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Journal of Chemical Theory and Computation|November 13, 2018
Analytical Model of the Free Energy of Alchemical Molecular BindingDenise Kilburg, Emilio GallicchioJournal of Chemical Theory and Computation|November 13, 2018
A Modified Shifted Force Approach to the Wolf SummationChristian Waibel, Mathias Simon Feinler, Joachim GrossJournal of Chemical Theory and Computation|October 24, 2018
A Density Functional Tight Binding Layer for Deep Learning of Chemical HamiltoniansHaichen Li, Christopher Collins, Matteus Tanha, et al.Journal of Chemical Theory and Computation|October 24, 2018
Range-Separated Hybrid Functionals with Variational Fitted Exact ExchangeFrancisco A Delesma, Gerald Geudtner, Daniel Mejía-Rodríguez, et al.Journal of Chemical Theory and Computation|October 24, 2018
Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in SolutionManyi Yang, Lijiang Yang, Guoqiang Wang, et al.Journal of Chemical Theory and Computation|October 26, 2018
Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen BondingJaehyeok Jin, Yining Han, Gregory A VothJournal of Chemical Theory and Computation|October 26, 2018
Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point ChargesSławomir A Bojarowski, Prashant Kumar, Claudia M Wandtke, et al.Journal of Chemical Theory and Computation|October 27, 2018
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM SimulationsMeiting Wang, Ye Mei, Ulf RydeJournal of Chemical Theory and Computation|October 23, 2018
Wigner Distribution by Adiabatic Switching in Normal Mode or Cartesian Coordinates and Molecular ApplicationsAmartya Bose, Nancy MakriJournal of Chemical Theory and Computation|October 23, 2018
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and SurfacesFrédéric Labat, Bartolomeo Civalleri, Roberto DovesiPageof 1,126