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Journal of Computational Chemistry|January 12, 2020
Anisotropic charge carrier transport of optoelectronic functional selenium-containing organic semiconductor materialsDaoyuan Zheng, Yurong Guo, Mingxing Zhang, et al.Journal of Computational Chemistry|January 8, 2020
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomeraseMarion Devillers, Jean-Philip Piquemal, Laurent Salmon, et al.Journal of Computational Chemistry|February 4, 2020
Importance of model size in quantum mechanical studies of DNA intercalationDrew P Harding, Laura J Kingsley, Glen Spraggon, et al.Journal of Computational Chemistry|February 5, 2019
Remarkable shifts of Csp2 -H and O-H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydesNguyen Tien Trung, Pham Ngoc Khanh, Alfredo J Palace Carvalho, et al.Journal of Computational Chemistry|January 8, 2019
Parallelized Natural Extension Reference Frame: Parallelized Conversion from Internal to Cartesian CoordinatesMohammed AlQuraishiJournal of Computational Chemistry|December 6, 2018
Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theoryAyush K Narsaria, Jordi Poater, Célia Fonseca Guerra, et al.Journal of Computational Chemistry|December 27, 2018
How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrateŁukasz Szeleszczuk, Dariusz M Pisklak, Monika Zielińska-PisklakJournal of Computational Chemistry|December 28, 2018
A semiclassical initial-value representation for quantum propagator and boltzmann operatorYun-An Yan, Jian Liu, Jiushu ShaoJournal of Computational Chemistry|December 30, 2018
Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctionsChristopher Robertson, Jesús González-Vázquez, Ines Corral, et al.Journal of Computational Chemistry|December 15, 2019
State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximationsUğur Bozkaya, Emine Soydaş, Bahar FilizPageof 598