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Journal of Chemical Theory and Computation|November 20, 2025
Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular OrbitalsFeng Long Gu, Daoling Peng, Liang Peng, et al.Journal of Chemical Theory and Computation|April 13, 2022
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling CalculationsLiang Peng, Daoling Peng, Feng Long Gu, 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 Organic Chemistry|November 19, 2013
Theoretical study on the mechanism of stereoselective synthesis of oxazolidinonesAbing Duan, Liang Peng, Daoling 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.Physical Chemistry Chemical Physics : PCCP|August 15, 2013
Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitalsLiang Peng, Feng Long Gu, Weitao YangJournal 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.RSC Advances|May 6, 2022
A nonlinear optical switch induced by an external electric field: inorganic alkaline-earth alkalideBo Li, Daoling Peng, Feng Long Gu, et al.Physical Chemistry Chemical Physics : PCCP|May 12, 2018
Study on the mechanism of platinum(ii)-catalyzed asymmetric ring-opening addition of oxabicyclic alkenes with arylboronic acidsSipeng Lin, Chao Xu, Daoling Peng, et al.Physical Chemistry Chemical Physics : PCCP|October 10, 2017
A DFT study on the mechanism of photoselective catalytic reduction of 4-bromobenzaldehyde in different solvents employing an OH-defected TiO<sub>2</sub> cluster modelHanlin Gan, Liang Peng, Feng Long GuPageof 180