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Journal of Computational Chemistry|September 18, 2026
Optimized M-SHAKE Constraint Implementations for GPU-Accelerated Molecular Dynamics: Balancing Precision and Performance Across ArchitecturesJaewoon Jung, Diego Ugarte La Torre, Chigusa Kobayashi, et al.Journal of Computational Chemistry|September 18, 2026
Polarizability of 79 Monatomic Cations In Vacuo: Periodic Trends and Correlations With Other Ion-Specific PropertiesWojciech Tomaszewski, Kajetan Nocuń, Tadeusz HofmanJournal of Computational Chemistry|September 30, 2026
PyOrbb-Automated Analyses of Orbital-Interaction MechanismsYuman Hordijk, Steven E Beutick, Xiaobo Sun, et al.Journal of Computational Chemistry|September 29, 2026
Application of the String Method to Determine the Ambimodal Nature of Transition States in Bifurcation ReactionsKeita Yamaki, Hayato Yamada, Daichi Okamoto, et al.Journal of Computational Chemistry|July 13, 2002
Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theoryThomas E Exner, Matthias Keil, Jürgen BrickmannJournal of Computational Chemistry|July 13, 2002
Theoretical study on the mechanism of the (3)CH(2) + NO(2) reactionJian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, et al.Journal of Computational Chemistry|July 13, 2002
Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperaturesTatyana Kuznetsova, Bjørn KvammeJournal of Computational Chemistry|October 9, 2002
Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyaninesMeng-Sheng Liao, Steve ScheinerJournal of Computational Chemistry|October 9, 2002
An improved OPLS-AA force field for carbohydratesD Kony, W Damm, S Stoll, et al.Journal of Computational Chemistry|October 9, 2002
A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solutionGrant D Smith, Oleg Borodin, Dmitry BedrovPageof 598