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Journal of Chemical Theory and Computation|January 27, 2023
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular DynamicsFlorian Deißenbeck, Stefan WippermannJournal of Chemical Theory and Computation|January 27, 2023
Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein PocketJinan Wang, Yinglong MiaoJournal of Chemical Theory and Computation|February 8, 2023
Accurate and Interpretable Dipole Interaction Model-Based Machine Learning for Molecular PolarizabilityChaoqiang Feng, Jin Xi, Yaolong Zhang, et al.Journal of Chemical Theory and Computation|February 22, 2023
Dynamic Precision Approach for Accelerating Large-Scale Eigenvalue Solvers in Electronic Structure Calculations on Graphics Processing UnitsJeheon Woo, Seonghwan Kim, Woo Youn KimJournal of Chemical Theory and Computation|February 1, 2023
Ab Initio Static Exchange-Correlation Kernel across Jacob's Ladder without Functional DerivativesZhandos Moldabekov, Maximilian Böhme, Jan Vorberger, et al.Journal of Chemical Theory and Computation|March 15, 2023
Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid WaterEdward Danquah Donkor, Alessandro Laio, Ali HassanaliJournal of Chemical Theory and Computation|March 10, 2023
Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction DynamicsIsabella C D Merritt, Denis Jacquemin, Morgane VacherJournal of Chemical Theory and Computation|March 22, 2023
Machines on Genes through the Computational MicroscopeSouvik Sinha, Chinmai Pindi, Mohd Ahsan, et al.Journal of Chemical Theory and Computation|March 22, 2023
Accelerating Cryptic Pocket Discovery Using AlphaFoldArtur Meller, Soumendranath Bhakat, Shahlo Solieva, et al.Journal of Chemical Theory and Computation|November 15, 2022
PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix MethodCheng Giuseppe Chen, Alessandro Nicola Nardi, Andrea Amadei, et al.Pageof 1,140