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2020 – today
- 2024
[j18]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): 2119-2127 (2024)- [j17]Govindan Subramanian, Kanika Manchanda, Yirong Mo, Rohit Y. Sathe, Prasad V. Bharatam:
Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside. J. Comput. Chem. 45(28): 2409-2423 (2024) - 2023
- [j16]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): 138-148 (2023)
2010 – 2019
- 2019
- [j15]Yirong Mo, Wei Wu, Zexing Cao:
Editorial. J. Comput. Chem. 40(9): 965 (2019) - [j14]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): 1015-1022 (2019) - [j13]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): 1123-1129 (2019) - [j12]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): 2248-2283 (2019) - [j11]Michael Famiano, Richard Boyd, Toshitaka Kajino, Takashi Onaka, Yirong Mo:
Astrophysical Sites that Can Produce Enantiomeric Amino Acids. Symmetry 11(1): 23 (2019) - 2018
- [j10]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): 481-487 (2018) - 2016
- [j9]Changwei Wang, Liangyu Guan, David Danovich, Sason Shaik, Yirong Mo:
The origins of the directionality of noncovalent intermolecular interactions#. J. Comput. Chem. 37(1): 34-45 (2016) - [j8]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): 1163-1174 (2016) - 2012
- [j7]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): 914-915 (2012)
2000 – 2009
- 2009
- [j6]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): 399-406 (2009) - [j5]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): 2388-2401 (2009) - 2007
- [j4]John Frederick Beck, Yirong Mo:
How resonance assists hydrogen bonding interactions: An energy decomposition analysis. J. Comput. Chem. 28(1): 455-466 (2007) - 2005
- [j3]Lingchun Song, Yirong Mo, Qianer Zhang, Wei Wu:
XMVB: A program for ab initio nonorthogonal valence bond computations. J. Comput. Chem. 26(5): 514-521 (2005) - 2000
- [j2]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): 1458-1469 (2000)
1990 – 1999
- 1999
- [j1]Taijin Zhou, Yirong Mo:
General method for symmetry orbitals and tensors in electronic structure calculations. J. Comput. Chem. 20(3): 305-321 (1999)
Coauthor Index
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