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Journal of Chemical Theory and Computation|September 26, 2025
A Generalized Machine-Learning Framework for Developing Alchemical Many-Body Interaction Models for Polymer-Grafted NanoparticlesMelody Yiyuan Zhang, Shih-Kuang Alex Lee, Sharon C Glotzer, et al.Journal of Chemical Theory and Computation|September 26, 2025
The Auxiliary-Field Quantum Monte Carlo Method with Seniority-Zero Trial Wave FunctionYuichiro Yoshida, Luca Erhart, Takuma Murokoshi, et al.Journal of Chemical Theory and Computation|September 26, 2025
Toward Versatility: A Flexible Generalized Gradient Approximation Exchange FunctionalSankha Ghosh, Amr Oshi, Dennis R SalahubJournal of Chemical Theory and Computation|August 6, 2025
Statistical Mechanical Theory of Liquid WaterLakshmanji Verma, Ken A DillJournal of Chemical Theory and Computation|July 31, 2025
A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force FieldsChungwen Liang, David Pekker, Alessio Valentini, et al.Journal of Chemical Theory and Computation|July 31, 2025
Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen BondsDebashree Manna, Rabindranath Lo, Maximilián Lamanec, et al.Journal of Chemical Theory and Computation|July 30, 2025
Performing Path Integral Molecular Dynamics Using an Artificial Intelligence-Enhanced Molecular Simulation FrameworkCheng Fan, Maodong Li, Sihao Yuan, et al.Journal of Chemical Theory and Computation|July 28, 2025
Cmem Builder: An Automated Tool for Curved Membrane Construction in Molecular Dynamics SimulationsJiabin Guo, Kin Lei, Jixing Liu, et al.Journal of Chemical Theory and Computation|July 28, 2025
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic MoleculesPaul Katzberger, Felix Pultar, Sereina RinikerJournal of Chemical Theory and Computation|July 29, 2025
Hierarchical Quantum Embedding by Machine Learning for Large Molecular AssembliesMoritz Bensberg, Marco Eckhoff, Raphael T Husistein, et al.Pageof 1,140