A density functional study of chemical reactions

International Journal of Quantum Chemistry

Volumn 56, Issue 6, 1995, Pages 733-746

  Andzelm, Jan ^a   Baker, Jon ^a   Scheiner, Andrew ^a   Wrinn, Michael ^a  

^a ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84981579983     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.560560609     Document Type: Article

References (70)

1. Inhomogeneous Electron Gas
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
4. Electronic structure calculations of 1,3-dipolar cycloadditions using density functional and Hartree-Fock methods
5. Electron redistribution on binding of a substrate to an enzyme: Folate and dihydrofolate reductase
6. Analytic Second Derivatives of the Potential Energy Surface
7. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
8. An algorithm for the location of transition states
9. Fully optimized contracted Gaussian basis sets for atoms Li to Kr
10. Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions
11. Density-functional thermochemistry. I. The effect of the exchange-only gradient correction