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Journal of Chemical Theory and Computation|July 20, 2016
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration TechniquesSascha Klawohn, Hilke Bahmann, Martin KauppJournal of Chemical Theory and Computation|July 20, 2016
Systematic Generation of Anisotropic Coarse-Grained Lennard-Jones Potentials and Their Application to Ordered Soft MatterAndreas F Tillack, Lewis E Johnson, Bruce E Eichinger, et al.Journal of Chemical Theory and Computation|July 21, 2016
Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent RadicalsJunwei Lucas Bao, Andrew Sand, Laura Gagliardi, et al.Journal of Chemical Theory and Computation|June 30, 2015
AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology SystemsKrishna Govender, Jiali Gao, Kevin J NaidooJournal of Chemical Theory and Computation|June 9, 2015
Physics-Based Potentials for Coarse-Grained Modeling of Protein-DNA InteractionsYanping Yin, Adam K Sieradzan, Adam Liwo, et al.Journal of Chemical Theory and Computation|July 30, 2016
From Model Hamiltonians to ab Initio Hamiltonians and Back Again: Using Single Excitation Quantum Chemistry Methods To Find Multiexciton States in Singlet Fission MaterialsNicholas J MayhallJournal of Chemical Theory and Computation|July 28, 2016
Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular EnvironmentCarl Poelking, Denis AndrienkoJournal of Chemical Theory and Computation|July 28, 2016
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb HamiltonianFilippo Lipparini, Jürgen GaussJournal of Chemical Theory and Computation|July 20, 2016
Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis SetsGiacomo Miceli, Jürg Hutter, Alfredo PasquarelloJournal of Chemical Theory and Computation|July 22, 2016
Enthalpic and Entropic Contributions to HydrophobicityMichael Schauperl, Maren Podewitz, Birgit J Waldner, et al.Pageof 1,126