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Journal of Chemical Theory and Computation|September 15, 2018
Potential Functional Embedding Theory with an Improved Kohn-Sham Inversion AlgorithmQi Ou, Emily A CarterJournal of Chemical Theory and Computation|September 21, 2021
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal ReactionsLeonard R Maurer, Markus Bursch, Stefan Grimme, et al.Journal of Chemical Theory and Computation|March 9, 2010
Gaussian Multipole Model (GMM)Dennis M Elking, G Andrés Cisneros, Jean-Philip Piquemal, et al.Journal of Chemical Theory and Computation|August 25, 2018
Intermolecular Energy Transfer in Real TimeFrancesco Di Maiolo, Anna PainelliJournal of Chemical Theory and Computation|May 9, 2019
Large-Scale Quantum Dynamics with Matrix Product StatesAlberto Baiardi, Markus ReiherJournal of Chemical Theory and Computation|September 18, 2018
Protein Conformational Transitions from All-Atom Adaptively Biased Path OptimizationHeng Wu, Carol Beth PostJournal of Chemical Theory and Computation|June 27, 2019
Modified Potential Functions Result in Enhanced Predictions of a Protein Complex by All-Atom Molecular Dynamics Simulations, Confirming a Stepwise Association Process for Native Protein-Protein InteractionsZhen-Lu Li, Matthias BuckJournal of Chemical Theory and Computation|June 28, 2019
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface HoppingIakov Polyak, Lewis Hutton, Rachel Crespo-Otero, et al.Journal of Chemical Theory and Computation|June 29, 2019
Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics SimulationsPo-Chia Chen, Roman Shevchuk, Felix M Strnad, et al.Journal of Chemical Theory and Computation|July 3, 2019
Ab Initio Calculations for Spin-Gaps of Non-Heme Iron ComplexesQuan Manh Phung, Carlos Martín-Fernández, Jeremy N Harvey, et al.Pageof 1,140