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Journal of Chemical Theory and Computation|December 27, 2021
On the Cartesian Representation of the Molecular Polarizability Tensor Surface by Polynomial Fitting to Ab Initio DataOluwaseun Omodemi, Sarah Sprouse, Destyni Herbert, et al.Journal of Chemical Theory and Computation|December 6, 2021
Precise Binding Free Energy Calculations for Multiple Molecules Using an Optimal Measurement Network of Pairwise DifferencesPengfei Li, Zhijie Li, Yu Wang, et al.Journal of Chemical Theory and Computation|January 6, 2022
Exploring Coupled Cluster Green's Function as a Method for Treating System and Environment in Green's Function Embedding MethodsAvijit Shee, Chia-Nan Yeh, Dominika ZgidJournal of Chemical Theory and Computation|November 3, 2022
Ideal Conductor Model: An Analytical Finite-Size Correction for Nonequilibrium Molecular Dynamics Simulations of Ion Transport through Nanoporous MembranesBrian A Shoemaker, Tiago S Domingues, Amir Haji-AkbariJournal of Chemical Theory and Computation|November 4, 2022
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding ModelFrederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, et al.Journal of Chemical Theory and Computation|October 26, 2022
Comparison of Density-Matrix Corrections to Density Functional TheoryDaniel Gibney, Jan-Niklas Boyn, David A MazziottiJournal of Chemical Theory and Computation|September 22, 2022
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing UnitsHenryk Laqua, Johannes C B Dietschreit, Jörg Kussmann, et al.Journal of Chemical Theory and Computation|September 22, 2022
Investigation of Ionization Potential in Quantum Dots Using the Stratified Stochastic Enumeration of Molecular Orbitals MethodNicole Spanedda, Peter F McLaughlin, Jessica J Beyer, et al.Journal of Chemical Theory and Computation|September 23, 2022
Accurate Prediction for Protein-Peptide Binding Based on High-Temperature Molecular Dynamics SimulationsJia-Nan Chen, Fan Jiang, Yun-Dong WuJournal of Chemical Theory and Computation|October 15, 2022
Accelerating Linear-Response Time-Dependent Hybrid Density Functional Theory with Low-Rank Decomposition Techniques in the Plane-Wave BasisJie Liu, Wei Hu, Jinlong YangPageof 1,140