学术论文
Publications2010
Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory
Journal of Molecular Catalysis A: Chemical 324 (1-2), 80-88 (2010)
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations
Journal of Chemical Theory and Computation 6 (4), 1104-1108 (2010)
On the performances of the M06 family of density functionals for electronic excitation energies
Journal of Chemical Theory and Computation 6 (7), 2071-2085 (2010)
Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
Journal of chemical theory and computation 6 (9), 2872-2887 (2010)
2009
Benchmark data for noncovalent interactions in HCOOH··· Benzene complexes and their use for validation of density functionals
Journal of Chemical Theory and Computation 5 (10), 2726-2733 (2009)
Calculation of semiconductor band gaps with the M06-L density functional
The Journal of chemical physics 130 (7) (2009)
Thermochemical kinetics for multireference systems: Addition reactions of ozone
The Journal of Physical Chemistry A 113 (19), 5786-5799 (2009)
Benchmark energetic data in a model system for Grubbs II metathesis catalysis and their use for the development, assessment, and validation of electronic structure methods
Journal of chemical theory and computation 5 (2), 324-333 (2009)
The DBH24/08 database and its use to assess electronic structure model chemistries for chemical reaction barrier heights
Journal of Chemical Theory and Computation 5 (4), 808-821 (2009)
2008
Comment on “More accurate generalized gradient approximation for solids”
Physical Review B—Condensed Matter and Materials Physics 78 (19), 197101 (2008)
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
Journal of Computational Chemistry 29 (2), 185-189 (2008)
Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional
The Journal of Physical Chemistry A 112 (30), 6794-6799 (2008)
A prototype for graphene material simulation: structures and interaction potentials of coronene dimers
The Journal of Physical Chemistry C 112 (11), 4061-4067 (2008)
共 266 篇论文