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Journal of Chemical Theory and Computation|July 25, 2022
Regularized CASPT2: an Intruder-State-Free ApproachStefano Battaglia, Lina Fransén, Ignacio Fdez Galván, et al.Journal of Chemical Theory and Computation|May 3, 2022
Accelerating the Ensemble Convergence of RNA Hairpin Simulations with a Replica Exchange Structure ReservoirKenneth Lam, Koushik Kasavajhala, Sarah Gunasekera, et al.Journal of Chemical Theory and Computation|July 20, 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical SpaceLixue Cheng, Jiace Sun, Thomas F MillerJournal of Chemical Theory and Computation|July 14, 2022
Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated ElectronSanghyun J Park, Benjamin J SchwartzJournal of Chemical Theory and Computation|July 14, 2022
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable SelectionZhen Guo, Shunbo Hu, Zhong-Kang Han, et al.Journal of Chemical Theory and Computation|July 28, 2022
INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulationsD Vale Cofer-Shabica, Maximilian F S J Menger, Qi Ou, et al.Journal of Chemical Theory and Computation|October 3, 2017
New Coarse Variables for the Accurate Determination of Standard Binding Free EnergiesHaohao Fu, Wensheng Cai, Jérôme Hénin, et al.Journal of Chemical Theory and Computation|October 5, 2017
Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test CasesÉric Brémond, Marika Savarese, Ángel José Pérez-Jiménez, et al.Journal of Chemical Theory and Computation|October 5, 2017
Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation MethodDongbo Zhao, Ruiheng Song, Wei Li, et al.Journal of Chemical Theory and Computation|October 11, 2017
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical FrameworkEdoardo Giovannelli, Piero Procacci, Gianni Cardini, et al.Pageof 1,126