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R. Benny Gerber - Related publications

Affiliations: 
Chemistry University of California, Irvine, Irvine, CA 
Area:
computational chemistry
Website:
http://www.faculty.uci.edu/profile.cfm?faculty_id=2017
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 Zhou B, Yang D, Xie D. Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D (v = 0): Theory assessing experiment. The Journal of Chemical Physics. 154: 114303. PMID 33752381 DOI: 10.1063/5.0046452   
2021 Chakraborty A, Schmahl S, Asmis KR. Isomer-Specific Vibrational Spectroscopy of Microhydrated Lithium Dichloride Anions: Spectral Fingerprint of Solvent-Shared Ion Pairs. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33783947 DOI: 10.1002/cphc.202100170   
2021 Tan JA, Kuo JL. Fermi resonance switching in KrHRg and XeHRg (Rg = Ne, Ar, Kr, and Xe). The Journal of Chemical Physics. 154: 134302. PMID 33832263 DOI: 10.1063/5.0044703   
2021 Zhang C, Sibert EL, Gruebele M. A phase diagram for energy flow-limited reactivity. The Journal of Chemical Physics. 154: 104301. PMID 33722023 DOI: 10.1063/5.0043665   
2021 Mant B, Yurtsever E, González-Sánchez L, Wester R, Gianturco FA. Vibrational quenching of CN in collisions with He and Ar. The Journal of Chemical Physics. 154: 084305. PMID 33639742 DOI: 10.1063/5.0039854   
2021 Ocola EJ, Laane J. Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol. Molecules (Basel, Switzerland). 26. PMID 33669788 DOI: 10.3390/molecules26041106   
2021 Wang E, Ren X, Dorn A. Role of the Environment in Quenching the Production of H_{3}^{+} from Dicationic Clusters of Methanol. Physical Review Letters. 126: 103402. PMID 33784146 DOI: 10.1103/PhysRevLett.126.103402   
2021 Wang E, Ren X, Dorn A. Role of the Environment in Quenching the Production of H_{3}^{+} from Dicationic Clusters of Methanol. Physical Review Letters. 126: 103402. PMID 33784146 DOI: 10.1103/PhysRevLett.126.103402   
2021 Geindre H, Allouche AR, Peláez D. Non long-range corrected density functionals incorrectly describe the intensity of the CH stretching band in polycyclic aromatic hydrocarbons. Journal of Computational Chemistry. PMID 33760242 DOI: 10.1002/jcc.26520   
2021 Duran AT, Powis I, Holland DMP, Nicolas C, Bozek J, Trofimov AB, Grigoricheva EK, Skitnevskaya AD. Vibronic interaction in trans-dichloroethene studied by vibration- and angle-resolved photoelectron spectroscopy using 19-90 eV photon energy. The Journal of Chemical Physics. 154: 094303. PMID 33685139 DOI: 10.1063/5.0040049   
2021 Secor M, Soudackov AV, Hammes-Schiffer S. Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. The Journal of Physical Chemistry Letters. 12: 2206-2212. PMID 33630595 DOI: 10.1021/acs.jpclett.1c00229   
2021 Cao W, Xantheas SS, Wang XB. Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH(HO): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + HO Reaction. The Journal of Physical Chemistry. A. PMID 33661632 DOI: 10.1021/acs.jpca.1c00848   
2021 Ben Krid A, Ajili Y, Ben Abdallah D, Dhib M, Aroui H, Hochlaf M. Explicitly correlated potential energy surface of the CHCl-He van der Waals complex and applications. The Journal of Chemical Physics. 154: 094304. PMID 33685174 DOI: 10.1063/5.0038677   
2021 Klein J, Fleurat-Lessard P, Pilmé J. New insights in chemical reactivity from quantum chemical topology. Journal of Computational Chemistry. PMID 33660292 DOI: 10.1002/jcc.26504   
2021 Hsu TY, Jeanmairet G. Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions. The Journal of Chemical Physics. 154: 131102. PMID 33832266 DOI: 10.1063/5.0048343   
2021 Kundu S, Makri N. Origin of vibrational features in the excitation energy transfer dynamics of perylene bisimide J-aggregates. The Journal of Chemical Physics. 154: 114301. PMID 33752338 DOI: 10.1063/5.0041514   
2021 Lively K, Albareda G, Sato SA, Kelly A, Rubio A. Simulating Vibronic Spectra without Born-Oppenheimer Surfaces. The Journal of Physical Chemistry Letters. 3074-3081. PMID 33750137 DOI: 10.1021/acs.jpclett.1c00073   
2021 Rozanska X, Wimmer E, de Meyer F. Quantitative Kinetic Model of CO Absorption in Aqueous Tertiary Amine Solvents. Journal of Chemical Information and Modeling. PMID 33709702 DOI: 10.1021/acs.jcim.0c01386   
2021 Mishra P, Fritz SM, Herbers S, Mebel AM, Zwier TS. Gas-phase pyrolysis of 3-pentenenitrile: competition between direct and isomerization-mediated dissociation. Physical Chemistry Chemical Physics : Pccp. PMID 33729262 DOI: 10.1039/d1cp00104c   
2021 Mandal S, Thakkur V, Nair NN. Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution. Journal of Chemical Theory and Computation. PMID 33740375 DOI: 10.1021/acs.jctc.1c00009   
2021 Kim JG, Choi EH, Lee Y, Ihee H. Femtosecond X-ray Liquidography Visualizes Wavepacket Trajectories in Multidimensional Nuclear Coordinates for a Bimolecular Reaction. Accounts of Chemical Research. PMID 33733724 DOI: 10.1021/acs.accounts.0c00812   
2021 Saito K, Sugiura Y, Miyazaki T, Takahashi Y, Takayanagi T. Quantum calculations of the photoelectron spectra of the OH·NH anion: implications for OH + NH → HO + NH reaction dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 33729225 DOI: 10.1039/d0cp06514e   
2021 Haakansson CT, Corkish TR, Watson PD, Robinson HT, Tsui T, McKinley AJ, Wild DA. Spectroscopic Investigation of Chalcogen Bonding: Halide - Carbon Disulfide Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33704887 DOI: 10.1002/cphc.202100148   
2021 Gutiérrez-Quintanilla A, Platakyte R, Chevalier M, Crépin C, Ceponkus J. Hidden Isomer of Trifluoroacetylacetone Revealed by Matrix Isolation Infrared and Raman Spectroscopy. The Journal of Physical Chemistry. A. PMID 33705131 DOI: 10.1021/acs.jpca.0c10945   
2021 Goletto L, Giovannini T, Folkestad SD, Koch H. Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions. Physical Chemistry Chemical Physics : Pccp. 23: 4413-4425. PMID 33594397 DOI: 10.1039/d0cp06359b   
2021 Ditler E, Kumar C, Luber S. Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach. The Journal of Chemical Physics. 154: 104121. PMID 33722028 DOI: 10.1063/5.0041056   
2021 Johnson CA, Parker AW, Donaldson PM, Garrett-Roe S. An ultrafast vibrational study of dynamical heterogeneity in the protic ionic liquid ethyl-ammonium nitrate. I. Room temperature dynamics. The Journal of Chemical Physics. 154: 134502. PMID 33832238 DOI: 10.1063/5.0044822   
2021 Clark JA, Santiso EE. SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water. The Journal of Physical Chemistry. B. PMID 33826844 DOI: 10.1021/acs.jpcb.1c00851   
2021 Wong NGK, Rankine CD, Dessent CEH. Linking Electronic Relaxation Dynamics and Ionic Photofragmentation Patterns for the Deprotonated UV Filter Benzophenone-4. The Journal of Physical Chemistry Letters. 2831-2836. PMID 33719458 DOI: 10.1021/acs.jpclett.1c00423   
2021 Reinot T, Khmelnitskiy A, Kell A, Jassas M, Jankowiak R. Exciton Lifetime Distributions and Population Dynamics in the FMO Protein Complex from . Acs Omega. 6: 5990-6008. PMID 33681637 DOI: 10.1021/acsomega.1c00286   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Ali MA, Rahman MS, Roy R, Gambill P, Raynie DE, Halim MA. Structure Elucidation of Menthol-Based Deep Eutectic Solvent using Experimental and Computational Techniques. The Journal of Physical Chemistry. A. PMID 33754725 DOI: 10.1021/acs.jpca.0c10735   
2021 Granda Marulanda L, McCrum I, Koper M. A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33761487 DOI: 10.1088/1361-648X/abf19d   
2021 Visbal H, Omura T, Nagashima K, Itoh T, Ohwaki T, Imai H, Ishigaki T, Maeno A, Suzuki K, Kaji H, Hirao K. Exploring the capability of mayenite (12CaO·7AlO) as hydrogen storage material. Scientific Reports. 11: 6278. PMID 33737552 DOI: 10.1038/s41598-021-85540-8   
2021 Mawa I, Panda AN. Insights into the Excited-State Processes in 1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels. The Journal of Physical Chemistry. A. PMID 33818112 DOI: 10.1021/acs.jpca.1c02349   
2021 Bop CT, Quintas-Sánchez E, Sur S, Robin M, Lique F, Dawes R. Inelastic scattering in isotopologues of O-Ar: the effects of mass, symmetry, and density of states. Physical Chemistry Chemical Physics : Pccp. PMID 33666616 DOI: 10.1039/d1cp00326g   
2021 Zhao G, Shi W, Yang Y, Ding Y, Li Y. Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives. The Journal of Physical Chemistry. A. PMID 33780249 DOI: 10.1021/acs.jpca.0c10799   
2021 Zou B, Xue J, Zhao Y, Zheng X. Effect of the weak intermolecular C-H···O=C hydrogen bonding, solvent polarity and concentration on the frequency of the C=O stretch mode of 2-thiophenecarboxaldehyde. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 255: 119651. PMID 33765534 DOI: 10.1016/j.saa.2021.119651   
2021 Katiyar A, Thompson WH. Temperature Dependence of Peptide Conformational Equilibria from Simulations at a Single Temperature. The Journal of Physical Chemistry. A. PMID 33720712 DOI: 10.1021/acs.jpca.1c00150   
2021 Greenberg J, Schmid PC, Thorpe JH, Nguyen TL, Catani KJ, Krohn OA, Miller MI, Stanton JF, Lewandowski HJ. Using isotopologues to probe the potential energy surface of reactions of CH+CH. The Journal of Chemical Physics. 154: 124310. PMID 33810655 DOI: 10.1063/5.0046438   
2021 Yu H, Wang K, Szilvási T, Nayani K, Bao N, Twieg RJ, Mavrikakis M, Abbott NL. Design of Chemoresponsive Soft Matter Using Hydrogen-Bonded Liquid Crystals. Materials (Basel, Switzerland). 14. PMID 33668152 DOI: 10.3390/ma14051055   
2021 Gerlach M, Fantuzzi F, Wohlfart L, Kopp K, Engels B, Bozek J, Nicolas C, Mayer D, Gühr M, Holzmeier F, Fischer I. Fragmentation of isocyanic acid, HNCO, following core excitation and ionization. The Journal of Chemical Physics. 154: 114302. PMID 33752348 DOI: 10.1063/5.0044506   
2021 Diévart P, Catoire L. Theoretical Reassessment and Model Validation of Some Kinetic Parameters Relevant to Si/Cl/H Systems. The Journal of Physical Chemistry. A. PMID 33750124 DOI: 10.1021/acs.jpca.0c11272   
2021 Ferjani H, Chebbi H, Fettouhi M. One-Dimensional Organic-Inorganic Material (CHN)BiCl: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations. International Journal of Molecular Sciences. 22. PMID 33670770 DOI: 10.3390/ijms22042030   
2021 Holtomo O, Nsangou M, Motapon O. Temperature-dependent oxidation of BSCAPE molecule in methanol medium. Journal of Molecular Graphics & Modelling. 105: 107850. PMID 33592351 DOI: 10.1016/j.jmgm.2021.107850   
2021 Arrué L, Pino-Rios R. Boron-noble gas covalent bonds in borenium and boronium compounds. Physical Chemistry Chemical Physics : Pccp. 23: 6896-6902. PMID 33729248 DOI: 10.1039/d0cp05177b   
2021 Malerz S, Trinter F, Hergenhahn U, Ghrist A, Ali H, Nicolas C, Saak CM, Richter C, Hartweg S, Nahon L, Lee C, Goy C, Neumark DM, Meijer G, Wilkinson I, et al. Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions. Physical Chemistry Chemical Physics : Pccp. PMID 33710216 DOI: 10.1039/d1cp00430a   
2021 Madsen NK, Jensen RB, Christiansen O. Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory. The Journal of Chemical Physics. 154: 054113. PMID 33557569 DOI: 10.1063/5.0037240   
2021 Ntombela T, Seupersad A, Maseko S, Ibeji CU, Tolufashe G, Maphumulo SI, Naicker T, Baijnath S, Maguire GEM, Govender T, Lamichhane G, Honarparvar B, Kruger HG. Mechanistic insight on the inhibition of D, D-carboxypeptidase from by -lactam antibiotics: an ONIOM acylation study. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 33719919 DOI: 10.1080/07391102.2021.1899052