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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.Journal of Computational Chemistry|June 14, 2025
Virtual Bonding Enhanced Graph Self-Supervised Learning for Molecular Property PredictionYongna Yuan, Zitian Lu, Yuhan LiJournal of Computational Chemistry|February 20, 2024
Potential energy surfaces and dynamic properties via ab initio composite and density functional approachesPrajay Patel, Joseph Chung, Max Aksel Bowman, et al.Journal of Computational Chemistry|February 15, 2024
Reinforcement learning for in silico determination of adsorbate-substrate structuresMaicon Pierre Lourenço, Jiří Hostaš, Colin Bellinger, et al.Pageof 598