NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

QCHEM LAB at KNU via YouTube Direct link

Summary

11 of 12

11 of 12

Summary

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NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

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  1. 1 Intro
  2. 2 Kinetics and dynamics of spin-dependent processes
  3. 3 Statistical theory vs molecular dynamics
  4. 4 Pros and cons
  5. 5 AIMS dynamics vs statistical theory
  6. 6 Nonadiabatic statistical theory (NAST)
  7. 7 NAST code: General structure
  8. 8 ISC in tunneling regime 4000
  9. 9 Hydrogen-elimination desorption reaction of ethyl on Si(100)
  10. 10 Multi-state reaction mechanism
  11. 11 Summary
  12. 12 Quantum Tunneling

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