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Journal of Chemical Theory and Computation|July 7, 2017
Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit CouplingJan Novotný, Jan Vícha, Pankaj L Bora, et al.Journal of Chemical Theory and Computation|July 7, 2017
Partial Molar Volumes of Aqua Ions from First PrinciplesJulia Wiktor, Fabien Bruneval, Alfredo PasquarelloJournal of Chemical Theory and Computation|July 8, 2017
Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and SolidsBeatriz G Del Rio, Johannes M Dieterich, Emily A CarterJournal of Chemical Theory and Computation|July 8, 2017
Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based MethodsGunnar Schmitz, Ove ChristiansenJournal of Chemical Theory and Computation|May 6, 2017
Permeability of a Fluid Lipid Bilayer to Short-Chain Alcohols from First PrinciplesJeffrey Comer, Klaus Schulten, Christophe ChipotJournal of Chemical Theory and Computation|April 13, 2018
Minimum Energy Paths and Transition States by Curve OptimizationAlain C Vaucher, Markus ReiherJournal of Chemical Theory and Computation|July 6, 2017
Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based MethodDaniele Selli, Gianluca Fazio, Gotthard Seifert, et al.Journal of Chemical Theory and Computation|August 23, 2016
Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark StudyQuan Manh Phung, Sebastian Wouters, Kristine PierlootJournal of Chemical Theory and Computation|May 4, 2018
Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for NanofluidicsAlexsandro Kirch, James M de Almeida, Caetano R MirandaJournal of Chemical Theory and Computation|April 17, 2018
Force Field for Water over Pt(111): Development, Assessment, and ComparisonStephan N Steinmann, Rodrigo Ferreira De Morais, Andreas W Götz, et al.Pageof 1,126