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Journal of Computational Chemistry|October 17, 2026
Low-Attosecond Resolution Electronic and Nuclear Dynamics: How Helical Electron Motion Drives Chiral AsymmetryTianlv Xu, Jiawen Kong, Jingqin Tu, et al.Journal of Computational Chemistry|September 22, 2026
In Silico Design of Amino Acid-Functionalized Materials for the Capture of NeonicotinoidsJoana R C Santos, Paulo E Abreu, Jorge M C MarquesJournal of Computational Chemistry|October 3, 2026
Simulating Infrared Spectra of Matrix Isolation Experiments: What Works Best?Matthew H V Graneri, Dino Spagnoli, Duncan A Wild, et al.Journal of Computational Chemistry|October 3, 2026
Molecular-Environment Feedback Improves Superposition-of-Atomic-Potential SCF GuessesYukun Han, Yuhang Deng, Qinyu Zhang, et al.Journal of Computational Chemistry|October 22, 2026
POMs-GibbsNet: A Deep Neural Network for the Prediction of Thermodynamic Parameters of PolyoxometalatesJordi Buils, Carles Bo, David BalcellsJournal of Computational Chemistry|October 20, 2026
Machine-Learning Surrogate Modeling of DFT-Calculated Binding Energies for Ionic Liquid Ion-PairsAbu Taqui Md Tahsin, Paul Trusov, Rafid Bendimerad, et al.Journal of Computational Chemistry|October 22, 2026
Homoleptic Noble Gas Complexes of Rhombic Be2X2 Clusters: Stability and Nature of the Ng⋯Be InteractionYu-Qian Liu, Sairathna Choppella, Mahesh Kumar Ravva, et al.Journal of Computational Chemistry|October 29, 2026
Assessing Structural, Thermal, and Mechanical Properties of Zirconium-Based Metal-Organic Frameworks via DFTB3/3OB MD Simulations: A Benchmark Beyond UiO FrameworksArmin Penz, Thomas S HoferJournal of Computational Chemistry|November 2, 2026
Physics-Based AI-Augmented Workflows Discovering Candidate Graphene Quantum Dot Near-Infrared ChromophoresNaga Mani Gajula, Muhammad Hammad Ali, Md Masud Rana, et al.Journal of Computational Chemistry|November 3, 2026
LTVAE: Hybrid LSTM-Transformer VAE Architecture for Molecular SMILES RepresentationMd Halim Mondol, Qingshan Wei, Edgar LobatonPageof 598