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Journal of Computational Chemistry|October 1, 2026
Thermodynamic Mapping of C5-Substituent Autoxidation Pathways in 1,5-Dimethylcytosine: A Quantum Chemical StudyVasilii Korotenko, Hendrik ZipseJournal of Computational Chemistry|September 30, 2026
Charge-Derived Polarization Fingerprints from Charge-Aware Molecular Dynamics: A Descriptor Framework for BaTiO 3Junais Habeeb MokkathJournal of Computational Chemistry|October 20, 2026
Representation, Transferability, and Trustworthy Uncertainty in Machine-Learning Prediction of the HOMO-LUMO Gap of Transition-Metal ComplexesAli A Khairbek, Abdullah Yahya Abdullah Alzahrani, Sana Ben Moussa, et al.Journal of Computational Chemistry|October 29, 2026
Relativistic Effects on Bond Critical Points and Basin Population on Heavy-Atom-Containing Molecules With the Modified Dirac EquationAndy D Zapata-Escobar, Alejandro F MaldonadoJournal of Computational Chemistry|November 3, 2026
Reduced-Dimensional Reaction-Space Analysis of a Trispericyclic Reaction by ReSPerTakuro Tsutsumi, Akifumi Fujita, Yuriko Ono, et al.Journal of Computational Chemistry|November 3, 2026
Theoretical Investigation of Ethane-to-Aromatics Conversion Over [GaH2]-ZSM-5João V F Costa, Thiago M Mizumoto, Lenin J Díaz Soto, et al.Journal of Computational Chemistry|November 6, 2026
Carbyne-Terminated Carbon-Flanked Noble-Gas Cations: Stability and Asymmetric C-Ng-C Bonding (NgHe-Rn)Leonardo S Reyes-Fernández, Esteban Flores-Gutiérrez, Esteban Marambio, et al.Journal of Computational Chemistry|September 20, 2022
Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn - , Inn Si- , and Inn Ge- (n = 3-16)Kai Wang, Lin Miao, Zezhao Jia, et al.Journal of Computational Chemistry|September 22, 2022
A coarse-grained approach to NMR-data-assisted modeling of protein structuresEmilia A Lubecka, Adam LiwoJournal of Computational Chemistry|September 22, 2022
A computational approach for modeling electronic circular dichroism of solvated chromophoresMarta Monti, Mauro Stener, Massimiliano AschiPageof 598