics Letters. 453: 202-206. DOI: 10.1016/J.Cplett.2008.01.045 |
0.405 |
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| 2008 |
Pavone M, Rega N, Barone V. Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study Chemical Physics Letters. 452: 333-339. DOI: 10.1016/J.Cplett.2007.12.075 |
0.375 |
|
| 2008 |
Barone V, Causà M. Structure and ESR features of a radiation-induced radical in α-glycine crystals Chemical Physics Letters. 452: 89-93. DOI: 10.1016/J.Cplett.2007.12.036 |
0.326 |
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| 2008 |
Brancato G, Rega N, Barone V. Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions Chemical Physics Letters. 451: 53-57. DOI: 10.1016/J.Cplett.2007.11.100 |
0.323 |
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| 2008 |
Barone V, Biczysko M, Pavone M. The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states Chemical Physics. 346: 247-256. DOI: 10.1016/J.Chemphys.2008.02.036 |
0.412 |
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| 2008 |
Brancato G, Rega N, Causà M, Barone V. Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach Theoretical Chemistry Accounts. 120: 499-506. DOI: 10.1007/S00214-008-0445-4 |
0.401 |
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| 2008 |
Improta R, Barone V. The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations Theoretical Chemistry Accounts. 120: 491-497. DOI: 10.1007/S00214-007-0404-5 |
0.374 |
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| 2007 |
Improta R, Barone V, Santoro F. Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method. The Journal of Physical Chemistry. B. 111: 14080-2. PMID 18052155 DOI: 10.1021/Jp7098569 |
0.393 |
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| 2007 |
Brancato G, Rega N, Barone V. Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values. Journal of the American Chemical Society. 129: 15380-90. PMID 18004849 DOI: 10.1021/Ja074910T |
0.377 |
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| 2007 |
Pasquini M, Schiccheri N, Piani G, Pietraperzia G, Becucci M, Biczysko M, Pavone M, Barone V. Isotopomeric conformational changes in the anisole-water complex: new insights from HR-UV spectroscopy and theoretical studies. The Journal of Physical Chemistry. A. 111: 12363-71. PMID 17997530 DOI: 10.1021/Jp0757558 |
0.381 |
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| 2007 |
Lim IS, Botschwina P, Oswald R, Barone V, Stoll H, Schwerdtfeger P. Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn-NH3 to Frn-NH3 (n=0,+1). The Journal of Chemical Physics. 127: 104313. PMID 17867753 DOI: 10.1063/1.2749517 |
0.363 |
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| 2007 |
Improta R, Scalmani G, Frisch MJ, Barone V. Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach. The Journal of Chemical Physics. 127: 074504. PMID 17718617 DOI: 10.1063/1.2757168 |
0.408 |
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| 2007 |
Carlotto S, Cimino P, Zerbetto M, Franco L, Corvaja C, Crisma M, Formaggio F, Toniolo C, Polimeno A, Barone V. Unraveling solvent-driven equilibria between alpha- and 3(10)-helices through an integrated spin labeling and computational approach. Journal of the American Chemical Society. 129: 11248-58. PMID 17705490 DOI: 10.1021/Ja073516S |
0.402 |
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| 2007 |
Cimino P, Pavone M, Barone V. Halogen bonds between 2,2,6,6-tetramethylpiperidine-N-oxyl radical and CxHyFzI species: DFT calculations of physicochemical properties and comparison with hydrogen bonded adducts. The Journal of Physical Chemistry. A. 111: 8482-90. PMID 17685598 DOI: 10.1021/Jp073567B |
0.36 |
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| 2007 |
Pavone M, Cimino P, Crescenzi O, Sillanpää A, Barone V. Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach. The Journal of Physical Chemistry. B. 111: 8928-39. PMID 17608525 DOI: 10.1021/Jp0727805 |
0.411 |
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| 2007 |
Santoro F, Barone V, Improta R. Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations. Proceedings of the National Academy of Sciences of the United States of America. 104: 9931-6. PMID 17545308 DOI: 10.1073/Pnas.0703298104 |
0.347 |
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| 2007 |
Santoro F, Lami A, Improta R, Barone V. Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution. The Journal of Chemical Physics. 126: 184102. PMID 17508787 DOI: 10.1063/1.2721539 |
0.399 |
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| 2007 |
Chillemi G, Mancini G, Sanna N, Barone V, Della Longa S, Benfatto M, Pavel NV, D'Angelo P. Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion. Journal of the American Chemical Society. 129: 5430-6. PMID 17411035 DOI: 10.1021/Ja066943Z |
0.35 |
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| 2007 |
Santoro F, Improta R, Lami A, Bloino J, Barone V. Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution. The Journal of Chemical Physics. 126: 084509. PMID 17343460 DOI: 10.1063/1.2437197 |
0.39 |
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| 2007 |
Zerbetto M, Carlotto S, Polimeno A, Corvaja C, Franco L, Toniolo C, Formaggio F, Barone V, Cimino P. Ab initio modeling of CW-ESR spectra of the double spin labeled peptide Fmoc-(Aib-Aib-TOAC)2-Aib-OMe in acetonitrile. The Journal of Physical Chemistry. B. 111: 2668-74. PMID 17311450 DOI: 10.1021/Jp066908E |
0.374 |
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| 2007 |
Pezzella A, Crescenzi O, Natangelo A, Panzella L, Napolitano A, Navaratnam S, Edge R, Land EJ, Barone V, d'Ischia M. Chemical, pulse radiolysis and density functional studies of a new, labile 5,6-indolequinone and its semiquinone. The Journal of Organic Chemistry. 72: 1595-603. PMID 17266371 DOI: 10.1021/Jo0615807 |
0.322 |
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| 2007 |
Santoro F, Barone V, Gustavsson T, Improta R. Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water. Journal of the American Chemical Society. 128: 16312-22. PMID 17165786 DOI: 10.1021/Ja0657861 |
0.406 |
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| 2007 |
Barone V, Brustolon M, Cimino P, Polimeno A, Zerbetto M, Zoleo A. Development and validation of an integrated computational approach for the modeling of cw-ESR spectra of free radicals in solution: p-(methylthio)phenyl nitronylnitroxide in toluene as a case study. Journal of the American Chemical Society. 128: 15865-73. PMID 17147399 DOI: 10.1021/Ja065475Q |
0.413 |
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| 2007 |
Improta R, Barone V, Santoro F. Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153. Angewandte Chemie (International Ed. in English). 46: 405-8. PMID 17146834 DOI: 10.1002/Anie.200602907 |
0.354 |
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| 2007 |
Benzi C, Barone V, Tarroni R, Zannoni C. Order parameters of alpha,omega-diphenylpolyenes in a nematic liquid crystal from an integrated computational and 13C NMR spectroscopic approach. The Journal of Chemical Physics. 125: 174904. PMID 17100476 DOI: 10.1063/1.2363994 |
0.328 |
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| 2007 |
Brancato G, Rega N, Barone V. A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties. The Journal of Chemical Physics. 125: 164515. PMID 17092113 DOI: 10.1063/1.2359723 |
0.392 |
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| 2007 |
Rauhut G, Barone V, Schwerdtfeger P. Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations. The Journal of Chemical Physics. 125: 054308. PMID 16942214 DOI: 10.1063/1.2236112 |
0.402 |
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| 2007 |
Benzi C, Cossi M, Barone V, Tarroni R, Zannoni C. A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data. The Journal of Physical Chemistry. B. 109: 2584-90. PMID 16851261 DOI: 10.1021/Jp045908G |
0.353 |
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| 2007 |
Crescenzi O, Pavone M, De Angelis F, Barone V. Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach. The Journal of Physical Chemistry. B. 109: 445-53. PMID 16851035 DOI: 10.1021/Jp046334I |
0.382 |
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| 2007 |
Barone V, Newton MD, Improta R. Dissociative electron transfer in donor-peptide-acceptor systems: results for kinetic parameters from a density functional/polarizable continuum model. The Journal of Physical Chemistry. B. 110: 12632-9. PMID 16800595 DOI: 10.1021/Jp0557969 |
0.345 |
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| 2007 |
Brancato G, Rega N, Barone V. Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells. The Journal of Chemical Physics. 124: 214505. PMID 16774421 DOI: 10.1063/1.2202356 |
0.35 |
|
| 2007 |
Iozzi MF, Cossi M, Improta R, Rega N, Barone V. A polarizable continuum approach for the study of heterogeneous dielectric environments. The Journal of Chemical Physics. 124: 184103. PMID 16709093 DOI: 10.1063/1.2188392 |
0.413 |
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| 2007 |
Improta R, Barone V, Newton MD. A parameter-free quantum-mechanical approach for calculating electron-transfer rates for large systems in solution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1211-4. PMID 16680796 DOI: 10.1002/Cphc.200600069 |
0.336 |
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| 2007 |
Pavone M, Brancato G, Morelli G, Barone V. Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 148-56. PMID 16331721 DOI: 10.1002/Cphc.200500357 |
0.418 |
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| 2007 |
Benzi C, Cossi M, Barone V. Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals. The Journal of Chemical Physics. 123: 194909. PMID 16321115 DOI: 10.1063/1.2102870 |
0.352 |
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| 2007 |
Barone V, Carbonniere P, Pouchan C. Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN. The Journal of Chemical Physics. 122: 224308. PMID 15974669 DOI: 10.1063/1.1924592 |
0.385 |
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| 2007 |
Festa G, Cossi M, Barone V, Cantele G, Ninno D, Iadonisi G. A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface. The Journal of Chemical Physics. 122: 184714. PMID 15918754 DOI: 10.1063/1.1896351 |
0.324 |
|
| 2007 |
Barone V. Anharmonic vibrational properties by a fully automated second-order perturbative approach. The Journal of Chemical Physics. 122: 14108. PMID 15638643 DOI: 10.1063/1.1824881 |
0.322 |
|
| 2007 |
Borriello I, Cantele G, Ninno D, Iadonisi G, Cossi M, Barone V. Ab initiostudy of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface Physical Review B. 76. DOI: 10.1103/Physrevb.76.035430 |
0.307 |
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| 2007 |
Santoro F, Improta R, Lami A, Bloino J, Barone V. Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys. 126, 084509 (2007)] The Journal of Chemical Physics. 126: 169903. DOI: 10.1063/1.2722259 |
0.336 |
|
| 2007 |
Barone V, Cimino P, Crescenzi O, Pavone M. Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems Journal of Molecular Structure: Theochem. 811: 323-335. DOI: 10.1016/J.Theochem.2006.12.056 |
0.35 |
|
| 2007 |
Barone V, Improta R, Morelli G, Santoro F. UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach Theoretical Chemistry Accounts. 118: 143-148. DOI: 10.1007/S00214-007-0257-Y |
0.444 |
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| 2007 |
Santoro F, Barone V, Benzi C, Improta R. Excited state properties of sizable molecules in solution: from structure to reactivity Theoretical Chemistry Accounts. 117: 1073-1084. DOI: 10.1007/S00214-006-0225-Y |
0.432 |
|
| 2007 |
Brancato G, Barone V, Rega N. Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach Theoretical Chemistry Accounts. 117: 1001-1015. DOI: 10.1007/S00214-006-0216-Z |
0.446 |
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| 2007 |
Barbucci R, Barone V, Ferruti P, Oliva L. Thermodynamics of protonation of polymeric bases whose repeating units behave independently Journal of Polymer Science: Polymer Symposia. 69: 49-66. DOI: 10.1002/Polc.5070690110 |
0.304 |
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| 2007 |
Sadlej J, Pecul M, Barone V, Cimino P, Pavone M, Cappelli C, Stephens PJ, Devlin FJ, Ruud K, Hug W, Cammi R, Mennucci B, Rizzo A, Ferrarini A, Ågren H, et al. Properties and Spectroscopies Continuum Solvation Models in Chemical Physics: From Theory to Applications. 125-312. DOI: 10.1002/9780470515235.ch2 |
0.424 |
|
| 2006 |
Xerri B, Morell C, Grand A, Cadet J, Cimino P, Barone V. Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: A theoretical approach. Organic & Biomolecular Chemistry. 4: 3986-92. PMID 17047880 DOI: 10.1039/B609134B |
0.325 |
|
| 2006 |
Barone V, Polimeno A. Toward an integrated computational approach to CW-ESR spectra of free radicals. Physical Chemistry Chemical Physics : Pccp. 8: 4609-29. PMID 17047758 DOI: 10.1039/B607998A |
0.435 |
|
| 2006 |
Improta R, Barone V, Scalmani G, Frisch MJ. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. The Journal of Chemical Physics. 125: 054103. PMID 16942199 DOI: 10.1063/1.2222364 |
0.434 |
|
| 2006 |
Pavone M, Sillanpää A, Cimino P, Crescenzi O, Barone V. Evidence of variable H-bond network for nitroxide radicals in protic solvents. The Journal of Physical Chemistry. B. 110: 16189-92. PMID 16913739 DOI: 10.1021/Jp063872H |
0.394 |
|
| 2006 |
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R. Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water. The Journal of Physical Chemistry. B. 110: 12843-7. PMID 16805579 DOI: 10.1021/Jp062266J |
0.346 |
|
| 2006 |
Langella E, Improta R, Crescenzi O, Barone V. Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pK(a) calculations and molecular dynamics simulations. Proteins. 64: 167-77. PMID 16639746 DOI: 10.1002/Prot.20979 |
0.33 |
|
| 2006 |
Pavone M, Cimino P, De Angelis F, Barone V. Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach. Journal of the American Chemical Society. 128: 4338-47. PMID 16569010 DOI: 10.1021/Ja0574872 |
0.404 |
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| 2006 |
Cimino P, Bifulco G, Riccio R, Gomez-Paloma L, Barone V. On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins. Organic & Biomolecular Chemistry. 4: 1242-51. PMID 16557312 DOI: 10.1039/B514890A |
0.376 |
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| 2006 |
Adamo C, Barone V, Bencini A, Broer R, Filatov M, Harrison NM, Illas F, Malrieu JP, Moreira Ide P. Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]. The Journal of Chemical Physics. 124: 107101; author reply. PMID 16542105 DOI: 10.1063/1.2178791 |
0.314 |
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| 2006 |
Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V. Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. The Journal of Chemical Physics. 124: 94107. PMID 16526845 DOI: 10.1063/1.2173258 |
0.565 |
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| 2006 |
D'Amore M, Talarico G, Barone V. Periodic and high-temperature disordered conformations of polytetrafluoroethylene chains: an ab initio modeling. Journal of the American Chemical Society. 128: 1099-108. PMID 16433525 DOI: 10.1021/Ja0527929 |
0.353 |
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| 2006 |
Gustavsson T, Bányász A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R. Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. Journal of the American Chemical Society. 128: 607-19. PMID 16402849 DOI: 10.1021/Ja056181S |
0.368 |
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| 2006 |
Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M. A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants. Proteins. 62: 262-9. PMID 16287118 DOI: 10.1002/Prot.20772 |
0.325 |
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| 2006 |
Sanna N, Chillemi G, Grandi A, Castelli S, Desideri A, Barone V. New hints on the Ph-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach. Journal of the American Chemical Society. 127: 15429-36. PMID 16262406 DOI: 10.1021/Ja052637U |
0.362 |
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| 2006 |
Brancato G, Di Nola A, Barone V, Amadei A. A mean field approach for molecular simulations of fluid systems. The Journal of Chemical Physics. 122: 154109. PMID 15945627 DOI: 10.1063/1.1877172 |
0.348 |
|
| 2006 |
Barone V. Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation. The Journal of Chemical Physics. 120: 3059-65. PMID 15268458 DOI: 10.1063/1.1637580 |
0.348 |
|
| 2006 |
Cantele G, Trani F, Ninno D, Cossi M, Barone V. A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon surface Journal of Physics: Condensed Matter. 18: 2349-2365. DOI: 10.1088/0953-8984/18/8/001 |
0.343 |
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| 2006 |
Rutigliano M, Pieretti A, Cacciatore M, Sanna N, Barone V. N atoms recombination on a silica surface: A global theoretical approach Surface Science. 600: 4239-4246. DOI: 10.1016/J.Susc.2005.12.080 |
0.329 |
|
| 2006 |
Rega N, Brancato G, Barone V. Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions Chemical Physics Letters. 422: 367-371. DOI: 10.1016/J.Cplett.2006.02.051 |
0.352 |
|
| 2006 |
Cimino P, Pavone M, Barone V. Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: New insights from DFT and discrete–continuum solvent models Chemical Physics Letters. 419: 106-110. DOI: 10.1016/J.Cplett.2005.11.067 |
0.372 |
|
| 2006 |
Barone V. Theoretical and computational chemistry in Italy: an overview Theoretical Chemistry Accounts. 117: 599-602. DOI: 10.1007/S00214-006-0192-3 |
0.387 |
|
| 2006 |
Pavone M, Crescenzi O, Morelli G, Rega N, Barone V. Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach Theoretical Chemistry Accounts. 116: 456-461. DOI: 10.1007/S00214-006-0098-0 |
0.386 |
|
| 2005 |
Chillemi G, Barone V, D'Angelo P, Mancini G, Persson I, Sanna N. Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution. The Journal of Physical Chemistry. B. 109: 9186-93. PMID 16852094 DOI: 10.1021/Jp0504625 |
0.395 |
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| 2005 |
D'Angelo P, Chillemi G, Barone V, Mancini G, Sanna N, Persson I. Experimental evidence for a variable first coordination shell of the cadmium(II) ion in aqueous, dimethyl sulfoxide, and N,N'-dimethylpropyleneurea solution. The Journal of Physical Chemistry. B. 109: 9178-85. PMID 16852093 DOI: 10.1021/Jp050460K |
0.311 |
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| 2005 |
Barone V, Viglione RG. Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules. The Journal of Chemical Physics. 123: 234304. PMID 16392917 DOI: 10.1063/1.2137719 |
0.39 |
|
| 2005 |
Benzi C, Cossi M, Improta R, Barone V. Building cavities in a fluid of spherical or rod-like particles: a contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model. Journal of Computational Chemistry. 26: 1096-105. PMID 15929089 DOI: 10.1002/Jcc.20248 |
0.375 |
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| 2005 |
Carbonniere P, Lucca T, Pouchan C, Rega N, Barone V. Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules. Journal of Computational Chemistry. 26: 384-8. PMID 15651031 DOI: 10.1002/Jcc.20170 |
0.365 |
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| 2005 |
Benzi C, Crescenzi O, Pavone M, Barone V. Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory. Magnetic Resonance in Chemistry : Mrc. S57-67. PMID 15366042 DOI: 10.1002/Mrc.1447 |
0.419 |
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| 2005 |
Costanzo F, Della Valle RG, Barone V. MD simulation of the Na+-phenylalanine complex in water: Competition between cation-π interaction and aqueous solvation Journal of Physical Chemistry B. 109: 23016-23023. DOI: 10.1021/Jp055271G |
0.335 |
|
| 2005 |
Cimino P, Barone V. Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model Journal of Molecular Structure: Theochem. 729: 1-9. DOI: 10.1016/J.Theochem.2004.12.047 |
0.379 |
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| 2005 |
Begue D, Carbonniere P, Barone V, Pouchan C. Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case Chemical Physics Letters. 416: 206-211. DOI: 10.1016/J.Cplett.2005.09.099 |
0.394 |
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| 2005 |
Begue D, Carbonniere P, Barone V, Pouchan C. Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field Chemical Physics Letters. 415: 25-29. DOI: 10.1016/J.Cplett.2005.08.053 |
0.337 |
|
| 2004 |
Improta R, Barone V. Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study. Journal of the American Chemical Society. 126: 14320-1. PMID 15521728 DOI: 10.1021/Ja0460561 |
0.426 |
|
| 2004 |
Cimino P, Gomez-Paloma L, Barone V. Regioselectivity and nucleophilic control in the cyclopropane ring opening of duocarmycin SA derivatives under neutral and acid conditions: a quantum mechanical study in the gas phase and in solution. The Journal of Organic Chemistry. 69: 7414-22. PMID 15497964 DOI: 10.1021/Jo049178K |
0.356 |
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| 2004 |
Ciofini I, Adamo C, Barone V. Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study. The Journal of Chemical Physics. 121: 6710-8. PMID 15473726 DOI: 10.1063/1.1791031 |
0.434 |
|
| 2004 |
Pavone M, Barone V, Ciofini I, Adamo C. First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4. The Journal of Chemical Physics. 120: 9167-74. PMID 15267853 DOI: 10.1063/1.1707012 |
0.376 |
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| 2004 |
Improta R, Barone V. Assessing the reliability of density functional methods in the conformational study of polypeptides: the treatment of intraresidue nonbonding interactions. Journal of Computational Chemistry. 25: 1333-41. PMID 15185326 DOI: 10.1002/Jcc.20062 |
0.371 |
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| 2004 |
Crescenzi O, Correale G, Bolognese A, Piscopo V, Parrilli M, Barone V. Observed and calculated 1H- and 13C-NMR chemical shifts of substituted 5H-pyrido[3,2-a]- and 5H-pyrido[2,3-a]phenoxazin-5-ones and of some 3H-phenoxazin-3-one derivatives. Organic & Biomolecular Chemistry. 2: 1577-81. PMID 15162207 DOI: 10.1039/B401147C |
0.338 |
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| 2004 |
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-Paloma L, Barone V. Nucleophilic cyclopropane ring opening in duocarmycin SA derivatives by methanol under acid conditions: a quantum mechanical study in the gas-phase and in solution. The Journal of Organic Chemistry. 69: 2816-24. PMID 15074933 DOI: 10.1021/Jo0303517 |
0.385 |
|
| 2004 |
Improta R, Barone V. Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals. Chemical Reviews. 104: 1231-54. PMID 15008622 DOI: 10.1021/Cr960085F |
0.317 |
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| 2004 |
Benzi C, Cossi M, Barone V. Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide Physical Chemistry Chemical Physics. 6: 2557. DOI: 10.1039/B316718F |
0.353 |
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| 2004 |
Barone V. Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes The Journal of Physical Chemistry A. 108: 4146-4150. DOI: 10.1021/Jp0497662 |
0.385 |
|
| 2004 |
Carbonniere P, Barone V. Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation Chemical Physics Letters. 399: 226-229. DOI: 10.1016/J.Cplett.2004.10.020 |
0.372 |
|
| 2004 |
Pavone M, Benzi C, De Angelis F, Barone V. Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car–Parrinello molecular dynamics and discrete-continuum approaches Chemical Physics Letters. 395: 120-126. DOI: 10.1016/J.Cplett.2004.07.054 |
0.394 |
|
| 2004 |
Carbonniere P, Barone V. Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation Chemical Physics Letters. 392: 365-371. DOI: 10.1016/J.Cplett.2004.05.091 |
0.386 |
|
| 2004 |
Alikhani ME, Barone V. Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2): The global minimum Chemical Physics Letters. 391: 134-137. DOI: 10.1016/J.Cplett.2004.05.005 |
0.369 |
|
| 2004 |
Barone V, Festa G, Grandi A, Rega N, Sanna N. Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil Chemical Physics Letters. 388: 279-283. DOI: 10.1016/J.Cplett.2004.03.024 |
0.377 |
|
| 2004 |
Barone V. Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan Chemical Physics Letters. 383: 528-532. DOI: 10.1016/J.Cplett.2003.11.066 |
0.383 |
|
| 2004 |
Barone V, Improta R, Rega N. Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach Theoretical Chemistry Accounts. 111: 237-245. DOI: 10.1007/S00214-003-0541-4 |
0.382 |
|
| 2004 |
Scalmani G, Barone V, Kudin KN, Pomelli CS, Scuseria GE, Frisch MJ. Achieving linear-scaling computational cost for the polarizable continuum model of solvation Theoretical Chemistry Accounts. 111: 90-100. DOI: 10.1007/S00214-003-0527-2 |
0.364 |
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| 2003 |
Cossi M, Rega N, Scalmani G, Barone V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. Journal of Computational Chemistry. 24: 669-81. PMID 12666158 DOI: 10.1002/Jcc.10189 |
0.395 |
|
| 2003 |
AQUILANTE F, COSSI M, CRESCENZI O, SCALMANI G, BARONE V. Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model Molecular Physics. 101: 1945-1953. DOI: 10.1080/0026897031000109284 |
0.428 |
|
| 2003 |
Aquilante F, Barone V, Roos BO. A theoretical investigation of valence and Rydberg electronic states of acrolein Journal of Chemical Physics. 119: 12323-12334. DOI: 10.1063/1.1625363 |
0.414 |
|
| 2003 |
D'Amore M, Improta R, Barone V. Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution Journal of Physical Chemistry A. 107: 6264-6269. DOI: 10.1021/Jp030188J |
0.352 |
|
| 2003 |
Saracino GA, Improta R, Barone V. Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model Chemical Physics Letters. 373: 411-415. DOI: 10.1016/S0009-2614(03)00607-9 |
0.407 |
|
| 2003 |
Barone V, Palma A, Sanna N. Toward a reliable computational support to the spectroscopic characterization of excited state intramolecular proton transfer: [2,2′-bipyridine]-3,3′-diol as a test case Chemical Physics Letters. 381: 451-457. DOI: 10.1016/J.Cplett.2003.09.133 |
0.429 |
|
| 2003 |
Cosentino U, Pitea D, Moro G, Barone V, Villa A, Muller RN, Botteman F. Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents Theoretical Chemistry Accounts. 111: 204-209. DOI: 10.1007/S00214-003-0525-4 |
0.332 |
|
| 2002 |
Barone V, Bencini A, Gatteschi D, Totti F. DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 5019-27. PMID 12489536 DOI: 10.1002/1521-3765(20021104)8:21<5019::Aid-Chem5019>3.0.Co;2-Y |
0.358 |
|
| 2002 |
Langella E, Improta R, Barone V. Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. Journal of the American Chemical Society. 124: 11531-40. PMID 12236768 DOI: 10.1021/Ja020465K |
0.375 |
|
| 2002 |
Improta R, Mele F, Crescenzi O, Benzi C, Barone V. Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides. Journal of the American Chemical Society. 124: 7857-65. PMID 12083941 DOI: 10.1021/Ja020187P |
0.352 |
|
| 2002 |
Cosentino U, Villa A, Pitea D, Moro G, Barone V, Maiocchi A. Conformational characterization of lanthanide(III)-DOTA complexes by ab initio investigation in vacuo and in aqueous solution. Journal of the American Chemical Society. 124: 4901-9. PMID 11971741 DOI: 10.1021/Ja017666T |
0.426 |
|
| 2002 |
Langella E, Rega N, Improta R, Crescenzi O, Barone V. Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. Journal of Computational Chemistry. 23: 650-61. PMID 11939597 DOI: 10.1002/Jcc.10065 |
0.365 |
|
| 2002 |
Benzi C, Improta R, Scalmani G, Barone V. Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution. Journal of Computational Chemistry. 23: 341-50. PMID 11908497 DOI: 10.1002/Jcc.10015 |
0.336 |
|
| 2002 |
Chillemi G, D'Angelo P, Pavel NV, Sanna N, Barone V. Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions. Journal of the American Chemical Society. 124: 1968-76. PMID 11866610 DOI: 10.1021/Ja015686P |
0.39 |
|
| 2002 |
D'Angelo P, Barone V, Chillemi G, Sanna N, Meyer-Klaucke W, Pavel NV. Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study. Journal of the American Chemical Society. 124: 1958-67. PMID 11866609 DOI: 10.1021/Ja015685X |
0.345 |
|
| 2002 |
Improta R, Kudin KN, Scuseria GE, Barone V. Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions. Journal of the American Chemical Society. 124: 113-20. PMID 11772068 DOI: 10.1021/Ja011704R |
0.348 |
|
| 2002 |
Improta R, Benzi C, Barone V. Understanding the role of stereoelectronic effects in determining collagen stability. 1. A quantum mechanical study of proline, hydroxyproline, and fluoroproline dipeptide analogues in aqueous solution. Journal of the American Chemical Society. 123: 12568-77. PMID 11741421 DOI: 10.1021/Ja010599I |
0.32 |
|
| 2002 |
Cossi M, Scalmani G, Rega N, Barone V. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution The Journal of Chemical Physics. 117: 43-54. DOI: 10.1063/1.1480445 |
0.398 |
|
| 2002 |
Adamo C, Barone V. Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model The Journal of Chemical Physics. 116: 5933-5940. DOI: 10.1063/1.1458927 |
0.323 |
|
| 2002 |
Tedeschi AM, D'Errico G, Busi E, Basosi R, Barone V. Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach Physical Chemistry Chemical Physics. 4: 2180-2188. DOI: 10.1039/B106833D |
0.391 |
|
| 2002 |
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V. Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals: A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides The Journal of Physical Chemistry A. 106: 10700-10706. DOI: 10.1021/Jp026492E |
0.418 |
|
| 2002 |
Guillemoles J, Barone V, Joubert L, Adamo C. A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes The Journal of Physical Chemistry A. 106: 11354-11360. DOI: 10.1021/Jp021517V |
0.39 |
|
| 2002 |
Talarico G, Barone V, Joubert L, Adamo C. General computational strategy to study polymerization reactions at aluminum-based catalysts International Journal of Quantum Chemistry. 91: 474-482. DOI: 10.1002/Qua.10420 |
0.366 |
|
| 2002 |
Barone V, Crescenzi O, Improta R. Computation of Spectroscopic Parameters in vacuo and in Condensed Phases by Methods based on the Density Functional Theory Quantitative Structure-Activity Relationships. 21: 105-118. DOI: 10.1002/1521-3838(200207)21:2<105::Aid-Qsar105>3.0.Co;2-V |
0.402 |
|
| 2001 |
Adamo C, Heitzmann M, Meilleur F, Rega N, Scalmani G, Grand A, Cadet J, Barone V. Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine. Journal of the American Chemical Society. 123: 7113-7. PMID 11459491 DOI: 10.1021/Ja004284Z |
0.411 |
|
| 2001 |
Improta R, Barone V, Kudin KN, Scuseria GE. Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo. Journal of the American Chemical Society. 123: 3311-22. PMID 11457067 DOI: 10.1021/Ja003680E |
0.312 |
|
| 2001 |
Cossi M, Barone V. Time-dependent density functional theory for molecules in liquid solutions The Journal of Chemical Physics. 115: 4708-4717. DOI: 10.1063/1.1394921 |
0.402 |
|
| 2001 |
Cossi M, Rega N, Scalmani G, Barone V. Polarizable dielectric model of solvation with inclusion of charge penetration effects The Journal of Chemical Physics. 114: 5691-5701. DOI: 10.1063/1.1354187 |
0.356 |
|
| 2001 |
Improta R, Barone V, Kudin KN, Scuseria GE. Conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions Journal of Chemical Physics. 114: 2541-2549. DOI: 10.1063/1.1337861 |
0.355 |
|
| 2001 |
Improta R, Rega N, Aleman C, Barone V. Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases Macromolecules. 34: 7550-7557. DOI: 10.1021/Ma0106503 |
0.323 |
|
| 2001 |
Talarico G, Barone V, Budzelaar PHM, Adamo C. Modeling Polymerization Reactions at Aluminum-Based Catalysts: Is DFT a Reliable Computational Tool? The Journal of Physical Chemistry A. 105: 9014-9023. DOI: 10.1021/Jp011334T |
0.351 |
|
| 2001 |
Adamo C, Cossi M, Rega N, Barone V. New computational strategies for the quantum mechanical study of biological systems in condensed phases Theoretical and Computational Chemistry. 9: 467-538. DOI: 10.1016/S1380-7323(01)80013-3 |
0.395 |
|
| 2001 |
Improta R, Scalmani G, Barone V. Quantum mechanical prediction of the magnetic titration curve of a nitroxide `spin probe' Chemical Physics Letters. 336: 349-356. DOI: 10.1016/S0009-2614(01)00076-8 |
0.394 |
|
| 2001 |
di Matteo A, Di Valentin M, Giacometti G, Barone V. Structure and magnetic properties of aza-aromatic triplet states. The case of quinoxaline Chemical Physics Letters. 335: 427-434. DOI: 10.1016/S0009-2614(00)01433-0 |
0.327 |
|
| 2001 |
Pomelli CS, Tomasi J, Barone V. An improved iterative solution to solve the electrostatic problem in the polarizable continuum model Theoretical Chemistry Accounts. 105: 446-451. DOI: 10.1007/S002140000239 |
0.347 |
|
| 2000 |
Cossi M, Barone V. Solvent effect on vertical electronic transitions by the polarizable continuum model The Journal of Chemical Physics. 112: 2427-2435. DOI: 10.1063/1.480808 |
0.395 |
|
| 2000 |
Scalmani G, Brédas JL, Barone V. Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study The Journal of Chemical Physics. 112: 1178-1191. DOI: 10.1063/1.480671 |
0.37 |
|
| 2000 |
Aquilanti V, Capecchi G, Cavalli S, Adamo C, Barone V. Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde Physical Chemistry Chemical Physics. 2: 4095-4103. DOI: 10.1039/B003515G |
0.365 |
|
| 2000 |
Gagliardi L, Skylaris C, Willetts A, Dyke JM, Barone V. A density functional study of thorium tetrahalides Physical Chemistry Chemical Physics. 2: 3111-3114. DOI: 10.1039/B001447H |
0.318 |
|
| 2000 |
Cosentino U, Villa A, Pitea D, Moro G, Barone V. Extension of Computational Chemistry to the Study of Lanthanide(III) Ions in Aqueous Solution: Implementation and Validation of a Continuum Solvent Approach The Journal of Physical Chemistry B. 104: 8001-8007. DOI: 10.1021/Jp994022N |
0.382 |
|
| 2000 |
Cossi M, Barone V. Separation between Fast and Slow Polarizations in Continuum Solvation Models The Journal of Physical Chemistry A. 104: 10614-10622. DOI: 10.1021/Jp000997S |
0.37 |
|
| 2000 |
Nielsen PA, Norrby PO, Liljefors T, Rega N, Barone V. Quantum mechanical conformational analysis of β-alanine zwitterion in aqueous solution Journal of the American Chemical Society. 122: 3151-3155. DOI: 10.1021/Ja992902+ |
0.412 |
|
| 2000 |
Improta R, Scalmani G, Barone V. Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods International Journal of Mass Spectrometry. 201: 321-336. DOI: 10.1016/S1387-3806(00)00225-6 |
0.376 |
|
| 2000 |
Adamo C, Matteo Ad, Barone V. From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art. Advances in Quantum Chemistry. 36: 45-75. DOI: 10.1016/S0065-3276(08)60478-5 |
0.372 |
|
| 2000 |
Adamo C, Barone V. A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution Chemical Physics Letters. 330: 152-160. DOI: 10.1016/S0009-2614(00)01082-4 |
0.391 |
|
| 2000 |
De Angelis F, Sgamellotti A, Cossi M, Rega N, Barone V. A plane wave implementation of the polarizable continuum model Chemical Physics Letters. 328: 302-309. DOI: 10.1016/S0009-2614(00)00952-0 |
0.357 |
|
| 2000 |
Gagliardi L, Evangelisti S, Barone V, Roos BO. On the dissociation of N6 into 3 N2 molecules Chemical Physics Letters. 320: 518-522. DOI: 10.1016/S0009-2614(00)00281-5 |
0.31 |
|
| 2000 |
Adamo C, Barone V. Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105: 169-172. DOI: 10.1007/S002140000202 |
0.347 |
|
| 2000 |
Illas F, Moreira IPR, de Graaf C, Barone V. Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104: 265-272. DOI: 10.1007/S002140000133 |
0.355 |
|
| 2000 |
Improta R, di Matteo A, Barone V. Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104: 273-279. DOI: 10.1007/S002140000122 |
0.443 |
|
| 2000 |
Adamo C, Barone V. Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies Journal of Computational Chemistry. 21: 1153-1166. DOI: 10.1002/1096-987X(200010)21:13<1153::Aid-Jcc4>3.0.Co;2-V |
0.384 |
|
| 1999 |
Adamo C, Barone V, Bencini A, Totti F, Ciofini I. On the Calculation and Modeling of Magnetic Exchange Interactions in Weakly Bonded Systems: The Case of the Ferromagnetic Copper(II) &mgr;(2)-Azido Bridged Complexes. Inorganic Chemistry. 38: 1996-2004. PMID 11670977 DOI: 10.1021/Ic9812306 |
0.365 |
|
| 1999 |
Cossi M, Barone V, Robb MA. A direct procedure for the evaluation of solvent effects in MC-SCF calculations The Journal of Chemical Physics. 111: 5295-5302. DOI: 10.1063/1.479788 |
0.407 |
|
| 1999 |
Adamo C, Scuseria GE, Barone V. Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model The Journal of Chemical Physics. 111: 2889-2899. DOI: 10.1063/1.479571 |
0.382 |
|
| 1999 |
Adamo C, Barone V. Toward reliable density functional methods without adjustable parameters: The PBE0 model The Journal of Chemical Physics. 110: 6158-6170. DOI: 10.1063/1.478522 |
0.347 |
|
| 1999 |
di Matteo A, Barone V. Development and Validation of Effective Computational Strategies for the Study of Metal Nitroxide Complexes The Journal of Physical Chemistry A. 103: 7676-7685. DOI: 10.1021/Jp991151V |
0.363 |
|
| 1999 |
Adamo C, Arnaud R, Scalmani G, Müller H, Sahli F, Barone V. Theoretical Study of a New Building Block for Organic Conductors: Tetrathiapentalene and Its Radical Cation The Journal of Physical Chemistry B. 103: 6863-6869. DOI: 10.1021/Jp990940+ |
0.345 |
|
| 1999 |
Barone V, Bencini A, Ciofini I, Daul C. Structure and Magnetic Properties of Oxoverdazyl Radicals and Biradicals by an Integrated Computational Approach The Journal of Physical Chemistry A. 103: 4275-4282. DOI: 10.1021/Jp984479H |
0.403 |
|
| 1999 |
Adamo C, di Matteo A, Rey P, Barone V. Tuning of Structural and Magnetic Properties of Nitronyl Nitroxides by the Environment. A Combined Experimental and Computational Study The Journal of Physical Chemistry A. 103: 3481-3488. DOI: 10.1021/Jp983825S |
0.429 |
|
| 1999 |
Adamo C, Cossi M, Barone V. An accurate density functional method for the study of magnetic properties: the PBE0 model Journal of Molecular Structure: Theochem. 493: 145-157. DOI: 10.1016/S0166-1280(99)00235-3 |
0.334 |
|
| 1999 |
Adamo C, Barone V. Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals Chemical Physics Letters. 314: 152-157. DOI: 10.1016/S0009-2614(99)01113-6 |
0.397 |
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