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Journal of Computational Chemistry|June 27, 2025
Conformational Changes and Free Energy Landscape of the Unbinding of External Aldimine at the Active Site of Ornithine Decarboxylase in Aqueous MediumShreya Rastogi, Amalendu ChandraJournal of Computational Chemistry|March 18, 2025
X2-PEC: A Neural Network Model Based on Atomic Pair Energy CorrectionsMinghong Jiang, Zhanfeng Wang, Yicheng Chen, et al.Journal of Computational Chemistry|April 19, 2025
The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model SystemsHolden Paz, Silvan Beck, Richmond Lee, et al.Journal of Computational Chemistry|April 18, 2025
Through-Space/Through-Bond Energy Decomposition Analysis Clarifies the Mechanism of Transition Mutation in DNA Containing O6-Methylguanine LesionMariia V Ivonina, Yuuichi Orimoto, Yuriko AokiJournal of Computational Chemistry|April 19, 2025
Giant Dipole Moments: Remarkable Effects Mono-, Di-, and Tri- Hydrated 5,6-Diaminobenzene-1,2,3,4-TetracarbonnitrileKatherine Stanley, R Houston Givhan, Justin M Turney, et al.Journal of Computational Chemistry|April 24, 2025
Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static RadiiLukas Wittmann, Miquel Garcia-Ratés, Christoph RiplingerJournal of Computational Chemistry|April 11, 2025
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction OrbitalsTatsuhiro Nakanishi, Takuro Tsutsumi, Yuriko Ono, et al.Journal of Computational Chemistry|April 8, 2025
The Relation Between the Excited Electronic States of Acene Radical Cations and Neutrals-A Computational AnalysisAnna M Weidlich, Andreas DreuwJournal of Computational Chemistry|June 12, 2023
An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfacesUmar Lucio Rezende, Leonardo A De Souza, Jadson C BelchiorJournal of Computational Chemistry|February 24, 2026
Photophysical Properties of a Mn(I) Tricarbonyl PhotoCORM With 8-Aminoquinoline Ligand: Insights From TheoryDaniele Belletto, Domenico Pisano, Ahmed M Mansour, et al.Pageof 598