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Journal of Computational Chemistry|October 3, 2025
Navigating Homogeneous Graph Paths Through Amyloidogenic and Non-Amyloidogenic HexapeptidesLászló Keresztes, Evelin Szögi, Bálint Varga, et al.Journal of Computational Chemistry|October 3, 2025
Rationalizing the DCD Model in Transition Metal Carbonyls: A Conceptual Density Functional Theory AnalysisShanti Gopal Patra, Chhanda Paul, Nirmal Dutta, et al.Journal of Computational Chemistry|September 27, 2025
Quantification of Reaction Barriers Under Diffusion Controlled ConditionsMartin M Maehr, Radu A Talmazan, Maren PodewitzJournal of Computational Chemistry|October 22, 2019
Local conformational dynamics regulating transport properties of a Cl- /H+ antiporterZhi Wang, Jessica M J Swanson, Gregory A VothJournal of Computational Chemistry|August 19, 2016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamerStuart J Davie, Nicodemo Di Pasquale, Paul L A PopelierJournal of Computational Chemistry|April 24, 2020
How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries?Jun Wang, Bo DurbeejJournal of Computational Chemistry|April 24, 2020
Mechanistic details of metal-free cyclization reaction of organophosphorus oxide with alkynes mediated by 2,6-lutidine and Tf2 OJiamei Tian, Haiyan Yuan, Jingping ZhangJournal of Computational Chemistry|September 25, 2025
Origin-Dependence of Dipole Moments of Charged Proteins: Theoretical Foundations and Implications, RevisitedIslam K Matar, Chérif F MattaJournal of Computational Chemistry|September 20, 2025
Stability and Reactivity of TiO 2 n $$ {\left({\mathrm{TiO}}_2\right)}_n $$ , n = 1-10, Clusters and Their Interactions With CO 2 $$ {\mathrm{CO}}_2 $$Letícia Carolaine Silva Faria, Letícia Marques de Souza Vetrano de Queiroz, Murielly Fernanda Ribeiro Bihain, et al.Journal of Computational Chemistry|September 11, 2025
Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear-Electronic Orbital DFT and Energy Decomposition AnalysisRaza Ullah Khan, Ralf Tonner-ZechPageof 593