Computational Environmental Catalysis at the University of Notre Dame
CBE 40447/60547 - Spring 2012
Computational Chemistry
Suggested Resources
Sholl and Steckel, Density Functional Theory: A Practical Introduction, Wiley 2009 (ISBN: 047037317)
Cramer, Essentials of Computational Chemistry, Wiley 2004 (ISBN: 0470091827)
Hehre et al., Ab initio Molecular Orbital Theory, Wiley 1986 (ISBN: 0471812412)
Schatz and Ratner, Quantum Mechanics in Chemistry, Prentice Hall 1993 (ISBN: 0137475853)
Szabo and Ostlund, Modern Quantum Chemistry, McGraw-Hill 1989
R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University 2004
Suggested Reading |
Resources |
|
| Lecture 0 Introduction to Course |
Cramer Ch. 1 |
|
| Lecture 1 Refresher on Quantum Mechanics |
||
| Lecture 2 Basis Sets and the Variational Principle: The H atom |
Lecture 2 notes Cramer Ch. 4 |
|
| Lecture 3 Hartree, Fock, Slater, and the Many-Electron Problem |
||
| Laboratory 1 Introduction to Linux and FDA |
Lecture 4 Practical Aspects of Electronic Structure |
Lecture 4 notes Cramer Ch. 6 |
| Laboratory 2 Introduction to Gaussian |
||
| Lecture 5 Exploring Potential Energy Surfaces |
||
| Lecture 6 Electron Correlation Methods |
Lecture 6 notes Cramer Ch. 7 |
|
| Lecture 7 Density Functional Theory |
||
| Lecture 8 Reaction Thermodynamics and Kinetics |
||
| Lecture 9 Solvation Models |
Lecture 9 notes Cramer, Ch. 11 |
|
| Lecture 10 Plane Waves and Core Potentials |
||
| Laboratory 3 Introduction to Vasp |
||
| Lecture 11 Electronic Structure in Periodic Systems |
Lecture 11 notes Sholl and Steckel, Ch. 2 & 3 |
|
| Lecture 12 Practical Supercell Calculations |
||
| Lecture 13 Surfaces |