[PDF] A Guide to Molecular Mechanics and Quantum Chemical Calculations by Warren J. Hehre Book Free Download

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A Guide to Molecular Mechanics and Quantum Chemical Calculations

Download A Guide to Molecular Mechanics and Quantum Chemical Calculations by Warren J. Hehre Book PDF. A Guide to Molecular Mechanics and Quantum Chemical Calculations is written by Warren J. Hehre and published by Wavefunction, Inc. in 2003.

“A Guide to Molecular Mechanics and Quantum Chemical Calculations by Warren J. Hehre Book Free Download”

A Guide to Molecular Mechanics and Quantum Chemical Calculations by Warren J. Hehre Book Free Download
A Guide to Molecular Mechanics and Quantum Chemical Calculations by Warren J. Hehre Book Free Download

Book Details:

Title Of The Book A Guide to Molecular Mechanics and Quantum Chemical Calculations
Author’s Name Warren J. Hehre
Publishers Warren J. Hehre
File Size 15 MB
File Type PDF

Table Of Content:

  1. Potential energy surfaces
  2. Quantum chemical models
  3. Molecular mechanics models
  4. Graphical models
  5. Equilibrium geometries
  6. Reaction energies
  7. Vibrational frequencies and thermodynamic quantities
  8. Equilibrium conformations
  9. Transition-state geometries and activation energies
  10. Dipole moments
  11. Overview of performance and cost
  12. Obtaining and using equilibrium geometries
  13. Using energies for thermochemical and kinetic comparisons
  14. Dealing with flexible molecules
  15. Obtaining and using transition-state geometries
  16. Obtaining and interpreting atomic charges
  17. Stabilizing unstable molecules
  18. Kinetically controlled reactions
  19. Application of graphical models

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