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Chemistry (Weinheim an Der Bergstrasse, Germany)|December 13, 2005
An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energiesYirong Mo, Paul von Ragué SchleyerThe Journal of Physical Chemistry. A|April 2, 2021
Role of Charge Transfer in Halogen BondingBrandon Inscoe, Hemali Rathnayake, Yirong MoJournal of Molecular Modeling|June 11, 2014
On the large σ-hyperconjugation in alkanes and alkenesJudy I-Chia Wu, Changwei Wang, William Chadwick McKee, et al.ACS Applied Materials & Interfaces|December 22, 2021
Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO2 Hydrogenation to Formic AcidYue Zhang, Yirong Mo, Zexing CaoPhysical Chemistry Chemical Physics : PCCP|March 4, 2011
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryYirong Mo, Peng Bao, Jiali GaoJournal of Chemical Theory and Computation|January 5, 2010
An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and ChloromethaneLingchun Song, Yirong Mo, Jiali GaoJournal of Chemical Theory and Computation|November 28, 2015
Generalized X-Pol Theory and Charge Delocalization StatesJiali Gao, Alessandro Cembran, Yirong MoThe Journal of Physical Chemistry. B|March 13, 2009
Functional role of Asp160 and the deprotonation mechanism of ammonium in the Escherichia coli ammonia channel protein AmtBYuchun Lin, Zexing Cao, Yirong MoThe Journal of Physical Chemistry. A|September 18, 2013
Direct evaluation of the hyperconjugative interactions in 1,1,1-trihaloethane (CH3CX3, X = F, Cl, and Br)Zhenhua Chen, Clémence Corminboeuf, Yirong MoJournal of the American Chemical Society|August 17, 2006
Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: mechanism of ammonia/ammonium transportYuchun Lin, Zexing Cao, Yirong MoPageof 980