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Journal of Chemical Theory and Computation|February 7, 2022
CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive SystemsXin Chen, Meiyi Liu, Jiali GaoJournal of Chemical Theory and Computation|February 9, 2022
Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational SpectraJiří Kessler, Petr BouřJournal of Chemical Theory and Computation|February 9, 2022
All-Electron BSE@GW Method for K-Edge Core Electron Excitation EnergiesYi Yao, Dorothea Golze, Patrick Rinke, et al.Journal of Chemical Theory and Computation|February 8, 2022
Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex SystemsPier Paolo Poier, Louis Lagardère, Jean-Philip PiquemalJournal of Chemical Theory and Computation|February 8, 2022
Efficiently Computing Excitations of Complex Systems: Linear-Scaling Time-Dependent Embedded Mean-Field Theory in Implicit SolventJoseph C A PrenticeJournal of Chemical Theory and Computation|February 8, 2022
Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface TensionCarmelo Tempra, O H Samuli Ollila, Matti JavanainenJournal of Chemical Theory and Computation|February 2, 2022
Reliable Prediction of the Protein-Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl KinaseXiaoyang Qu, Lina Dong, Yubing Si, et al.Journal of Chemical Theory and Computation|February 2, 2022
Characterization of Heparin's Conformational Ensemble by Molecular Dynamics Simulations and Nuclear Magnetic Resonance SpectroscopyJ Joel Janke, Yanlei Yu, Vitor H Pomin, et al.Journal of Chemical Theory and Computation|January 24, 2022
Floquet Time-Dependent Configuration Interaction for Modeling Ultrafast Electron DynamicsAndrew S Durden, Benjamin G LevineJournal of Chemical Theory and Computation|April 25, 2022
Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density FunctionalsWenjie Yan, Xin XuPageof 1,140