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ACS Omega|December 6, 2021
Computational Study of CO<sub>2</sub> Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group EffectYazhou Li, Xuhui Lin, Fang Ma, et al.Physical Chemistry Chemical Physics : PCCP|September 21, 2022
Evidence for π<sub>CHR</sub>→d<sub>M</sub> bonding in transition metal carbene compounds (L<sub></sub>MCHR) and its decisive role in the α-agostic effectXuhui Lin, Weiqin Tian, Wei Wu, et al.The Journal of Physical Chemistry. A|September 6, 2018
Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CH<sub>4-n</sub>X <sub>n</sub> ( n = 0-4, X = F, Cl, CN, OCH<sub>3</sub>)Xuhui Lin, Wei Wu, Kenneth B Wiberg, et al.The Journal of Physical Chemistry. A|October 20, 2017
The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond SystemsXuhui Lin, Huaiyu Zhang, Xiaoyu Jiang, et al.Chemical Science|May 31, 2024
Multiconfigurational actinide nitrides assisted by double Möbius aromaticityXuhui Lin, Xiaoli Lu, Shenghui Tang, et al.Accounts of Chemical Research|June 12, 2026
"In Situ" Orbital CorrelationsXuhui Lin, Huaiyu Zhang, Changwei Wang, et al.Nature Chemistry|July 24, 2010
Computational evidence that hyperconjugative interactions are not responsible for the anomeric effectYirong MoThe Journal of Organic Chemistry|August 17, 2004
Resonance effect in the allyl cation and anion: a revisitYirong MoOrganic Letters|January 27, 2006
Why is the linking C-C bond in tetrahedranyltetrahedrane so short?Yirong MoThe Journal of Chemical Physics|June 22, 2007
Two-state model based on the block-localized wave function methodYirong MoPageof 26