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Journal of Chemical Theory and Computation|October 24, 2025
A Scoring Function for Monolayer-Protected Gold Nanoparticles Capable of Recognizing Small Organic Molecules in SolutionJoseph Wallace, Laura Riccardi, Fabrizio Mancin, et al.Journal of Chemical Theory and Computation|October 25, 2025
Sequence-Dependent Conformational Landscapes of Intrinsically Disordered Proteins Reveal Asymmetric Chain CompactionCong Wang, Bin ZhangJournal of Chemical Theory and Computation|October 21, 2025
Assessment of Strong-Correlation Corrected Range-Separated Local Hybrid Functionals for Metalloenzyme ReactionsAndrew M M Kai, Tiffany T Nguyen, Robin GrotjahnJournal of Chemical Theory and Computation|October 23, 2025
Defect-Driven Polaron Localization in π-Conjugated Systems: The Role of Spatial Correlation and Coulomb BindingAbhradeep Sarkar, Amiya Paul, Raja GhoshJournal of Chemical Theory and Computation|October 23, 2025
Assessing Computational Strategies for the Evaluation of Antibody Binding AffinitiesIda Autiero, Damiano Buratto, Fengyi Guo, et al.Journal of Chemical Theory and Computation|October 23, 2025
Elastic Properties of Defective 2D Polymers from Regression Driven Coarse-GrainingDavid Bodesheim, Alexander Croy, Gianaurelio CunibertiJournal of Chemical Theory and Computation|October 6, 2025
Equation-of-Motion Coupled-Cluster Variants in Combination with Perturbative Triples Corrections in Strong Magnetic FieldsMarios-Petros Kitsaras, Florian Hampe, Lena Reimund, et al.Journal of Chemical Theory and Computation|October 20, 2025
FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase EquilibriaRay Yang, Junchi Chen, Douglas Thibodeaux, et al.Journal of Chemical Theory and Computation|October 18, 2025
Manifold Kernelization of Molecular Surface to Encode Quantum Information of Electronic Attributes for Machine LearningTonglei Li, Venkata S Chelagamsetty, Nicolas J Huls, et al.Journal of Chemical Theory and Computation|October 19, 2025
Nonparametric Determination of the Committor in Multimolecular SystemsLair F Trugilho, Stefan Auer, Leandro G Rizzi, et al.Pageof 1,140