General method for symmetry orbitals and tensors in electronic structure calculations. - Taijin Zhou; Yirong Mo (J. Comput. Chem., 1999)

Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water. - Yirong Mo; Jiali Gao (J. Comput. Chem., 2000)

XMVB: A program for ab initio nonorthogonal valence bond computations. - Lingchun Song; Yirong Mo; Qianer Zhang; Wei Wu 030 (J. Comput. Chem., 2005)

How resonance assists hydrogen bonding interactions: An energy decomposition analysis. - John Frederick Beck; Yirong Mo (J. Comput. Chem., 2007)

An efficient algorithm for energy gradients and orbital optimization in valence bond theory. - Lingchun Song; Jinshuai Song; Yirong Mo; Wei Wu 030 (J. Comput. Chem., 2009)

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. - Xin Zhang 020; Ruibo Wu; Lingchun Song; Yuchun Lin; Menghai Lin; Zexing Cao; Wei Wu 030; Yirong Mo (J. Comput. Chem., 2009)

Reply to comment on the paper "An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory". - Wei Wu 030; Yirong Mo (J. Comput. Chem., 2012)

The origins of the directionality of noncovalent intermolecular interactions. - Changwei Wang 004; Liangyu Guan; David Danovich; Sason Shaik; Yirong Mo (J. Comput. Chem., 2016)

Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD). - Xin Zhang 020; Yuan Zhao; Honggao Yan; Zexing Cao; Yirong Mo (J. Comput. Chem., 2016)

Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? - Changwei Wang 004; Yuzhuang Fu; Lina Zhang; David Danovich; Sason Shaik; Yirong Mo (J. Comput. Chem., 2018)

Nine questions on energy decomposition analysis. - Juan Andrés; Paul W. Ayers; Roberto Álvarez Boto; Ramon Carbó-Dorca; Henry Chermette; Jerzy Cioslowski; Julia Contreras-Garcia; David L. Cooper; Gernot Frenking; Carlo Gatti; Farnaz Heidar-Zadeh; Laurent Joubert; et al. (J. Comput. Chem., 2019)

Editorial. - Yirong Mo; Wei Wu 030; Zexing Cao (J. Comput. Chem., 2019)

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. - Changwei Wang 004; David Danovich; Sason Shaik; Wei Wu 030; Yirong Mo (J. Comput. Chem., 2019)

Performance of the VBSCF method for pericyclic and π bond shift reactions. - Huaiyu Zhang; Chen Zhou; Yirong Mo; Wei Wu 030 (J. Comput. Chem., 2019)

Astrophysical Sites that Can Produce Enantiomeric Amino Acids. - Michael Famiano; Richard Boyd; Toshitaka Kajino; Takashi Onaka; Yirong Mo (Symmetry, 2019)

The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-π interactions. - Dan Fan; Juan Du; Jing-Shuang Dang; Changwei Wang 004; Yirong Mo (J. Comput. Chem., 2023)

Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFs. - Kyle I. Williamson; Daniel J. C. Herr; Yirong Mo (J. Comput. Chem., 2024)

Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside. - Govindan Subramanian; Kanika Manchanda; Yirong Mo; Rohit Y. Sathe; Prasad V. Bharatam (J. Comput. Chem., 2024)