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Journal of Chemical Theory and Computation|February 15, 2026
Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical CavitiesYetmgeta Aklilu, Matthew Shepherd, Cody L Covington, et al.Journal of Chemical Theory and Computation|February 5, 2026
Performance of Universal Machine-Learned Potentials with Explicit Long-Range Interactions in Biomolecular SimulationsViktor Zaverkin, Matheus Ferraz, Francesco Alesiani, et al.Journal of Chemical Theory and Computation|February 12, 2026
Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical SpaceFuchun Ge, Yuxinxin Chen, Pavlo O DralJournal of Chemical Theory and Computation|February 9, 2026
MemConverter: An Iterative Pipeline for Reprogramming Protein Localization in Membrane or Aqueous SolutionJun Li, Haozhe Guo, Chen SongJournal of Chemical Theory and Computation|February 10, 2026
Theory and Simulations of Fluorescence-Detected Two-Dimensional Electronic Spectroscopy: From Rigorous Quantum Mechanics to Simple Kinetic ModelsKennet J Rueda Espinosa, Luis E Herrera Rodríguez, Alexei A KananenkaJournal of Chemical Theory and Computation|February 2, 2026
Scalable Force Fields for Metal-Mediated DNA NanostructuresWilliam Livernois, Olaiyan Alolaiyan, Arpan De, et al.Journal of Chemical Theory and Computation|February 4, 2026
A Hardware-Feasible Quantum Machine Learning Framework for Structure-Based Virtual ScreeningPei-Kun YangJournal of Chemical Theory and Computation|January 15, 2026
Qumode-Based Variational Quantum Eigensolver for Molecular Excited StatesRishab Dutta, Cameron Cianci, Alexander V Soudackov, et al.Journal of Chemical Theory and Computation|January 29, 2026
Random Functions as Data Compressors for Machine Learning of Molecular ProcessesJayashrita Debnath, Gerhard HummerJournal of Chemical Theory and Computation|March 26, 2025
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence-pKa RelationshipShijie Xu, Akira OnodaPageof 1,126