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Journal of Computational Chemistry|April 20, 2026
Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE StudyJuda Baikété, Alhadji Malloum, Jeanet ConradieJournal of Computational Chemistry|April 2, 2026
Tackling Orientational Isomerism in Metal-Organic Frameworks Comprising Low-Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network PotentialBenedikt E Hörfarter, Stefan Seiwald, Clemens Hofstötter, et al.Journal of Computational Chemistry|April 16, 2024
Modifying electronic and optical properties of violet phosphorus through variable fluorine coverageSuen Wang, Xiaoyu Liu, Yang Zhang, et al.Journal of Computational Chemistry|April 18, 2024
"On-the-fly" : How to reliably and automatically characterize and construct potential energy surfacesMahdi Aarabi, Ankit Pandey, Bill PoirierJournal of Computational Chemistry|May 10, 2024
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 systemHannah M Baumann, David L MobleyJournal of Computational Chemistry|May 13, 2024
Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantitiesAurélien Moncomble, Jean-Paul CornardJournal of Computational Chemistry|April 24, 2024
Neural graph distance embedding for molecular geometry generationJohannes T MargrafJournal of Computational Chemistry|April 26, 2024
Machine learning for accuracy in density functional approximationsJohannes VossJournal of Computational Chemistry|April 30, 2024
Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionalsYuya Nakajima, Takuto Ohmura, Junji SeinoJournal of Computational Chemistry|May 2, 2024
Systematic improvement of empirical energy functions in the era of machine learningMike Devereux, Eric D Boittier, Markus MeuwlyPageof 598