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The Journal of Chemical Physics|April 2, 2008
Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approachXiancheng Zeng, Hao Hu, Xiangqian Hu, et al.The Journal of Chemical Physics|March 26, 2008
Size extensivity of the direct optimized effective potential methodTim Heaton-Burgess, Aron J Cohen, Weitao Yang, et al.Journal of the American Chemical Society|July 22, 2004
Elastic properties of single amylose chains in water: a quantum mechanical and AFM studyZhenyu Lu, Wieslaw Nowak, Gwangrog Lee, et al.Journal of Chemical Theory and Computation|August 15, 2017
Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular OrbitalsDaoling Peng, Shaopeng Li, Liang Peng, et al.The Journal of Chemical Physics|November 30, 2006
Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlationBenoît Champagne, Felipe A Bulat, Weitao Yang, et al.Journal of Chemical Theory and Computation|November 19, 2015
Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular OrbitalsShaopeng Li, Linping Hu, Liang Peng, et al.The Journal of Chemical Physics|December 9, 2021
Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surfaceShichen Lin, Daoling Peng, Weitao Yang, et al.The Journal of Chemical Physics|December 3, 2008
Delocalization errors in density functionals and implications for main-group thermochemistryErin R Johnson, Paula Mori-Sánchez, Aron J Cohen, et al.Journal of Chemical Theory and Computation|November 8, 2018
Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferaseManas Mondal, Ying Yang, Lijiang Yang, et al.Journal of the American Chemical Society|July 20, 2006
Direct detection of the formation of V-amylose helix by single molecule force spectroscopyQingmin Zhang, Zhenyu Lu, Hao Hu, et al.Pageof 93