Computational Chemistry for Dummies Svein Saebø
10. Lecture SS 20005Optimization, Energy Landscapes, Protein Folding1 V10: beyond the Born-Oppenheimer approximation – coupled energy surfaces Todays lecture.
Basics of molecular dynamics simulations Reduction of the quantum problem to a classical one Parameterization of force fields Boundaries, energy minimization,
Molecular Quantum Mechanics Lecture #5: Electronic Structure Calculations Hartree-Fock & Electron Correlation.
Tutorial: Time-dependent density-functional theory Carsten A. Ullrich University of Missouri XXXVI National Meeting on Condensed Matter Physics Aguas de.
Molecular Spectroscopy: Principles and Biophysical Applications BiCh132 Fall Quarter 2012 Jack Beauchamp Many of the illustrations and tables used in these.
GAMESS Workshop & Tutorial Open source QM code Main group developers Extensive community Supported on many architectures QMView - Viz/Analysis Schmidt,
The hydrophobic effect at supercooled temperatures: Ab initio study J. T. Titantah Department of Applied Mathematics University of Western Ontario M. Karttunen.
Atomic Physics Hyperfine structure Part 3 Higher order multipole moment effects A general theory Some experiments.
Femtochemistry: A theoretical overview
Periodic Model Build-up Outline Learn about crystals… (HW) Learn about Materials Studio… Search ICSD/CSD/PDB if necessary… Import several crystals using.
Photochemistry Lecture 4 Intramolecular energy transfer.