Yirong Mo

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Jiali GaoShenzhen Bay Laboratory and University of MinnesotaVerified email at jialigao.org
Yuchun LinUniversity of California, BerkeleyVerified email at berkeley.edu
David DanovichInstitute of Chemistry, The Hebrew UniversityVerified email at mail.huji.ac.il
Sason ShaikProfessor of Chemistry, Institute of Chemistry, The Hebrew University of JerusalemVerified email at yfaat.ch.huji.ac.il
Judy I-Chia WuUniversity of HoustonVerified email at central.uh.edu
Zhenhua ChenXiamen UniversityVerified email at XMU.EDU.CN
Stephan SteinmannCNRS, Ecole Normale Supérieure de LyonVerified email at ens-lyon.fr
Liangyu GuanThe Johns Hopkins UniversityVerified email at jhu.edu
Ruibo Wu (巫瑞波)Sun Yat-sen UniversityVerified email at mail.sysu.edu.cn
Alessandro CembranAssistant Professor, University of Minnesota DuluthVerified email at d.umn.edu
Michael FamianoWestern Michigan UniversityVerified email at wmich.edu
Gellert MezeiWestern Michigan UniversityVerified email at wmich.edu
Aimin LiuLutcher Brown Distinguished Professor in BiochemistryVerified email at utsa.edu
Matthew D. WodrichSenior Scientist, Ecole Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
David M FergusonProfessor of Medicinal Chemistry University of MinnesotaVerified email at umn.edu

Yirong Mo

University of North Carolina at Greensboro

Verified email at uncg.edu - Homepage

Theoretical and Computational Chemistry


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Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach Y Mo, J Gao, SD Peyerimhoff The Journal of Chemical Physics 112 (13), 5530-5538, 2000	420	2000
Theoretical analysis of electronic delocalization Y Mo, SD Peyerimhoff The Journal of chemical physics 109 (5), 1687-1697, 1998	349	1998
Electrostatic stress in catalysis: structure and mechanism of the enzyme orotidine monophosphate decarboxylase N Wu, Y Mo, J Gao, EF Pai Proceedings of the National Academy of Sciences 97 (5), 2017-2022, 2000	304	2000
Block-localized wavefunction (BLW) method at the density functional theory (DFT) level Y Mo, L Song, Y Lin The Journal of Physical Chemistry A 111 (34), 8291-8301, 2007	285	2007
Magnetic evidence for the aromaticity and antiaromaticity of charged fluorenyl, indenyl, and cyclopentadienyl systems H Jiao, PR Schleyer, Y Mo, MA McAllister, TT Tidwell Journal of the American Chemical Society 119 (30), 7075-7083, 1997	281	1997
On the nature of the halogen bond C Wang, D Danovich, Y Mo, S Shaik Journal of chemical theory and computation 10 (9), 3726-3737, 2014	258	2014
XMVB: A program for ab initio nonorthogonal valence bond computations L Song, Y Mo, Q Zhang, W Wu Journal of computational chemistry 26 (5), 514-521, 2005	233	2005
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory Y Mo, P Bao, J Gao Physical Chemistry Chemical Physics 13 (15), 6760-6775, 2011	231	2011
Theoretical analysis of the rotational barrier of ethane Y Mo, J Gao Accounts of chemical research 40 (2), 113-119, 2007	219	2007
Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect Y Mo Nature chemistry 2 (8), 666-671, 2010	214	2010
The concept of protobranching and its many paradigm shifting implications for energy evaluations MD Wodrich, CS Wannere, Y Mo, PD Jarowski, KN Houk, PR Schleyer Chemistry–A European Journal 13 (27), 7731-7744, 2007	210	2007
The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory Y Mo, W Wu, L Song, M Lin, Q Zhang, J Gao Angewandte Chemie-International Edition 43 (15), 1986-1990, 2004	176	2004
Ab initio QM/MM simulations with a molecular orbital‐valence bond (MOVB) method: application to an S_N2 reaction in water Y Mo, J Gao Journal of Computational Chemistry 21 (16), 1458-1469, 2000	175	2000
An energetic measure of aromaticity and antiaromaticity based on the Pauling–Wheland resonance energies Y Mo, PR Schleyer Chemistry–A European Journal 12 (7), 2009-2020, 2006	166	2006
Cation− π interactions: An energy decomposition analysis and its implication in δ-opioid receptor− ligand binding Y Mo, G Subramanian, J Gao, DM Ferguson Journal of the American Chemical Society 124 (17), 4832-4837, 2002	153	2002
A Simple Electrostatic Model for Trisilylamine: Theoretical Examinations of the n→σ* Negative Hyperconjugation, p_π→d_π Bonding, and Stereoelectronic Interaction Y Mo, Y Zhang, J Gao Journal of the American Chemical Society 121 (24), 5737-5742, 1999	152	1999
An ab initio molecular orbital− valence bond (MOVB) method for simulating chemical reactions in solution Y Mo, J Gao The Journal of Physical Chemistry A 104 (13), 3012-3020, 2000	144	2000
Block-localized density functional theory (BLDFT), diabatic coupling, and their use in valence bond theory for representing reactive potential energy surfaces A Cembran, L Song, Y Mo, J Gao Journal of chemical theory and computation 5 (10), 2702-2716, 2009	130	2009
Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ... Journal of Computational Chemistry 40 (26), 2248-2283, 2019	128	2019
XMVB: An Ab Initio Nonorthogonal Valence Bond Program L Song, W Wu, Y Mo, Q Zhang Xiamen University, Xiamen, 2003	121	2003

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