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Journal of Chemical Theory and Computation|December 21, 2019
Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) ComplexesMarco Cazzaniga, Fausto Cargnoni, Marta Penconi, et al.Journal of Chemical Theory and Computation|December 27, 2019
Balanced Amino-Acid-Specific Molecular Dynamics Force Field for the Realistic Simulation of Both Folded and Disordered ProteinsLei Yu, Da-Wei Li, Rafael BrüschweilerJournal of Chemical Theory and Computation|January 1, 2020
Density-Based Basis-Set Incompleteness Correction for GW MethodsPierre-François Loos, Barthélémy Pradines, Anthony Scemama, et al.Journal of Chemical Theory and Computation|December 12, 2019
Computing Spatially Resolved Rotational Hydration Entropies from Atomistic SimulationsLeonard P Heinz, Helmut GrubmüllerJournal of Chemical Theory and Computation|March 13, 2018
Dual-Level Approach to Instanton TheoryJan Meisner, Johannes KästnerJournal of Chemical Theory and Computation|March 13, 2018
Transferable Neural Networks for Enhanced Sampling of Protein DynamicsMohammad M Sultan, Hannah K Wayment-Steele, Vijay S PandeJournal of Chemical Theory and Computation|March 20, 2018
Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary ConditionsElisa Rebolini, Gustav Baardsen, Audun Skau Hansen, et al.Journal of Chemical Theory and Computation|February 15, 2018
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic FrameworksSven M J Rogge, Senne Caroes, Ruben Demuynck, et al.Journal of Chemical Theory and Computation|February 16, 2018
Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy ContributionsJan Hermann, Alexandre TkatchenkoJournal of Chemical Theory and Computation|February 15, 2018
Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering AlgorithmJulija Zavadlav, Siewert J Marrink, Matej PraprotnikPageof 1,126