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Journal of Chemical Theory and Computation|July 14, 2025
Protein Structure-Function Relationship: A Kernel-PCA Approach for Reaction Coordinate IdentificationParisa Mollaei, Amir Barati FarimaniJournal of Chemical Theory and Computation|December 31, 2025
ALCHEMD: Bridging Accessibility and Accuracy in Automated Relative Binding Free Energy WorkflowsRunduo Liu, Yilin Zhong, Yufen Yao, et al.Journal of Chemical Theory and Computation|December 15, 2025
Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex SystemsNicholas P Bauman, Himadri Pathak, Marcus D Liebenthal, et al.Journal of Chemical Theory and Computation|December 24, 2025
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning PotentialsWeilong Chen, Franz Görlich, Paul Fuchs, et al.Journal of Chemical Theory and Computation|January 13, 2026
Inferring DNA Kinkability from Biased MD SimulationsArianna Fassino, Enrico Carlon, Aderik VoorspoelsJournal of Chemical Theory and Computation|December 22, 2025
Fault-Tolerant Quantum Computations of Vibrational Wave FunctionsMarco Majland, Rasmus Berg Jensen, Patrick Ettenhuber, et al.Journal of Chemical Theory and Computation|January 13, 2026
From Atoms to Neuronal Spikes: A Multiscale Simulation FrameworkAna Damjanovic, Vincenzo Carnevale, Thorsten Hater, et al.Journal of Chemical Theory and Computation|December 19, 2025
Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex SystemsSandro Wieser, Yu-Jie Cen, Georg K H Madsen, et al.Journal of Chemical Theory and Computation|January 6, 2026
Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation MethodsDavid Carrasco-Busturia, Mathieu Linares, Patrick Norman, et al.Journal of Chemical Theory and Computation|December 11, 2025
Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear ForcesJoshua J Goings, Kyujin Shin, Seunghyo Noh, et al.Pageof 1,140