Showing results (1511-1520 of 11,388) with videos related to
Sort By:
Pageof 1,139
Journal of Chemical Theory and Computation|November 27, 2015
Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with AcetoneKevin E Riley, Jane S Murray, Peter Politzer, et al.Journal of Chemical Theory and Computation|November 27, 2015
Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted DerivativesJanet E Del Bene, Ibon Alkorta, José ElgueroJournal of Chemical Theory and Computation|November 27, 2015
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky DecompositionsJonas Boström, Francesco Aquilante, Thomas Bondo Pedersen, et al.Journal of Chemical Theory and Computation|November 27, 2015
ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time ScaleM J Harvey, G Giupponi, G De FabritiisJournal of Chemical Theory and Computation|November 27, 2015
Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite ApproachesSammer M Tekarli, T Gavin Williams, Thomas R CundariJournal of Chemical Theory and Computation|November 27, 2015
Universal Theoretical Approach to Extract Anisotropic Spin HamiltoniansRémi Maurice, Roland Bastardis, Coen de Graaf, et al.Journal of Chemical Theory and Computation|November 27, 2015
Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid FunctionalsAlexei V Arbuznikov, Martin KauppJournal of Chemical Theory and Computation|November 27, 2015
Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in VacuoP B Coto, D Roca-Sanjuán, L Serrano-Andrés, et al.Journal of Chemical Theory and Computation|November 27, 2015
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and KineticsFrank Neese, Tobias Schwabe, Simone Kossmann, et al.Journal of Chemical Theory and Computation|November 27, 2015
Hydrogen Interaction in Ti-Doped LiBH4 for Hydrogen Storage: A Density Functional AnalysisJianjun Liu, Qingfeng GePageof 1,139