Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
Top Cited Papers
- 12 March 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 108 (14) , 2715-2719
- https://doi.org/10.1021/jp049908s
Abstract
No abstract availableKeywords
This publication has 56 references indexed in Scilit:
- Theoretical Study of the Conversion of Sulfonyl Precursors into Chains of Poly(p-phenylene vinylene)Journal of the American Chemical Society, 2003
- Isomerization of OH-Isoprene Adducts and Hydroxyalkoxy Isoprene RadicalsThe Journal of Physical Chemistry A, 2002
- Comparison of Steric and Electronic Requirements for C−C and C−H Bond Activation. Chelating vs Nonchelating CaseJournal of the American Chemical Society, 2001
- Left-right correlation energyMolecular Physics, 2001
- Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT MethodsThe Journal of Physical Chemistry A, 2001
- Optimized density functionals from the extended G2 test setThe Journal of Chemical Physics, 1998
- Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW modelsThe Journal of Chemical Physics, 1998
- Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H2, O + H2, and H‘ + HClThe Journal of Physical Chemistry A, 1997
- Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixingThe Journal of Chemical Physics, 1996
- Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+HThe Journal of Chemical Physics, 1994