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Journal of Chemical Theory and Computation|April 1, 2017
Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical IntersectionsChangjian Xie, Brian K Kendrick, David R Yarkony, et al.Journal of Chemical Theory and Computation|April 6, 2017
Benchmarking a Fast Proton Titration Scheme in Implicit Solvent for Biomolecular SimulationsFernando Luís Barroso da Silva, Donal MacKernanJournal of Chemical Theory and Computation|September 28, 2016
Generalized Langevin Methods for Calculating Transmembrane DiffusivityKari Gaalswyk, Ernest Awoonor-Williams, Christopher N RowleyJournal of Chemical Theory and Computation|September 28, 2016
Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d-Glucose ConformersHiroko Satoh, Tomohiro Oda, Kumiyo Nakakoji, et al.Journal of Chemical Theory and Computation|August 2, 2019
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular CrystalsA Otero-de-la-Roza, Luc M LeBlanc, Erin R JohnsonJournal of Chemical Theory and Computation|March 12, 2019
Multimodal Structural Distribution of the p53 C-Terminal Domain upon Binding to S100B via a Generalized Ensemble Method: From Disorder to ExtradisorderShinji Iida, Takeshi Kawabata, Kota Kasahara, et al.Journal of Chemical Theory and Computation|March 14, 2019
General Purpose Water Model Can Improve Atomistic Simulations of Intrinsically Disordered ProteinsParviz Seifpanahi Shabane, Saeed Izadi, Alexey V OnufrievJournal of Chemical Theory and Computation|September 10, 2019
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiCViacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, et al.Journal of Chemical Theory and Computation|September 10, 2019
Pitfalls of the Martini ModelRiccardo Alessandri, Paulo C T Souza, Sebastian Thallmair, et al.Journal of Chemical Theory and Computation|September 12, 2019
Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic ReactionsChristoph K Jung, Laura Braunwarth, Timo JacobPageof 1,126