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Journal of Computational Chemistry|July 9, 2015
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUSNoah S Bieler, Philippe H HünenbergerJournal of Computational Chemistry|July 16, 2015
Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystalsSergey Kazachenko, Mark Giovinazzo, Kyle Wm Hall, et al.Journal of Computational Chemistry|July 15, 2015
Effect of methylation on relative energies of tautomers and on the intramolecular proton transfer barriers of protonated nitrosamine: A MR-CISD studyRailton Barbosa de Andrade, Ezequiel Fragoso Vieira Leitão, Miguel Angelo Fonseca de Souza, et al.Journal of Computational Chemistry|April 23, 2015
Interaction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principlesSadanandam Namsani, Nisanth N Nair, Jayant K SinghJournal of Computational Chemistry|August 12, 2016
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis setD Paschoal, C Fonseca Guerra, M A L de Oliveira, et al.Journal of Computational Chemistry|September 4, 2025
Adsorption of Most Common Drug Residues From Hospital Wastewater on Vermiculite Exchanged With Magnesium: A DFT StudyJean Wilfried Hounfodji, Wilfried G Kanhounnon, Gaston Kpotin, et al.Journal of Computational Chemistry|September 4, 2025
PlasmoDocking: A User-Friendly Open-Source Web Tool for Virtual Screening Targeting Plasmodium falciparum EnzymesFernando Loza Guariero, Eduardo Pantoja de Macedo, Elise Bittencourt de Laia, et al.Journal of Computational Chemistry|August 3, 2016
Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001)A Daniel Boese, Joachim SauerJournal of Computational Chemistry|August 5, 2016
Mechanistic insight on (E)-methyl 3-(2-aminophenyl)acrylate cyclization reaction by multicatalysis of solvent and substrateJiahui Liu, Yiying Zheng, Ying Liu, et al.Journal of Computational Chemistry|June 19, 2015
Efficient global optimization of reactive force-field parametersMark Dittner, Julian Müller, Hasan Metin Aktulga, et al.Pageof 593