Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+ C2H6 reaction
The Journal of chemical physics 124 (4) (2006)
学术论文
Publications2006
Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases
The Journal of Physical Chemistry A 110 (35), 10478-10486 (2006)
Comparative assessment of density functional methods for 3d transition-metal chemistry
The Journal of chemical physics 124 (22) (2006)
Assessment of model chemistries for noncovalent interactions
Journal of Chemical Theory and Computation 2 (4), 1009-1018 (2006)
A density functional that accounts for medium-range correlation energies in organic chemistry
Organic Letters 8 (25), 5753-5755 (2006)
Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers
The Journal of Physical Chemistry A 110 (15), 5121-5129 (2006)
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
The Journal of Physical Chemistry A 110 (49), 13126-13130 (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Journal of chemical theory and computation 2 (2), 364-382 (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
The Journal of chemical physics 125 (19) (2006)
2005
Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change
Journal of the American Chemical Society 127 (9), 2830-2831 (2005)
Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods
The Journal of Physical Chemistry A 109 (30), 6624-6627 (2005)
Multicoefficient Extrapolated Density Functional Theory Studies of π⊙⊙⊙ π Interactions: The Benzene Dimer
The Journal of Physical Chemistry A 109 (19), 4209-4212 (2005)
The 6-31B (d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods
The Journal of Physical Chemistry A 109 (8), 1643-1649 (2005)
How well can density functional methods describe hydrogen bonds to π acceptors?
The Journal of Physical Chemistry B 109 (41), 19046-19051 (2005)
Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
The Journal of Physical Chemistry A 109 (19), 4388-4403 (2005)
共 266 篇论文