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Journal of Chemical Theory and Computation|October 12, 2022
Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis FunctionsManas Sharma, Marek SierkaJournal of Chemical Theory and Computation|September 16, 2022
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling AlgorithmsStefanie Kieninger, Bettina G KellerJournal of Chemical Theory and Computation|September 16, 2022
Contrastive Learning of Coarse-Grained Force FieldsXinqiang Ding, Bin ZhangJournal of Chemical Theory and Computation|November 1, 2022
Machine Learning Diffusion Monte Carlo EnergiesKevin Ryczko, Jaron T Krogel, Isaac TamblynJournal of Chemical Theory and Computation|September 14, 2022
Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular DynamicsTimothy D Loose, Patrick G Sahrmann, Gregory A VothJournal of Chemical Theory and Computation|September 20, 2022
Computational Protocol to Evaluate Electron-Phonon Interactions Within Density Matrix Perturbation TheoryHan Yang, Marco Govoni, Arpan Kundu, et al.Journal of Chemical Theory and Computation|September 12, 2022
Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand BindingJohan Åqvist, Florian van der EntJournal of Chemical Theory and Computation|September 12, 2022
Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction LimitSzymon Śmiga, Fabio Della Sala, Paola Gori-Giorgi, et al.Journal of Chemical Theory and Computation|September 9, 2022
Sequence-Dependent Backbone Dynamics of Intrinsically Disordered ProteinsSouvik Dey, Matthew MacAinsh, Huan-Xiang ZhouJournal of Chemical Theory and Computation|September 1, 2022
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized OptimizationScott E Smart, David A MazziottiPageof 1,140