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Journal of Computational Chemistry|June 25, 2020
Conformers of dehydrogenated glycine isomersErik M Orján, András B Nacsa, Gábor CzakóJournal of Computational Chemistry|January 12, 2005
A new analytical method for computing solvent-accessible surface area of macromolecules and its gradientsShura Hayryan, Chin-Kun Hu, Jaroslav Skrivánek, et al.Journal of Computational Chemistry|March 2, 2005
Magic number silicon dioxide-based clusters: laser ablation-mass spectrometric and density functional theory studiesQingyu Kong, Li Zhao, Wenning Wang, et al.Journal of Computational Chemistry|May 13, 2004
Putting error bars on the ab initio theoretical estimates of the magnetic coupling constants: the parent compounds of superconducting cuprates as a case studyD Muñoz, C de Graaf, F IllasJournal of Computational Chemistry|May 13, 2004
An algorithm for computing nucleic acid base-pairing probabilities including pseudoknotsRobert M Dirks, Niles A PierceJournal of Computational Chemistry|May 13, 2004
Cluster distance geometry of polypeptide chainsGordon M CrippenJournal of Computational Chemistry|April 7, 2005
Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitalsAlessandro Genoni, Arianna Fornili, Maurizio SironiJournal of Computational Chemistry|April 7, 2005
Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxidesJia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, et al.Journal of Computational Chemistry|December 8, 2004
MoCalc: a new graphical user interface for molecular calculationsDaniela Bertolini Depizzol, Marcia Helena Moreira Paiva, Thiago Oliveira Dos Santos, et al.Journal of Computational Chemistry|May 11, 2006
Electric field-derived point charges to mimic the electrostatics in molecular crystalsAndrew E Whitten, Joshua J McKinnon, Mark A SpackmanPageof 594