How well can new-generation density functional methods describe stacking interactions in biological systems?
Physical Chemistry Chemical Physics 7 (14), 2701-2705 (2005)
学术论文
Publications2005
Density functionals for inorganometallic and organometallic chemistry
The Journal of Physical Chemistry A 109 (49), 11127-11143 (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
The Journal of Physical Chemistry A 109 (9), 2012-2018 (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Journal of Chemical Theory and Computation 1 (3), 415-432 (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
The Journal of chemical physics 123 (16) (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
The Journal of Physical Chemistry A 109 (25), 5656-5667 (2005)
2004
Tests of second-generation and third-generation density functionals for thermochemical kinetics
Physical Chemistry Chemical Physics 6 (4), 673-676 (2004)
Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
The Journal of Physical Chemistry A 108 (21), 4786-4791 (2004)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Physical Chemistry Chemical Physics 7 (1), 43-52 (2004)
Development and assessment of a new hybrid density functional model for thermochemical kinetics
The Journal of Physical Chemistry A 108 (14), 2715-2719 (2004)
2003
Effectiveness of diffuse basis functions for calculating relative energies by density functional theory
The Journal of Physical Chemistry A 107 (9), 1384-1388 (2003)
共 266 篇论文