Vincenzo Barone, Ph.D. - Related publications

Affiliations: 
Chemistry Scuola Normale Superiore di Pisa 
Area:
Theoretical Chemistry
Website:
http://idea.sns.it/people/vincenzo_barone
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
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