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Journal of Computational Chemistry|July 27, 2025
Population Analysis From Variational Chemical Partition of Molecular Position SpaceBernard Silvi, M Esmaïl AlikhaniJournal of Computational Chemistry|July 27, 2025
Heterogeneous Autoxidation of VOCs Promotes Light-Scattering of Atmospheric Mineral Particle: A DFT StudyWeina Zhang, Zhichao Fan, Yao Zhou, et al.Journal of Computational Chemistry|July 10, 2025
A DFT-Based Protocol for Modeling the Structure and Reactivity of Gold(III) ComplexesLuana P P Cunha, Larissa P N M Pinto, Willian T G Novato, et al.Journal of Computational Chemistry|July 11, 2025
Anti-Symmetric Molecular Graph Learning Approach With Residual Adaptive Network Based Fuzzy Inference System for Lethal Dose Forecasting ProblemLinh Nguyen Thi My, Tham VoJournal of Computational Chemistry|July 14, 2025
MSCMLCIDTI: Drug-Target Interaction Prediction Based on Multiscale Feature Extraction and Deep Interactive Attention Fusion MechanismsJia Peng, Xiaoyu Liu, Yuxuan Liao, et al.Journal of Computational Chemistry|June 25, 2025
Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental-Theoretical Database for Identifying Poisonous and Explosive SubstancesDenis S Tikhonov, Mikhail A Kalinin, Alexander A Maryewski, et al.Journal of Computational Chemistry|June 25, 2025
When Simulations Meet Machine Learning: Redefining Molecular Docking for Protein-Glycosaminoglycan SystemsKrzysztof K BojarskiJournal of Computational Chemistry|June 30, 2025
LOPOSTER: A Cascading Postprocessor for LOBSTERYiXu Wang, Peter C Müller, David Hemker, et al.Journal of Computational Chemistry|September 18, 2025
Accelerating RESP Charge Calculation With Density FittingHuimin Zhang, Yingfeng ZhangJournal of Computational Chemistry|September 18, 2025
Exploring Lead-Free Ca3BiCl3-Based Perovskite Solar Cells: A Computational Comparison of Charge Transport Layers With DFT and SCAPS-1DBipul Chandra Biswas, Asadul Islam Shimul, Avijit Ghosh, et al.Pageof 595