Yirong Mo - researchr alias

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Viewing Publication 1 - 18 from 18

2024

Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepsideGovindan Subramanian, Kanika Manchanda, Yirong Mo, Rohit Y. Sathe, Prasad V. Bharatam. jcc, 45(28):2409-2423, October 2024. [doi]

Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFsKyle I. Williamson, Daniel J. C. Herr, Yirong Mo. jcc, 45(25, September):2119-2127, 2024. [doi]

2023

The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-π interactionsDan Fan, Juan Du, Jingshuang Dang, Changwei Wang, Yirong Mo. jcc, 44(3):138-148, January 2023. [doi]

2019

Astrophysical Sites that Can Produce Enantiomeric Amino AcidsMichael Famiano, Richard Boyd, Toshitaka Kajino, Takashi Onaka, Yirong Mo. symmetry, 11(1):23, 2019. [doi]

EditorialYirong Mo, Wei Wu, Zexing Cao. jcc, 40(9):965, 2019. [doi]

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactionsChangwei Wang, David Danovich, Sason Shaik, Wei Wu, Yirong Mo. jcc, 40(9):1015-1022, 2019. [doi]

Performance of the VBSCF method for pericyclic and π bond shift reactionsHuaiyu Zhang, Chen Zhou, Yirong Mo, Wei Wu. jcc, 40(10):1123-1129, 2019. [doi]

2018

Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature?Changwei Wang, Yuzhuang Fu, Lina Zhang, David Danovich, Sason Shaik, Yirong Mo. jcc, 39(9):481-487, 2018. [doi]

2016

#Changwei Wang, Liangyu Guan, David Danovich, Sason Shaik, Yirong Mo. jcc, 37(1):34-45, 2016. [doi]

Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD)Xin Zhang, Yuan Zhao, Honggao Yan, Zexing Cao, Yirong Mo. jcc, 37(13):1163-1174, 2016. [doi]

2012

Reply to comment on the paper "An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory"Wei Wu, Yirong Mo. jcc, 33(8):914-915, 2012. [doi]

2009

An efficient algorithm for energy gradients and orbital optimization in valence bond theoryLingchun Song, Jinshuai Song, Yirong Mo, Wei Wu. jcc, 30(3):399-406, 2009. [doi]

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesteraseXin Zhang, Ruibo Wu, Lingchun Song, Yuchun Lin, Menghai Lin, Zexing Cao, Wei Wu, Yirong Mo. jcc, 30(15):2388-2401, 2009. [doi]

2007

How resonance assists hydrogen bonding interactions: An energy decomposition analysisJohn Frederick Beck, Yirong Mo. jcc, 28(1):455-466, 2007. [doi]

2005

XMVB: A program for ab initio nonorthogonal valence bond computationsLingchun Song, Yirong Mo, Qianer Zhang, Wei Wu. jcc, 26(5):514-521, 2005. [doi]

2000

Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in waterYirong Mo, Jiali Gao. jcc, 21(16):1458-1469, 2000. [doi]

1999

General method for symmetry orbitals and tensors in electronic structure calculationsTaijin Zhou, Yirong Mo. jcc, 20(3):305-321, 1999. [doi]

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