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Journal of Computational Chemistry|June 24, 2003
An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density functionNathaniel O J Malcolm, Paul L A PopelierJournal of Computational Chemistry|June 27, 2003
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYPJason D Thompson, Christopher J Cramer, Donald G TruhlarJournal of Computational Chemistry|June 27, 2003
A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadieneMarco Garavelli, Fabrizio Ruggeri, Francois Ogliaro, et al.Journal of Computational Chemistry|April 1, 2003
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approachAxel Koslowski, Michael E Beck, Walter ThielJournal of Computational Chemistry|April 1, 2003
Prediction of protein secondary structure content by artificial neural networkYu-Dong Cai, Xiao-Jun Liu, Kuo-Chen ChouJournal of Computational Chemistry|April 1, 2003
Mechanistic insights into oxidosqualene cyclizations through homology modelingTanja Schulz-Gasch, Martin StahlJournal of Computational Chemistry|April 1, 2003
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraintsThom Vreven, Keiji Morokuma, Odön Farkas, et al.Journal of Computational Chemistry|November 17, 2021
Efficient prediction for high precision CO-N2 potential energy surface by stacking ensemble DNNShanshan Xu, You Li, Donghan Wang, et al.Journal of Computational Chemistry|November 22, 2018
GARLEEK: Adding an extra flavor to ONIOMJaime Rodríguez-Guerra Pedregal, Ignacio Funes-Ardoiz, Giuseppe Sciortino, et al.Pageof 598