'Reaction path' presentation slideshows

417 views • 30 slides

499 views • 30 slides

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory TSTC Session 8. 1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations 7. MPn, MCSCF, CI, CC, DFT

359 views • 26 slides

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory Session 12. Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah.

320 views • 23 slides

Improved Geothermometry Through Multivariate Reaction-path Modeling

Improved Geothermometry Through Multivariate Reaction-path Modeling. Craig Cooper, Idaho National Laboratory (PI) Geochemistry Team Carl Palmer, Idaho National Laboratory Bob Smith, University of Idaho, CAES Microbiology Team Yoshiko Fujita, Idaho National Laboratory

439 views • 20 slides

Reaction mechanisms and catalysts

Reaction mechanisms and catalysts. 6.4. Reaction Mechanisms. The transition state theory is used to explain the process in a reaction that results from an effective collision.

439 views • 19 slides

CEM 888: Molecular Modeling: Applications for Experimentalists

CEM 888: Molecular Modeling: Applications for Experimentalists. What can theory do for the practicing chemist? What do we wish it could do? A brief progress report with examples on the performance and practical utility of theoretical tools for non-theoreticians. The Evolving Roles of Theory.

308 views • 19 slides