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Journal of Chemical Theory and Computation|November 19, 2015
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional TheorySavio Laricchia, Lucian A Constantin, Eduardo Fabiano, et al.Journal of Chemical Theory and Computation|November 19, 2015
Insights into the Perplexing Nature of the Bonding in C2 from Generalized Valence Bond CalculationsLu T Xu, Thom H DunningJournal of Chemical Theory and Computation|November 19, 2015
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?Ł M Mentel, E J BaerendsJournal of Chemical Theory and Computation|November 19, 2015
Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics SimulationsJohn M A Grime, Gregory A VothJournal of Chemical Theory and Computation|November 19, 2015
Energies and 2'-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD SimulationsArnošt Mládek, Pavel Banáš, Petr Jurečka, et al.Journal of Chemical Theory and Computation|November 19, 2015
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on PeridininEmanuele Coccia, Daniele Varsano, Leonardo GuidoniJournal of Chemical Theory and Computation|November 19, 2015
Calculation of Lipid-Bilayer Permeabilities Using an Average ForceJeffrey Comer, Klaus Schulten, Christophe ChipotJournal of Chemical Theory and Computation|November 19, 2015
Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 LevelsDenis Flaig, Marina Maurer, Matti Hanni, et al.Journal of Chemical Theory and Computation|November 19, 2015
Benchmarking the Electron Affinity of UracilJiande Gu, Yaoming Xie, Henry F SchaeferJournal of Chemical Theory and Computation|November 19, 2015
Jahn-Teller Instability of Icosahedral [W@Au12](.)Tohru Sato, Erwin Lijnen, Arnout CeulemansPageof 1,139