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Journal of Chemical Theory and Computation|January 29, 2016
Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory PerspectiveMaxim Tafipolsky, Kay AnsorgJournal of Chemical Theory and Computation|February 6, 2016
Gauging the Performance of Density Functionals for Lanthanide-Containing MoleculesStephanie Grimmel, George Schoendorff, Angela K WilsonJournal of Chemical Theory and Computation|February 10, 2016
Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics SimulationsMartin Dračínský, Petr Bouř, Paul HodgkinsonJournal of Chemical Theory and Computation|February 4, 2016
Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional TheoryZhongwei Hu, Jochen Autschbach, Lasse JensenJournal of Chemical Theory and Computation|February 12, 2016
Peptide Bond Isomerization in High-Temperature SimulationsChris Neale, Régis Pomès, Angel E GarcíaJournal of Chemical Theory and Computation|February 16, 2016
Using MD Simulations To Calculate How Solvents Modulate SolubilityShuai Liu, Shannon Cao, Kevin Hoang, et al.Journal of Chemical Theory and Computation|February 17, 2016
Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic PotentialAnmol Kumar, Shridhar R GadreJournal of Chemical Theory and Computation|February 17, 2016
Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited StatesBenjamin Helmich-Paris, Christof Hättig, Christoph van WüllenJournal of Chemical Theory and Computation|March 2, 2016
Direct Free Energy Calculation in the Continuous Fractional Component Gibbs EnsembleAli Poursaeidesfahani, Ariana Torres-Knoop, David Dubbeldam, et al.Journal of Chemical Theory and Computation|March 2, 2016
Optimization Algorithms in Optimal Predictions of Atomistic Properties by KrigingNicodemo Di Pasquale, Stuart J Davie, Paul L A PopelierPageof 1,139