Benchmark data for interactions in zeolite model complexes and their use for assessment and validation of electronic structure methods
The Journal of Physical Chemistry C 112 (17), 6860-6868 (2008)
学术论文
Publications2008
Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯ π interactions
Physical Chemistry Chemical Physics 10 (19), 2813-2818 (2008)
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
The Journal of chemical physics 128 (18) (2008)
How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?
The Journal of Physical Chemistry A 112 (6), 1095-1099 (2008)
Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
Journal of Chemical Theory and Computation 4 (11), 1849-1868 (2008)
Density functionals with broad applicability in chemistry
Accounts of chemical research 41 (2), 157-167 (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Theoretical Chemistry Accounts 120(1-3), 215-241 (2008)
2007
Multicoefficient Gaussian-3 Calculation of the Rate Constant for the OH + CH4 Reaction and Its 12C/13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment
The Journal of Physical Chemistry A 111 (45), 11706-11717 (2007)
How well can new-generation density functionals describe protonated epoxides where older functionals fail?
The Journal of Organic Chemistry 72 (1), 295-298 (2007)
Thermochemical kinetics of hydrogen-atom transfers between methyl, methane, ethynyl, ethyne, and hydrogen
The Journal of Physical Chemistry A 111 (21), 4632-4642 (2007)
Size-selective supramolecular chemistry in a hydrocarbon nanoring
Journal of the American Chemical Society 129 (27), 8440-8442 (2007)
Attractive noncovalent interactions in the mechanism of Grubbs second-generation Ru catalysts for olefin metathesis
Organic letters 9 (10), 1967-1970 (2007)
Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics
Journal of chemical theory and computation 3 (2), 569-582 (2007)
Density functionals for noncovalent interaction energies of biological importance
Journal of Chemical Theory and Computation 3 (1), 289-300 (2007)
2006
Multiconfiguration molecular mechanics based on combined quantum mechanical and molecular mechanical calculations
Journal of chemical theory and computation 2 (5), 1237-1254 (2006)
共 266 篇论文