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Journal of Chemical Theory and Computation|September 3, 2020
Simulating Absorption Spectra of Multiexcitonic Systems via Quasiclassical Mapping Hamiltonian MethodsXing Gao, Yifan Lai, Eitan GevaJournal of Chemical Theory and Computation|September 3, 2020
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic MoleculesNathan S Abraham, Michael R ShirtsJournal of Chemical Theory and Computation|September 4, 2020
Diabatization by Machine IntelligenceYinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|September 8, 2020
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster CalculationsAhmet Altun, Frank Neese, Giovanni BistoniJournal of Chemical Theory and Computation|November 23, 2020
Three-Dimensional Packing Defects in Lipid Membrane as a Function of Membrane OrderMadhusmita Tripathy, Subasini Thangamani, Anand SrivastavaJournal of Chemical Theory and Computation|November 24, 2020
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated HaloalkanesMarina P Oliveira, Maurice Andrey, Salomé R Rieder, et al.Journal of Chemical Theory and Computation|November 3, 2020
Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster EnergiesJacob Townsend, Konstantinos D VogiatzisJournal of Chemical Theory and Computation|November 3, 2020
Compressed-State Multistate Pair-Density Functional TheoryJie J Bao, Chen Zhou, Donald G TruhlarJournal of Chemical Theory and Computation|November 3, 2020
Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD SimulationsKoushik Kasavajhala, Kenneth Lam, Carlos SimmerlingJournal of Chemical Theory and Computation|November 4, 2020
Evaluating Classical Force Fields against Experimental Cross-Solvation Free EnergiesSadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder, et al.Pageof 1,139