Vincenzo Barone, Ph.D. - Related publications
Affiliations: | Chemistry | Scuola Normale Superiore di Pisa |
Area:
Theoretical ChemistryWebsite:
http://idea.sns.it/people/vincenzo_barone
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50 most relevant papers in past 60 days:
50 most relevant papers in past 60 days:
| Year | Citation | Score | |
|---|---|---|---|
| 2021 | Weng G, Vlček V. Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory. The Journal of Chemical Physics. 155: 054104. PMID 34364336 DOI: 10.1063/5.0058410 | ||
| 2021 | Patanen M, Abid AR, Pratt ST, Kivimäki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP. Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. The Journal of Chemical Physics. 155: 054304. PMID 34364329 DOI: 10.1063/5.0058983 | ||
| 2021 | Hammes-Schiffer S. Nuclear-electronic orbital methods: Foundations and prospects. The Journal of Chemical Physics. 155: 030901. PMID 34293877 DOI: 10.1063/5.0053576 | ||
| 2021 | Sharma MP, Jaffe RL, Panesi M. Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures. The Journal of Physical Chemistry. A. PMID 34369159 DOI: 10.1021/acs.jpca.1c04619 | ||
| 2021 | Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066 | ||
| 2021 | Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z | ||
| 2021 | Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908 | ||
| 2021 | Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556 | ||
| 2021 | DiRisio RJ, Finney JM, Dzugan LC, Madison LR, McCoy AB. Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of HO and HO. The Journal of Physical Chemistry. A. 125: 7185-7197. PMID 34433268 DOI: 10.1021/acs.jpca.1c05025 | ||
| 2021 | Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ. Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. Journal of Chemical Theory and Computation. PMID 34264669 DOI: 10.1021/acs.jctc.1c00135 | ||
| 2021 | Wang F, Sun X, Zan J, Li M, Liu Y, Chen J. Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120344. PMID 34481145 DOI: 10.1016/j.saa.2021.120344 | ||
| 2021 | Yagi K, Sugita Y. Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin. Journal of Chemical Theory and Computation. PMID 34296615 DOI: 10.1021/acs.jctc.1c00060 | ||
| 2021 | Wiebeler C, Vollbrecht J, Neuba A, Kitzerow HS, Schumacher S. Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters. Scientific Reports. 11: 16097. PMID 34373513 DOI: 10.1038/s41598-021-95551-0 | ||
| 2021 | Westermayr J, Maurer RJ. Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science. 12: 10755-10764. PMID 34447563 DOI: 10.1039/d1sc01542g | ||
| 2021 | Chen Z, Yang J. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization. The Journal of Chemical Physics. 155: 104111. PMID 34525813 DOI: 10.1063/5.0056773 | ||
| 2021 | Bussy A, Hutter J. First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states. The Journal of Chemical Physics. 155: 034108. PMID 34293885 DOI: 10.1063/5.0058124 | ||
| 2021 | Liu Y, Aranda D, Santoro F. A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene. Physical Chemistry Chemical Physics : Pccp. PMID 34338704 DOI: 10.1039/d1cp00822f | ||
| 2021 | Khan IM, Islam M, Shakya S, Alam N, Imtiaz S, Islam MR. Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor). Journal of Biomolecular Structure & Dynamics. 1-15. PMID 34473009 DOI: 10.1080/07391102.2021.1969280 | ||
| 2021 | Sagan CR, Garand E. Anion Resonances and Photoelectron Spectroscopy of the Tetracenyl Anion. The Journal of Physical Chemistry. A. PMID 34370462 DOI: 10.1021/acs.jpca.1c05938 | ||
| 2021 | Sibert EL, Blodgett KN, Zwier TS. Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface. The Journal of Physical Chemistry. A. PMID 34382795 DOI: 10.1021/acs.jpca.1c04264 | ||
| 2021 | Carrillo-Bohórquez O, Valdés Á, Prosmiti R. Encapsulation of a Water Molecule inside C Fullerene: The Impact of Confinement on Quantum Features. Journal of Chemical Theory and Computation. PMID 34420292 DOI: 10.1021/acs.jctc.1c00662 | ||
| 2021 | Roy R, Ghosal A, Roy AK. A simple effective ∆SCF method for computing optical gap in organic chromophores. Chemistry, An Asian Journal. PMID 34331415 DOI: 10.1002/asia.202100692 | ||
| 2021 | Persinger TD, Han J, Heaven MC. Electronic Spectroscopy and Photoionization of LiBe. The Journal of Physical Chemistry. A. PMID 34520195 DOI: 10.1021/acs.jpca.1c07014 | ||
| 2021 | Reinholdt P, Vidal ML, Kongsted J, Iannuzzi M, Coriani S, Odelius M. Nitrogen -Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods. The Journal of Physical Chemistry Letters. 8865-8871. PMID 34498464 DOI: 10.1021/acs.jpclett.1c02031 | ||
| 2021 | Pooventhiran T, Marondedze EF, Govender PP, Bhattacharyya U, Rao DJ, Aazam ES, Kuthanapillil JM, E TJ, Thomas R. Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics. Journal of Molecular Modeling. 27: 276. PMID 34480634 DOI: 10.1007/s00894-021-04885-z | ||
| 2021 | Marmolejo-Valencia AF, Mata-Pinzón Z, Amador-Bedolla C. Charge-transfer electronic states in organic solar cells: a TDDFT study. Physical Chemistry Chemical Physics : Pccp. 23: 16806-16815. PMID 34323261 DOI: 10.1039/d1cp00723h | ||
| 2021 | Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Guerrero Martínez YO, Gozem S, Ryazantsev MN, Coutinho K, Canuto S, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation. PMID 34379429 DOI: 10.1021/acs.jctc.1c00221 | ||
| 2021 | Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268 | ||
| 2021 | Filatov M, Lee S, Choi CH. Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method. Journal of Chemical Theory and Computation. PMID 34319730 DOI: 10.1021/acs.jctc.1c00479 | ||
| 2021 | Saalbach L, Kotsina N, Crane SW, Paterson MJ, Townsend D. Ultraviolet Excitation Dynamics of Nitrobenzenes. The Journal of Physical Chemistry. A. PMID 34379417 DOI: 10.1021/acs.jpca.1c04893 | ||
| 2021 | Maity S, Sarngadharan P, Daskalakis V, Kleinekathöfer U. Time-dependent atomistic simulations of the CP29 light-harvesting complex. The Journal of Chemical Physics. 155: 055103. PMID 34364345 DOI: 10.1063/5.0053259 | ||
| 2021 | König G, Ries B, Hünenberger PH, Riniker S. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation. PMID 34476947 DOI: 10.1021/acs.jctc.1c00418 | ||
| 2021 | Rohman MA, Phanrang PT, Chamlagai D, Mitra S. Deciphering Spectroscopic and Structural Insights into the Photophysical Behavior of 2,2'-Dipyridylamine: An Efficient Environment Sensitive Fluorescence Probe. The Journal of Physical Chemistry. A. 125: 6964-6975. PMID 34372657 DOI: 10.1021/acs.jpca.1c04772 | ||
| 2021 | Mezzina Freitas LP, Feliciano GT. Atomic and Electronic Structure of Pilus from through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues. The Journal of Physical Chemistry. B. PMID 34292748 DOI: 10.1021/acs.jpcb.1c01185 | ||
| 2021 | Sun HY, Li SX, Jiang H. Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO. Physical Chemistry Chemical Physics : Pccp. PMID 34312647 DOI: 10.1039/d1cp02049h | ||
| 2021 | Zhanserkeev AA, Talbot JJ, Steele RP. Adiabatic Molecular Orbital Tracking in Molecular Dynamics. Journal of Chemical Theory and Computation. 17: 4675-4685. PMID 34323487 DOI: 10.1021/acs.jctc.1c00553 | ||
| 2021 | Ross SD, Flores J, Hewett DM, Reilly NJ. Electronic Spectroscopy of - and --Vinylbenzyl Radicals. The Journal of Physical Chemistry. A. PMID 34260230 DOI: 10.1021/acs.jpca.1c04496 | ||
| 2021 | Ross SD, Flores J, Hewett DM, Reilly NJ. Electronic Spectroscopy of - and --Vinylbenzyl Radicals. The Journal of Physical Chemistry. A. PMID 34260230 DOI: 10.1021/acs.jpca.1c04496 | ||
| 2021 | Kossoski F, Marie A, Scemama A, Caffarel M, Loos PF. Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster. Journal of Chemical Theory and Computation. PMID 34310140 DOI: 10.1021/acs.jctc.1c00348 | ||
| 2021 | Wang H, Guan Q, Wang X. Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer. Journal of Molecular Modeling. 27: 289. PMID 34536143 DOI: 10.1007/s00894-021-04900-3 | ||
| 2021 | Liu Q, Liu L, An F, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF. The Journal of Chemical Physics. 155: 084302. PMID 34470366 DOI: 10.1063/5.0061291 | ||
| 2021 | Simons J. Analysis of Stabilization and Extrapolation Methods for Determining Energies and Lifetimes of Metastable Electronic States. The Journal of Physical Chemistry. A. PMID 34428376 DOI: 10.1021/acs.jpca.1c03920 | ||
| 2021 | Park JS, Jung J, Lee S. Cost-Effective High-Throughput Calculation Based on Hybrid Density Functional Theory: Application to Cubic, Double, and Vacancy-Ordered Halide Perovskites. The Journal of Physical Chemistry Letters. 7885-7891. PMID 34382798 DOI: 10.1021/acs.jpclett.1c02244 | ||
| 2021 | Kundu A, Sen S, Patwari GN. Π-Stacking in Heterodimers of Propargylbenzene with (Fluoro)phenylacetylenes. Acs Omega. 6: 17720-17725. PMID 34278157 DOI: 10.1021/acsomega.1c02385 | ||
| 2021 | Kundu A, Sen S, Patwari GN. Π-Stacking in Heterodimers of Propargylbenzene with (Fluoro)phenylacetylenes. Acs Omega. 6: 17720-17725. PMID 34278157 DOI: 10.1021/acsomega.1c02385 | ||
| 2021 | Kunze L, Hansen A, Grimme S, Mewes JM. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. The Journal of Physical Chemistry Letters. 12: 8470-8480. PMID 34449230 DOI: 10.1021/acs.jpclett.1c02299 | ||
| 2021 | Dong X, Ding C, Zhang Q, Chen M, Zhao L, Zhou M, Frenking G. Covalent Bonding Between Be and CO in BeOCO with a Surprisingly High Antisymmetric OCO Stretching Vibration. Journal of the American Chemical Society. PMID 34449204 DOI: 10.1021/jacs.1c06407 | ||
| 2021 | Green AE, Brown RH, Meizyte G, Mackenzie SR. Spectroscopy and Infrared Photofragmentation Dynamics of Mixed Ligand Ion-Molecule Complexes: Au(CO)(NO). The Journal of Physical Chemistry. A. 125: 7266-7277. PMID 34433267 DOI: 10.1021/acs.jpca.1c05800 | ||
| 2021 | Arsenault EA, Schile AJ, Limmer DT, Fleming GR. Vibronic coupling in energy transfer dynamics and two-dimensional electronic-vibrational spectra. The Journal of Chemical Physics. 155: 054201. PMID 34364357 DOI: 10.1063/5.0056477 | ||
| 2021 | Selim T, Christianen A, van der Avoird A, Groenenboom GC. Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions. The Journal of Chemical Physics. 155: 034105. PMID 34293892 DOI: 10.1063/5.0058576 |