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The Journal of Physical Chemistry. A|July 28, 2007
Block-localized wavefunction (BLW) method at the density functional theory (DFT) levelYirong Mo, Lingchun Song, Yuchun LinPhysical Chemistry Chemical Physics : PCCP|January 21, 2026
The limit of the current aromaticity conceptAmnon Stanger, Jordi Poater, Yirong MoChemistry (Weinheim an Der Bergstrasse, Germany)|December 20, 2022
Selectivity Rule of Cryptands for Anions: Molecular Rigidity and Bonding SiteJiayao Li, Changwei Wang, Yirong MoJournal of Molecular Modeling|August 25, 2022
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methodsYirong Mo, David Danovich, Sason ShaikPhysical Chemistry Chemical Physics : PCCP|June 11, 2011
How do electron localization functions describe π-electron delocalization?Stephan N Steinmann, Yirong Mo, Clemence CorminboeufThe Journal of Organic Chemistry|September 10, 2009
Why are esters and amides weaker carbon acids than ketones and Acid fluorides? Contributions by resonance and inductive effectsAlexandra Fersner, Joel M Karty, Yirong MoInorganic Chemistry|July 7, 2005
Density functional study on dihydrogen activation at the H cluster in Fe-only hydrogenasesTaijin Zhou, Yirong Mo, Zhaohui Zhou, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 26, 2020
Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational StudyYuwei Zhang, Caiyun Zhang, Yirong Mo, et al.Physical Chemistry Chemical Physics : PCCP|November 7, 2014
A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the productYuan Zhao, Nanhao Chen, Yirong Mo, et al.Physical Chemistry Chemical Physics : PCCP|November 4, 2024
Double-boron heterocyclic carbenes: a computational study of Diels-Alder reactionsChangyu Cao, Congjie Zhang, Junjing Gu, et al.Pageof 980