Yirong Mo

Publication Activity (10 Years)

Years Active: 1999-2024
Publications (10 Years): 10

Top Topics

Molecular Dynamics Simulations

Top Venues

J. Comput. Chem.

Publications

Kyle I. Williamson, Daniel J. C. Herr, Yirong Mo
Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFs. J. Comput. Chem. 45 (25, September) (2024)
Dan Fan, Juan Du, Jingshuang Dang, Changwei Wang, Yirong Mo
The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-π interactions. J. Comput. Chem. 44 (3) (2023)
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, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis. J. Comput. Chem. 40 (26) (2019)
Yirong Mo, Wei Wu, Zexing Cao
Editorial. J. Comput. Chem. 40 (9) (2019)
Michael Famiano, Richard Boyd, Toshitaka Kajino, Takashi Onaka, Yirong Mo
Astrophysical Sites that Can Produce Enantiomeric Amino Acids. Symmetry 11 (1) (2019)
Changwei Wang, David Danovich, Sason Shaik, Wei Wu, Yirong Mo
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. J. Comput. Chem. 40 (9) (2019)
Huaiyu Zhang, Chen Zhou, Yirong Mo, Wei Wu
Performance of the VBSCF method for pericyclic and π bond shift reactions. J. Comput. Chem. 40 (10) (2019)
Changwei Wang, Yuzhuang Fu, Lina Zhang, David Danovich, Sason Shaik, Yirong Mo
Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? J. Comput. Chem. 39 (9) (2018)
Changwei Wang, Liangyu Guan, David Danovich, Sason Shaik, Yirong Mo
. J. Comput. Chem. 37 (1) (2016)
Xin Zhang, Yuan Zhao, Honggao Yan, Zexing Cao, Yirong Mo
Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD). J. Comput. Chem. 37 (13) (2016)
Wei Wu, Yirong Mo
Reply to comment on the paper "An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory". J. Comput. Chem. 33 (8) (2012)
Lingchun Song, Jinshuai Song, Yirong Mo, Wei Wu
An efficient algorithm for energy gradients and orbital optimization in valence bond theory. J. Comput. Chem. 30 (3) (2009)
Xin Zhang, Ruibo Wu, Lingchun Song, Yuchun Lin, Menghai Lin, Zexing Cao, Wei Wu, Yirong Mo
Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. J. Comput. Chem. 30 (15) (2009)
John Frederick Beck, Yirong Mo
How resonance assists hydrogen bonding interactions: An energy decomposition analysis. J. Comput. Chem. 28 (1) (2007)
Lingchun Song, Yirong Mo, Qianer Zhang, Wei Wu
XMVB: A program for ab initio nonorthogonal valence bond computations. J. Comput. Chem. 26 (5) (2005)
Yirong Mo, Jiali Gao
Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water. J. Comput. Chem. 21 (16) (2000)
Taijin Zhou, Yirong Mo
General method for symmetry orbitals and tensors in electronic structure calculations. J. Comput. Chem. 20 (3) (1999)