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Journal of Computational Chemistry|April 22, 2006
Half-numerical evaluation of pseudopotential integralsRoberto Flores-Moreno, Rodrigo J Alvarez-Mendez, Alberto Vela, et al.Journal of Computational Chemistry|May 13, 2006
Ratio control variate method for efficiently determining high-dimensional model representationsGenyuan Li, Herschel RabitzJournal of Computational Chemistry|May 13, 2006
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and IGerd B Rocha, Ricardo O Freire, Alfredo M Simas, et al.Journal of Computational Chemistry|May 13, 2006
Anion substitution in zinc chalcogenidesKarl Jug, Viatcheslav A TikhomirovJournal of Computational Chemistry|January 16, 2023
Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillatorsPrasanta Bandyopadhyay, Mainak SadhukhanJournal of Computational Chemistry|December 27, 2022
Bonding in the high spin lithium clusters: Non-nuclear attractors play a crucial roleSara Sadat Karachi, Kiamars EskandariJournal of Computational Chemistry|December 30, 2022
Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles studyYenamareddy Bhargav Kumar, Anwesh Pandey, Nandan Kumar, et al.Journal of Computational Chemistry|December 31, 2022
Discriminating and understanding molecular crystal polymorphismBozhu Chen, Xin XuJournal of Computational Chemistry|December 21, 2022
Automated handling of complex chemical structures in Z-matrix coordinates-The chemcoord libraryOskar Weser, Björn Hein-Janke, Ricardo A MataJournal of Computational Chemistry|December 12, 2022
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculationsGustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, et al.Pageof 598