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Journal of Computational Chemistry|April 18, 2009
The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformationsYin Wei, Bandaru Sateesh, Boris Maryasin, et al.Journal of Computational Chemistry|April 18, 2009
Roles of K151 and D180 in L-2-haloacid dehalogenase from Pseudomonas sp. YL: analysis by molecular dynamics and ab initio fragment molecular orbital calculationsTakashi Nakamura, Azusa Yamaguchi, Hirotaka Kondo, et al.Journal of Computational Chemistry|September 27, 2022
Modeling pyranose ring pucker in carbohydrates using machine learning and semi-empirical quantum chemical methodsLinghan Kong, Richard A BryceJournal of Computational Chemistry|September 27, 2022
Density functional theory studies on molecular geometry, spectroscopy, HOMO-LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acidVineet Kumar Choudhary, Kanika Mandhan, Dibyajit Dash, et al.Journal of Computational Chemistry|December 27, 2021
Tuning the quasi-harmonic treatment of crystalline ionic liquids within the density functional theoryCtirad ČervinkaJournal of Computational Chemistry|September 21, 2022
On the origin of photodynamic activity of hypericin and its iodine-containing derivativesBruna Clara De Simone, Gloria Mazzone, Marirosa Toscano, et al.Journal of Computational Chemistry|September 21, 2022
On closed-shell interactions between heavy main-group elementsLars KlooJournal of Computational Chemistry|November 28, 2023
Ab initio studies of counterion effects in molecular quantum-dot cellular automataNishattasnim Liza, Daniel J Coe, Yuhui Lu, et al.Journal of Computational Chemistry|November 27, 2023
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic modelsSudarshan Vijay, Hendrik H Heenen, Aayush R Singh, et al.Journal of Computational Chemistry|November 24, 2023
Generalized Foldy-Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component HamiltoniansNobuki Inoue, Yoshihiro Watanabe, Haruyuki NakanoPageof 598