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Journal of Chemical Theory and Computation|January 5, 2021
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited StatesDávid Mester, Mihály KállayJournal of Chemical Theory and Computation|November 25, 2020
Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model SystemFrancisca Sagredo, Kieron BurkeJournal of Chemical Theory and Computation|January 11, 2021
Joint Reaction Coordinate for Computing the Free-Energy Landscape of Pore Nucleation and Pore Expansion in Lipid MembranesJochen S HubJournal of Chemical Theory and Computation|January 6, 2021
Accelerating AutoDock4 with GPUs and Gradient-Based Local SearchDiogo Santos-Martins, Leonardo Solis-Vasquez, Andreas F Tillack, et al.Journal of Chemical Theory and Computation|January 6, 2021
Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12Qianli Ma, Hans-Joachim WernerJournal of Chemical Theory and Computation|December 22, 2020
Optimization of Alchemical Pathways Using Extended Thermodynamic IntegrationAnita de Ruiter, Drazen Petrov, Chris OostenbrinkJournal of Chemical Theory and Computation|December 22, 2020
Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode AnalysisCheng Peng, Jinan Wang, Yulong Shi, et al.Journal of Chemical Theory and Computation|December 31, 2020
Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced KrigingIgnacio Fdez Galván, Gerardo Raggi, Roland LindhJournal of Chemical Theory and Computation|December 18, 2020
Biorthonormal Formalism for Nonadiabatic Coupled Cluster DynamicsEirik F Kjønstad, Henrik KochJournal of Chemical Theory and Computation|October 21, 2020
A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and AccuracyBartosz Kohnke, Carsten Kutzner, Helmut GrubmüllerPageof 1,140