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Journal of Chemical Theory and Computation|January 10, 2023
Hierarchical Mapping for Efficient Simulation of Strong System-Environment InteractionsYihe Xu, Chungen Liu, Haibo MaJournal of Chemical Theory and Computation|December 19, 2022
Quantum-Chemical and Quantum-Graph Models of the Dynamical Structure of CH5Irén Simkó, Csaba Fábri, Attila G CsászárJournal of Chemical Theory and Computation|June 14, 2022
Ab Initio Cluster Approach for High Harmonic Generation in LiquidsOfer Neufeld, Zahra Nourbakhsh, Nicolas Tancogne-Dejean, et al.Journal of Chemical Theory and Computation|June 14, 2022
Symmetric Molecular DynamicsSam Cox, Andrew D WhiteJournal of Chemical Theory and Computation|June 14, 2022
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K PackageChristian S Ahart, Kevin M Rosso, Jochen BlumbergerJournal of Chemical Theory and Computation|June 16, 2022
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal ScreeningsSimon Wengert, Gábor Csányi, Karsten Reuter, et al.Journal of Chemical Theory and Computation|June 1, 2022
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium ApproachPiero ProcacciJournal of Chemical Theory and Computation|June 1, 2022
InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular DynamicsYuanheng Wang, Stefan Seritan, Dean Lahana, et al.Journal of Chemical Theory and Computation|June 2, 2022
Cyclization and Docking Protocol for Cyclic Peptide-Protein Modeling Using HADDOCK2.4Vicky Charitou, Siri C van Keulen, Alexandre M J J BonvinJournal of Chemical Theory and Computation|June 2, 2022
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical ModificationsMaria M Reif, Martin ZachariasPageof 1,126