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Journal of Chemical Theory and Computation|October 8, 2019
Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding InterfacesJohannes Kraml, Anna S Kamenik, Franz Waibl, et al.Journal of Chemical Theory and Computation|August 15, 2019
Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate DerivativesPoonam Pandey, Asaminew H Aytenfisu, Alexander D MacKerell, et al.Journal of Chemical Theory and Computation|August 15, 2019
Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-Localized Prediction of Conformational Transitions in Protein DynamicsRyuhei Harada, Vladimir Sladek, Yasuteru ShigetaJournal of Chemical Theory and Computation|August 7, 2019
What Is the Accuracy Limit of Adiabatic Linear-Response TDDFT Using Exact Exchange-Correlation Potentials and Approximate Kernels?Jaspreet Kaur, Egor Ospadov, Viktor N StaroverovJournal of Chemical Theory and Computation|August 8, 2019
Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error Using Fast Randomized IterationSamuel M Greene, Robert J Webber, Jonathan Weare, et al.Journal of Chemical Theory and Computation|August 8, 2019
Many-Body Effective Energy Theory: Photoemission at Strong CorrelationS Di Sabatino, J A Berger, P RomanielloJournal of Chemical Theory and Computation|August 22, 2019
Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition StatesJosep Maria Bofill, Jordi Ribas-Ariño, Rosendo Valero, et al.Journal of Chemical Theory and Computation|April 14, 2025
Calculating a Phase Diagram of a Simple Water Model Using Unsupervised Machine Learning on Simulation DataPeter Ogrin, Tomaz UrbicJournal of Chemical Theory and Computation|April 8, 2025
Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-Scale SimulationsNaoki Matsumura, Yuta Yoshimoto, Tamio Yamazaki, et al.Journal of Chemical Theory and Computation|April 9, 2025
Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical ApplicationsJ Wayne Mullinax, Panagiotis G Anastasiou, Jeffrey Larson, et al.Pageof 1,126