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The Journal of Physical Chemistry. A|March 28, 2009
The resonance energy of benzene: a revisitYirong MoThe Journal of Physical Chemistry. A|May 12, 2012
Can QTAIM topological parameters be a measure of hydrogen bonding strength?Yirong MoJournal of Molecular Modeling|July 25, 2006
Probing the nature of hydrogen bonds in DNA base pairsYirong MoThe Journal of Organic Chemistry|March 18, 2010
A critical analysis on the rotation barriers in butaneYirong MoThe Journal of Physical Chemistry. A|April 14, 2016
Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab Initio Valence Bond TheoryXin Chang, Yang Zhang, Xinzhen Weng, et al.Journal of Chemical Theory and Computation|November 24, 2015
Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl RingsYirong Mo, Lingchun Song, Yuchun Lin, et al.The Journal of Physical Chemistry. A|June 25, 2025
Abnormally Long O-O Bond in trans-HOON: An Exemplary Charge-Shift BondHuaiyu Zhang, Jia Wei, Rui Ma, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 28, 2014
On the nature of blueshifting hydrogen bondsYirong Mo, Changwei Wang, Liangyu Guan, et al.The Journal of Physical Chemistry. A|March 5, 2014
Electron transfer in pnicogen bondsLiangyu Guan, Yirong MoInorganic Chemistry|June 12, 2019
Classical Electrostatic Interaction Is the Origin for Blue-Shifting Halogen BondsChangwei Wang, Yirong MoPageof 978