Combining Quantum Mechanics and Molecular Mechanics

Publisher: Academic Press | pages: 432 | 2010 | ISBN: 0123808987 | PDF | 11,4 mb

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a…

Warren J Hehre, "A Guide to Molecular Mechanics and Quantum Chemical Calculations"

Wavefunction | 2003 | ISBN: 189066118X | 796 pages | PDF | 10,1 MB

Chapter 1 introduces Potential Energy Surfaces as the connection between structure and energetics, and shows how molecular equilibrium and transition-state geometry as well as thermodynamic…