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Journal of Computational Chemistry|September 12, 2026
Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid PhotoswitchesElias Harrer, Carolin Müller, Dirk ZahnJournal of Computational Chemistry|September 14, 2026
A Graph-Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel MoleculesYao Fu, Martin Stroet, Megan L O'MaraJournal of Computational Chemistry|September 30, 2026
CAML-RNA: Commutative Algebra Machine Learning for RNA-Ligand Binding Affinity PredictionStalin Arulsamy, Yashwanth Krishna, Rajesh Kumar, et al.Journal of Computational Chemistry|September 28, 2026
Linearly Expanded Azulenes in the S 0 , T 1 , and Qu 1 States: A Unified View of Electronic Structure and AromaticityPallavi Sarkar, Itay Almog, Renana Gershoni-PoranneJournal of Computational Chemistry|September 22, 2026
Partial Atomic Charges, Dipole Moments and Electrostatic PotentialsJorge Vega Martín, Daniel G Trabada, Diego Soler-Polo, et al.Journal of Computational Chemistry|September 22, 2026
Time-Dependent Voronoi Analysis of Amino Acid Side-Chain Packing in SimulationsSofiya B Bettencourt, Wonmuk HwangJournal of Computational Chemistry|October 20, 2026
Improved GAFF Force Field for Fused Ring Non-Fullerene Acceptors With 1,1-Dicyanomethylene-3-Indanone Based End GroupsKonstantinos Kordos, Dimitrios G PapageorgiouJournal of Computational Chemistry|October 24, 2026
On the First-Order Correction for One-Body Properties in Uncontracted Multireference Perturbation Theory FrameworkGeorgii A Akimov, Ilya O GlebovJournal of Computational Chemistry|October 27, 2026
Combined Topological and Kinetic Approach to Modeling Fullerene FormationYegor M Kedalo, Yulia G Polynskaya, Alexander S Sinitsa, et al.Journal of Computational Chemistry|October 27, 2026
vibe-qc: An Open-Source, General-Purpose Electronic-Structure Code for Molecules and Solids Developed With Generative AIMichael F PeintingerPageof 598