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Journal of Computational Chemistry|April 3, 2026
Modulating Carbon Dioxide Hydrate With Ammonium and Phosphonium-Based Deep Eutectic Solvent: A Molecular Dynamics Study of Cage-Specific Dissociation MechanismAbhilasha P Shastri, Mazharuddin A Quazi, Shrikant S Mete, et al.Journal of Computational Chemistry|April 8, 2026
Spectroscopic Investigation of Thioacrolein by Variational and Perturbational ApproachesGuntram RauhutJournal of Computational Chemistry|April 4, 2026
A Theoretical Investigation of Substituent Effects on the Electronic Spectra of Antimony(III) CorrolatesFeng Li, Yun-Rui Lv, Mian-Ying Huang, et al.Journal of Computational Chemistry|April 24, 2026
Statistical Protein-Protein Interaction Analysis of HER2-Pertuzumab Complex by the Fragment Molecular Orbital MethodYusuke Enomoto, Yoshiharu Mori, Kaori Fukuzawa, et al.Journal of Computational Chemistry|April 13, 2026
Efficient Machine Learning Prediction of Solvent-Dependent 1 H $$ {}^1\mathrm{H} $$ NMR Chemical Shifts in Zinc ComplexesJyothika R Pillay, Michael Ringleb, Alexander Croy, et al.Journal of Computational Chemistry|May 25, 2026
Computational Design of Zinc Single-Atom Catalysts in Lantern Organic FrameworkLam H Nguyen, Thanh N TruongJournal of Computational Chemistry|April 25, 2026
Characterization and Computational Engineering of Structural Elements Controlling Gas Permeability in PIP2;1 AquaporinsAhmad Raeisi Najafi, Paween Mahinthichaichan, Fraser J Moss, et al.Journal of Computational Chemistry|May 13, 2004
Macrocyclic vs. dendrimeric effect. A DFT studyDelia Soto-Castro, Patricia GuadarramaJournal of Computational Chemistry|June 6, 2015
Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular dockingJunichi Higo, Bhaskar Dasgupta, Tadaaki Mashimo, et al.Journal of Computational Chemistry|May 22, 2026
A Virtual Model for Describing Organophosphorus Reactivity: Validation and Application to Virtual Molecule-Assisted OptimizationTakayuki Furukawa, Ren Yamada, Satoshi Maeda, et al.Pageof 598