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Journal of Chemical Theory and Computation|November 20, 2015
Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene AdatomsBenjamin G Janesko, Veronica Barone, Edward N BrothersJournal of Chemical Theory and Computation|November 20, 2015
Range-Separated DFT Functionals are Necessary to Model Thio-Michael AdditionsJennifer M Smith, Yasaman Jami Alahmadi, Christopher N RowleyJournal of Chemical Theory and Computation|November 20, 2015
Photoisomerization of Stilbene: The Detailed XMCQDPT2 TreatmentI N Ioffe, A A GranovskyJournal of Chemical Theory and Computation|November 20, 2015
Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional TheoryBarry Moore Ii, Jochen AutschbachJournal of Chemical Theory and Computation|November 20, 2015
Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic CompoundsJennifer J Guerard, J Samuel AreyJournal of Chemical Theory and Computation|November 20, 2015
An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic SurfacesToshifumi Mori, Robert J Hamers, Joel A Pedersen, et al.Journal of Chemical Theory and Computation|November 20, 2015
Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM ApproachDorothea Golze, Marcella Iannuzzi, Manh-Thuong Nguyen, et al.Journal of Chemical Theory and Computation|November 20, 2015
Halogen Bonds: Benchmarks and Theoretical AnalysisSebastian Kozuch, Jan M L MartinJournal of Chemical Theory and Computation|November 20, 2015
Extended Energy Divide-and-Conquer Method Based on Charge ConservationGuo-Liang Song, Zhen Hua Li, Kang-Nian FanJournal of Chemical Theory and Computation|November 20, 2015
Ligand Binding Pathway Elucidation for Cryptophane Host-Guest ComplexesChristopher C Roberts, Chia-En A ChangPageof 1,126