Vincenzo Barone, Ph.D. - Publications

Affiliations: 
Chemistry Scuola Normale Superiore di Pisa 
Area:
Theoretical Chemistry
Website:
http://idea.sns.it/people/vincenzo_barone

293 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 d'Ischia M, Manini P, Martins Z, Remusat L, O'D Alexander CM, Puzzarini C, Barone V, Saladino R. Insoluble organic matter in chondrites: Archetypal melanin-like PAH-based multifunctionality at the origin of life? Physics of Life Reviews. 37: 65-93. PMID 33774429 DOI: 10.1016/j.plrev.2021.03.002  0.32
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  0.76
2021 Alonso ER, Fusè M, León I, Puzzarini C, Alonso JL, Barone V. Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry. The Journal of Physical Chemistry. A. PMID 33661002 DOI: 10.1021/acs.jpca.1c00455  0.44
2020 Barone V, Ceselin G, Fusè M, Tasinato N. Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals. Frontiers in Chemistry. 8: 584203. PMID 33195078 DOI: 10.3389/fchem.2020.584203  0.44
2020 Lei J, Alessandrini S, Chen J, Zheng Y, Spada L, Gou Q, Puzzarini C, Barone V. Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex. Molecules (Basel, Switzerland). 25. PMID 33113920 DOI: 10.3390/molecules25214899  0.32
2020 Mancini G, Fusè M, Lazzari F, Chandramouli B, Barone V. Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm. The Journal of Chemical Physics. 153: 124110. PMID 33003701 DOI: 10.1063/5.0018314  0.44
2020 Xie F, Fusè M, Hazrah AS, Jaeger W, Barone V, Xu Y. Discovering the elusive global minimum in a ternary chiral cluster: rotational spectra of propylene oxide trimer. Angewandte Chemie (International Ed. in English). PMID 32896062 DOI: 10.1002/anie.202010055  0.44
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  0.44
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  0.32
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  0.76
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  0.32
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  0.52
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  0.32
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  0.44
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  0.32
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  0.32
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  0.32
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  0.52
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  0.32
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  0.76
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  0.32
2019 Puzzarini C, Barone V. Challenges in astrochemistry: The spectroscopic point of view: Comment on "Prebiotic chemistry and origins of life research with atomistic computer simulations" by A. Pérez-Villa, F. Pietrucci, and A.M. Saitta. Physics of Life Reviews. PMID 31761732 DOI: 10.1016/j.plrev.2019.11.005  0.32
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  0.44
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  0.76
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  0.44
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  0.32
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  0.32
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  0.32
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  0.52
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  0.76
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  0.76
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  0.76
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  0.76
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  0.44
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  0.52
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  0.76
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  0.52
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  0.52
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  0.76
2018 Melosso M, Melli A, Puzzarini C, Codella C, Spada L, Dore L, Degli Esposti C, Lefloch B, Bachiller R, Ceccarelli C, Cernicharo J, Barone V. Laboratory measurements and astronomical search for cyanomethanimine. Astronomy and Astrophysics. 609. PMID 30078846 DOI: 10.1051/0004-6361/201731972  0.32
2018 Schiavo E, Latouche C, Barone V, Crescenzi O, Muñoz-García AB, Pavone M. An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features. Physical Chemistry Chemical Physics : Pccp. PMID 29748688 DOI: 10.1039/c8cp00848e  0.52
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  0.76
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  0.52
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  0.32
2017 Banerjee S, Skouteris D, Barone V. A diabatic electronic state system to describe the internal conversion of azulene. Computational Science and Its Applications : Iccsa ... : International Conference ... Proceedings. Iccsa (Conference). 10408: 328-337. PMID 31032486 DOI: 10.1007/978-3-319-62404-4_24  0.56
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  0.76
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  0.56
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  0.52
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  0.32
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  0.32
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  0.32
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  0.76
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  0.76
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  0.76
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  0.76
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  0.44
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  0.32
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  0.52
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  0.32
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  0.44
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  0.44
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  0.32
2016 Grubišić S, Chandramouli B, Barone V, Brancato G. Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides. Physical Chemistry Chemical Physics : Pccp. PMID 27402118 DOI: 10.1039/c6cp01120a  0.76
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  0.52
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  0.52
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  0.52
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  0.76
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  0.76
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  0.76
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  0.76
2016 Barone V. The virtual multifrequency spectrometer: A new paradigm for spectroscopy Wiley Interdisciplinary Reviews: Computational Molecular Science. DOI: 10.1002/wcms.1238  0.76
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  0.52
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  0.76
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  0.76
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  0.76
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  0.76
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  0.52
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  0.76
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  0.76
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  0.76
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  0.68
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  0.68
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2015 Piserchia A, Barone V. Discrete variable representation of the Smoluchowski equation using a sinc basis set. Physical Chemistry Chemical Physics : Pccp. 17: 17362-74. PMID 26078048 DOI: 10.1039/c5cp02060c  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2015 Chandramouli B, Di Maio D, Mancini G, Barone V, Brancato G. Breaking the hydrophobicity of the MscL pore: insights into a charge-induced gating mechanism. Plos One. 10: e0120196. PMID 25825909 DOI: 10.1371/journal.pone.0120196  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2015 Latouche C, Akdas-Kilig H, Malval JP, Fillaut JL, Boucekkine A, Barone V. Theoretical evidence of metal-induced structural distortions in a series of bipyrimidine-based ligands. Dalton Transactions (Cambridge, England : 2003). 44: 506-10. PMID 25434809 DOI: 10.1039/c4dt03291h  0.76
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  0.76
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  0.76
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  0.76
2015 Barone V, Boglione M, Gonzalez Hernandez JO, Melis S. Phenomenological analysis of azimuthal asymmetries in unpolarized semi-inclusive deep inelastic scattering Physical Review D - Particles, Fields, Gravitation and Cosmology. 91. DOI: 10.1103/PhysRevD.91.074019  0.68
2015 Martin A, Bradamante F, Barone V. Extracting the transversity distributions from single-hadron and dihadron production Physical Review D - Particles, Fields, Gravitation and Cosmology. 91. DOI: 10.1103/PhysRevD.91.014034  0.68
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  0.76
2015 Vazart F, Latouche C, Skouteris D, Balucani N, Barone V. CYANOMETHANIMINE ISOMERS in COLD INTERSTELLAR CLOUDS: INSIGHTS from ELECTRONIC STRUCTURE and KINETIC CALCULATIONS Astrophysical Journal. 810. DOI: 10.1088/0004-637X/810/2/111  0.76
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: 1165-1171. DOI: 10.1021/ct501147a  0.76
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: 2024-2035. DOI: 10.1021/ct501071k  0.76
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  0.76
2015 Barone V, Biczysko M, Latouche C, Pasti A. Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes Theoretical Chemistry Accounts. 134: 1-14. DOI: 10.1007/s00214-015-1753-0  0.76
2015 Barone V, Benassi E, Ivan C. Computational spectroscopy in solution: Methods and models for investigating complex systems Quantum Modeling of Complex Molecular Systems. 447-517. DOI: 10.1007/978-3-319-21626-3_17  0.76
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. DOI: 10.1002/qua.24931  0.76
2015 Minei P, Ahmad M, Barone V, Brancato G, Passaglia E, Bottari G, Pucci A. Vapochromic behavior of polycarbonate films doped with a luminescent molecular rotor Polymers For Advanced Technologies. DOI: 10.1002/pat.3688  0.76
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: 370-377. DOI: 10.1002/open.201402164  0.76
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. DOI: 10.1002/cplu.201402444  0.76
2015 Gatteschi D, Bellussi G, Prato M, Sannicolò F, Aime S, Basosi R, Venturi M, Barone V, Groppo E. Società Chimica Italiana Prizes 2014 Angewandte Chemie - International Edition. 54: 1070-1071. DOI: 10.1002/anie.201411014  0.76
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  0.76
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  0.52
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  0.52
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  0.52
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  0.76
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  0.76
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  0.52
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  0.76
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  0.52
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  0.76
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  0.76
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  0.76
2014 Koenig M, Torres T, Barone V, Brancato G, Guldi DM, Bottari G. Ultrasound-induced transformation of fluorescent organic nanoparticles from a molecular rotor into rhomboidal nanocrystals with enhanced emission. Chemical Communications (Cambridge, England). 50: 12955-8. PMID 25220339 DOI: 10.1039/c4cc05531d  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2014 Barone V, Crocco F, Mongelli DWE. Freight transport demand models for applications in urban areas Applied Mechanics and Materials. 442: 634-644. DOI: 10.4028/www.scientific.net/AMM.442.634  0.76
2014 Barone V, Crocco F, Mongelli DWE. Models of choice between shopping and E-shopping Applied Mechanics and Materials. 442: 607-616. DOI: 10.4028/www.scientific.net/AMM.442.607  0.76
2014 Puzzarini C, Ali A, Biczysko M, Barone V. Accurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan's atmosphere Astrophysical Journal. 792. DOI: 10.1088/0004-637X/792/2/118  0.76
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 Astrophysical Journal. 785. DOI: 10.1088/0004-637X/785/2/107  0.76
2014 Minei P, Koenig M, Battisti A, Ahmad M, Barone V, Torres T, Guldi DM, Brancato G, Bottari G, Pucci A. Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor Journal of Materials Chemistry C. 2: 9224-9232. DOI: 10.1039/c4tc01737d  0.76
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  0.76
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 Journal of Physical Chemistry Letters. 5: 534-540. DOI: 10.1021/jz402744a  0.76
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: 5586-5592. DOI: 10.1021/ct500930b  0.76
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: 4883-4895. DOI: 10.1021/ct500778u  0.76
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: 4565-4573. DOI: 10.1021/ct5006246  0.76
2014 Egidi F, Giovannini T, Piccardo M, Bloino J, Cappelli C, Barone V. Stereoelectronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: A feasible anharmonic protocol Journal of Chemical Theory and Computation. 10: 2456-2464. DOI: 10.1021/ct500210z  0.76
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. DOI: 10.1021/ct400988e  0.76
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. DOI: 10.1021/ct400932e  0.76
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: 767-777. DOI: 10.1021/ct400865b  0.76
2014 Mancini G, Brancato G, Chandramouli B, Barone V. Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model Chemical Physics Letters. DOI: 10.1016/j.cplett.2015.03.001  0.76
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  0.76
2014 Barone V, Biczysko M, Bloino J, Carta L, Pedone A. Reprint of "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. 1040: 144-157. DOI: 10.1016/j.comptc.2014.05.004  0.76
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  0.76
2014 Salvadori A, Brogni A, Mancini G, Barone V. Moka: Designing a simple scene graph library for cluster-based virtual reality systems Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 8853: 333-350. DOI: 10.1007/978-3-319-13969-2_25  0.76
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. DOI: 10.1002/cplu.201300413  0.76
2014 Barone V, Biczysko M, Carnimeo I. Computational Tools for Structure, Spectroscopy and Thermochemistry Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools. 249-320. DOI: 10.1002/9783527678211.ch10  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  1
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  1
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  0.44
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  0.76
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  0.76
2013 Leone L, Crescenzi O, Amorati R, Valgimigli L, Napolitano A, Barone V, d'Ischia M. Red-hair-inspired chromogenic system based on a proton-switched dehydrogenative free-radical coupling. Organic Letters. 15: 4944-7. PMID 24044762 DOI: 10.1021/ol402161j  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2013 Kotzinian A, Anselmino M, Barone V. Spin and transverse-momentum dependent fracture function in SIDIS Nuovo Cimento Della Societa Italiana Di Fisica C. 36: 127-130. DOI: 10.1393/ncc/i2013-11582-6  0.68
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2013 Zazza C, Mancini G, Brancato G, Barone V. In silico study of molecular-engineered nanodevices: A lockable light-driven motor in dichloromethane solution Journal of Physical Chemistry Letters. 4: 3885-3890. DOI: 10.1021/jz4019404  0.76
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  0.76
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. DOI: 10.1021/ct4005799  0.76
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  0.76
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  0.76
2013 Salvadori A, Licari D, Mancini G, Brogni A, De Mitri N, Barone V. Graphical Interfaces and Virtual Reality for Molecular Sciences Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. DOI: 10.1016/B978-0-12-409547-2.11045-5  0.76
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  1
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  1
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  0.76
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  0.76
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  1
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2012 Anselmino M, Barone V, Kotzinian A. A novel beam-spin asymmetry in double-hadron inclusive lepto-production Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 713: 317-320. DOI: 10.1016/j.physletb.2012.06.003  0.68
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  0.76
2012 Ablowitz MJ, Barone V, De Lillo S, Sommacal M. Traveling waves in elastic rods with arbitrary curvature and torsion Journal of Nonlinear Science. 22: 1013-1040. DOI: 10.1007/s00332-012-9136-3  0.76
2012 Adamo C, Barone V, Chambaud G. Preface International Journal of Quantum Chemistry. 112: 2031. DOI: 10.1002/qua.23260  0.76
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  0.76
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  0.76
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  1
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  0.52
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.32
2011 de Petris G, Cartoni A, Rosi M, Barone V, Puzzarini C, Troiani A. The proton affinity and gas-phase basicity of sulfur dioxide. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 112-5. PMID 21226188 DOI: 10.1002/cphc.201000920  0.32
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  0.76
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  0.76
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: 539-543. DOI: 10.1021/ct100547a  0.76
2011 Polimeno A, Barone V, Freed JH. Stochastic Methods for Magnetic Resonance Spectroscopies Computational Strategies For Spectroscopy: From Small Molecules to Nano Systems. 549-582. DOI: 10.1002/9781118008720.ch12  0.76
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  0.32
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  0.76
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  0.52
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  0.76
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  0.76
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  0.76
2007 De Lucia M, Mainieri F, Verotta L, Maffei M, Panzella L, Crescenzi O, Napolitano A, Barone V, Appendino G, d'Ischia M. Nitration versus nitrosation chemistry of menthofuran: remarkable fragmentation and dimerization pathways and expeditious entry into dehydromenthofurolactone. The Journal of Organic Chemistry. 72: 10123-9. PMID 18044925 DOI: 10.1021/jo701992r  0.76
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  0.76
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  0.52
2007 Santoro F, Barone V, Improta R, Lami A, Olivucci M. Quantum dynamics of ultrafast photoinduced processes in biological molecules Aip Conference Proceedings. 963: 667-670. DOI: 10.1063/1.2836172  0.76
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  0.76
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  0.76
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  0.52
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  0.76
2006 De Lucia M, Panzella L, Crescenzi O, Napolitano A, Barone V, d'Ischia M. The catecholic antioxidant piceatannol is an effective nitrosation inhibitor via an unusual double bond nitration. Bioorganic & Medicinal Chemistry Letters. 16: 2238-42. PMID 16455243 DOI: 10.1016/j.bmcl.2006.01.043  0.76
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  0.52
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: 1099-1108. DOI: 10.1021/ja0527929  0.76
2005 Barone V, Viglione RG. Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules Journal of Chemical Physics. 123. DOI: 10.1063/1.2137719  0.76
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  0.76
2005 Ciofini I, Adamo C, Barone V, Berthier G, Rassat A. Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations Chemical Physics. 309: 133-141. DOI: 10.1016/j.chemphys.2004.09.001  0.76
2004 Bolognese A, Correale G, Manfra M, Lavecchia A, Novellino E, Barone V. Thiazolidin-4-one formation. Mechanistic and synthetic aspects of the reaction of imines and mercaptoacetic acid under microwave and conventional heating Organic and Biomolecular Chemistry. 2: 2809-2813. PMID 15455154 DOI: 10.1039/b405400h  0.76
2004 Bolognese A, Correale G, Manfra M, Lavecchia A, Novellino E, Barone V. Reaction between quinone and thiazolidine. A study on the formation mechanism of new antiproliferative quinolindiones Tetrahedron. 60: 8189-8197. DOI: 10.1016/j.tet.2004.06.098  0.76
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  0.76
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  0.76
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  0.76
2002 Bolognese A, Correale G, Manfra M, Lavecchia A, Mazzoni O, Novellino E, Barone V, La Colla P, Loddo R. Antitumor agents. 2. Synthesis, structure - Activity relationships, and biological evaluation of substituted 5H-pyridophenoxazin-5-ones with potent antiproliferative activity Journal of Medicinal Chemistry. 45: 5217-5223. PMID 12431049 DOI: 10.1021/jm020918w  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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  0.76
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+  0.76
1999 Jolibois F, Grand A, Cadet J, Adamo C, Barone V. Towards an effective computational tool for the study of radiation-induced lesions of DNA bases: Hydrogen addition to thymine as a test case Chemical Physics Letters. 301: 255-262.  0.76
1995 Barone V, Adamo C, Grand A, Jolibois F, Brunel Y, Subra R. Structure and ESR features of glycine radical Journal of the American Chemical Society. 117: 12618-12624. DOI: 10.1021/ja00155a026  0.76
1995 Vauthier E, Blain M, Odiot S, Barone V, Comeau M, Fliszár S. Xα local spin density energy calculations Journal of Molecular Structure: Theochem. 340: 63-71. DOI: 10.1016/0166-1280(95)04176-7  0.76
1995 Barone V, Adamo C, Grand A, Subra R. ESR features of the bicyclobutyl radical revisited. A counterintuitive ordering of short- and long-range isotropic hyperfine coupling constants Chemical Physics Letters. 246: 53-58. DOI: 10.1016/0009-2614(95)01060-M  0.76
1995 Barone V, Adamo C, Grand A, Subra R. Structure and ESR features of glycine radical in its zwitterionic form Chemical Physics Letters. 242: 351-354. DOI: 10.1016/0009-2614(95)00752-P  0.76
1995 Barone V, Adamo C, Grand A, Brunel Y, Fontecave M, Subra R. Conformational behavior and magnetic properties of organic radicals derived from amino acid residues. The dipeptide analogue of glycine radical Journal of the American Chemical Society. 117: 1083-1087.  0.76
1994 Zheludev A, Barone V, Bonnet M, Delley B, Grand A, Ressouche E, Rey P, Subra R, Schweizer J. Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations Journal of the American Chemical Society. 116: 2019-2027.  0.76
1993 Barone V, Minichino C, Faucher H, Subra R, Grand A. Theoretical investigation of the EPR spectrum of the cyclopropyl radical Chemical Physics Letters. 205: 324-330. DOI: 10.1016/0009-2614(93)89250-L  0.76
1993 Barone V, Grand A, Minichino C, Subra R. Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals The Journal of Chemical Physics. 99: 6787-6798.  0.76
1991 Grand A, Rey P, Subra R, Barone V, Minichino C. Ab initio study of the nitronyl and imino nitroxides. Relation between electronic structure and magnetic properties in metal-nitroxide complexes Journal of Physical Chemistry. 95: 9238-9242.  0.76
1986 Arnaud R, Subra R, Barone V, Lelj F, Olivella S, Solé A, Russo N. Ab-initio mechanistic studies of radical reactions. Directive effects in the addition of methyl radical to unsymmetrical fluoroethenes Journal of the Chemical Society, Perkin Transactions 2. 1517-1524. DOI: 10.1039/P29860001517  0.76
1985 Arnaud R, Barone V, Olivella S, Sole A. Ab initio mechanistic studies of radical reactions. Addition of methyl radical to acetylene and ethylene Chemical Physics Letters. 118: 573-579. DOI: 10.1016/0009-2614(85)85356-2  0.76
1983 Barone V, Lelj F, Russo N, Ellinger Y, Subra R. Theoretical approach to fluorine substitution in X2NO and X2CN free radicals. Comparison between ab initio UHF and RHF + perturbation treatments Chemical Physics. 76: 385-396. DOI: 10.1016/0301-0104(83)85220-3  0.76
1980 Barbucci R, Barone V, Ferruti P, Delfini M. Macro-inorganics. Part 3. Chelation of copper(II) ion with some polymers having a poly(amido-amine) structure and their non-macromolecular models Journal of the Chemical Society, Dalton Transactions. 253-256. DOI: 10.1039/DT9800000253  0.76
1979 Barone V, Douady J, Ellinger Y, Subra R, Del Re G. Bond orbital models. Part 1. - Atomic charges from a fully localized SCF method Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 75: 1597-1611. DOI: 10.1039/F29797501597  0.76
1979 Barone V, Douady J, Ellinger Y, Subra R, Pauzat F. Non-empirical calculations on the conformation and hyperfine structure of the silyl radical influence of vibrational effects Chemical Physics Letters. 65: 542-548. DOI: 10.1016/0009-2614(79)80288-2  0.76
1979 Ellinger Y, Pauzat F, Barone V, Douady J, Subra R. Ab initio study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals The Journal of Chemical Physics. 72: 6390-6397.  0.76
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