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Accounts of Chemical Research|February 21, 2007
Theoretical analysis of the rotational barrier of ethaneYirong Mo, Jiali GaoThe Journal of Physical Chemistry. B|February 24, 2006
Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulationsYirong Mo, Jiali GaoThe Journal of Chemical Physics|August 3, 2018
Explicit construction of diabatic state and its application to the direct evaluation of electronic couplingXuhui Lin, Xin Liu, Fuming Ying, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 30, 2009
Is cyclopropane really the sigma-aromatic paradigm?Wei Wu, Ben Ma, Judy I-Chia Wu, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 6, 2024
Computational Study of Electrochemical CO2 Reduction on 2D Graphitic Carbon Nitride Supported Single-Atom (Al and P) Catalysts (SACs)Manoj Wijesingha, Yirong MoJournal of Chemical Theory and Computation|November 22, 2015
Electron Transfer in Electrophilic Aromatic Nitration and Nitrosation: Computational Evidence for the Marcus Inverted RegionZhenhua Chen, Yirong MoJournal of Computational Chemistry|December 5, 2006
How resonance assists hydrogen bonding interactions: an energy decomposition analysisJohn Frederick Beck, Yirong MoChemistry (Weinheim an Der Bergstrasse, Germany)|October 24, 2014
Two states are not enough: quantitative evaluation of the valence-bond intramolecular charge-transfer model and its use in predicting bond length alternation effectsPeter D Jarowski, Yirong MoJournal of Computational Chemistry|April 9, 2009
Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesteraseXin Zhang, Ruibo Wu, Lingchun Song, et al.The Journal of Chemical Physics|September 1, 2022
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiFMingxing Ren, Xin Liu, Lina Zhang, et al.Pageof 978