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Journal of Chemical Theory and Computation|April 25, 2023
Particle Smoother to Assimilate Asynchronous Movie Data of High-Speed AFM with MD SimulationsSuguru Kato, Shoji Takada, Sotaro FuchigamiJournal of Chemical Theory and Computation|April 28, 2023
Molecular Dynamics Simulations of Ion Permeation in Human Voltage-Gated Sodium ChannelsGiulio Alberini, Sergio Alexis Paz, Beatrice Corradi, et al.Journal of Chemical Theory and Computation|May 1, 2023
Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational MethodsRuocheng Han, Sandra Luber, Giovanni Li ManniJournal of Chemical Theory and Computation|May 25, 2023
Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave FunctionsRyan V Mishmash, Tanvi P Gujarati, Mario Motta, et al.Journal of Chemical Theory and Computation|June 27, 2020
Method for Accurately Predicting Solvation StructureTimothy T Duignan, Christopher J Mundy, Gregory K Schenter, et al.Journal of Chemical Theory and Computation|July 1, 2020
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl SystemJacopo Lupi, Cristina Puzzarini, Carlo Cavallotti, et al.Journal of Chemical Theory and Computation|July 1, 2020
The Operando Optical Spectrum of Hematite during Water Splitting through a GW-BSE CalculationNadav Snir, Maytal Caspary TorokerJournal of Chemical Theory and Computation|July 1, 2020
Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 FunctionalsSrimukh Prasad Veccham, Martin Head-GordonJournal of Chemical Theory and Computation|July 1, 2020
Efficient Method for Modeling Polarons Using Electronic Structure MethodsThang Duc Pham, N Aaron DeskinsJournal of Chemical Theory and Computation|June 26, 2020
Frontier Expansion Sampling: A Method to Accelerate Conformational Search by Identifying Novel Seed Structures for RestartJuanrong Zhang, Haipeng GongPageof 1,140