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Journal of Chemical Theory and Computation|June 20, 2025
Transfer Learning for Predictive Molecular Simulations: Data-Efficient Potential Energy Surfaces at CCSD(T) AccuracySilvan Käser, Jeremy O Richardson, Markus MeuwlyJournal of Chemical Theory and Computation|June 20, 2025
Ab Initio Valence Bond Theory for Strongly Correlated SystemsChen Zhou, Xun Wu, Fuming Ying, et al.Journal of Chemical Theory and Computation|February 17, 2025
Multiscale Simulations of Membrane Adhesion Mediated by CD47-SIRPα ComplexesRuihan Hou, Shuanglong Ren, Rong Wang, et al.Journal of Chemical Theory and Computation|February 17, 2025
Integrating Machine Learning and Quantum Circuits for Proton Affinity PredictionsHongni Jin, Kenneth M MerzJournal of Chemical Theory and Computation|February 14, 2025
MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics SimulationsShreya Gupta, Ethan F Bull-Vulpe, Henry Agnew, et al.Journal of Chemical Theory and Computation|December 18, 2024
Continuum-Particle Coupling for Polymer SimulationsSaeed Norouzi, Rachel Furge, Hossein Eslami, et al.Journal of Chemical Theory and Computation|December 18, 2024
Exploring New Algorithms for Molecular Vibrational Spectroscopy Using Physics-Informed Program SynthesisKyle Acheson, Scott HabershonJournal of Chemical Theory and Computation|December 23, 2024
Robust Automated Truncation Point Selection for Molecular SimulationsFinlay Clark, Daniel J Cole, Julien MichelJournal of Chemical Theory and Computation|December 23, 2024
Classical Reaction Barriers in DFT: An Adiabatic-Connection PerspectiveAndrew M Wibowo-Teale, Bang C Huynh, Trygve Helgaker, et al.Journal of Chemical Theory and Computation|December 20, 2024
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst FunctionsXiangwen Wang, Jiahui Zhou, Jane Mueller, et al.Pageof 1,140