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Journal of Chemical Theory and Computation|January 6, 2026
DNET: A Graph-Based Tool and Workflow for Dynamic Hydrogen-Bond Networks and Applications for Visual RhodopsinsÉva Bertalan, Matthew J Rodrigues, Deborah Walter, et al.Journal of Chemical Theory and Computation|January 6, 2026
Integrated Boltzmann Sampling: A Few-State Approach for Efficient Multistate Free Energy CalculationsXiaohan Lin, Yijie Xia, Jun Zhang, et al.Journal of Chemical Theory and Computation|January 6, 2026
Exploring the Energetics of Membrane Fission Using Molecular SimulationsRupam Dey, Taraknath MandalJournal of Chemical Theory and Computation|December 24, 2025
Martini 3 Coarse-Grained Models of Azobenzene-Based Photolipids: Modulation of Membranes with LightCristina Gil Herrero, Thilo Duve, Sebastian ThallmairJournal of Chemical Theory and Computation|December 24, 2025
Trotter Simulation of Vibrational Hamiltonians on a Quantum ComputerShreyas Malpathak, Sangeeth Das Kallullathil, Ignacio Loaiza, et al.Journal of Chemical Theory and Computation|December 26, 2025
A Simple Method for Seniority-Zero Quantum State PreparationMichal Krompiec, Josh J M Kirsopp, Antonio Márquez Romero, et al.Journal of Chemical Theory and Computation|December 29, 2025
Deciphering DNA's Sequence-Dependent Structure and Deformability with Normalizing FlowsKorbinian LieblJournal of Chemical Theory and Computation|December 26, 2025
An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism ControversyRuben Staub, Yu Harabuchi, Carine Seraphim, et al.Journal of Chemical Theory and Computation|December 23, 2025
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function DecompositionZui Tao, Jonah B Haber, Jeffrey B NeatonJournal of Chemical Theory and Computation|December 30, 2025
Shortcomings of Linear-Response TD-DFT for ESA Oscillator Strength CalculationsJakub Širůček, Boris Le Guennic, Lorenzo Cupellini, et al.Pageof 1,140