The course will consist of one lecture and one hands-on computational lab per week. There will be one midterm ( worth 30%), 4 computational assignments (30%), 2 reviews of papers from the scientific literature (10%) and a major computational project (30%).
Week 1, Jan. 10,13,15,17.
Lectures: Potential Energy Surfaces, Molecular Mechanics
Lab: Molecular Mechanics
Week 2, Jan. 22,24.
Lectures: Introduction to Molecular Orbitals
Week 3, Jan. 27,29,31.
Lectures: Semi-empirical MO Methods, One Electron Properties
Lab: Introduction to Gaussian and GaussView
Week 4, Feb. 3,5,7.
Lectures: Basis sets, Geometry Optimization
Lab: Aromaticity
Week 5, Feb. 10,12,14.
Lectures: Calculating Vibrational Frequencies
Lab: Vibrational Frequencies
Week 6, Feb. 17,19,21.
Lectures: Geometry Optimization (concluded)
Lab: Transition States
Week 7, Feb. 24,26,28.
Lectures: Electron Correlation, Density Functional Theory
Lab:
Week 8, Mar. 3,5,7.
Lectures: Model Chemistries, Thermochemistry
Lab:
Week 9, Mar. 17,19,21.
Lectures: SCF Convergence
Midterm.
Lab: Term projects
Week 10, Mar. 24,26,28.
Lectures: Solvation
Lab: Term projects
Week 11, Mar. 31, Apr. 2,4.
Lectures: Excited States
Lab: Term projects
Week 12, Apr. 7,9,11.
Lectures: MM/QM calculations
Lab: Term projects
Week 13, Apr. 14,16,18.
Lectures: Biochemical Molecular Modeling
Lab: Term projects
Week 14, Apr. 21,23.
Lab: Term projects
Finals Week 14, Apr. 30, May 1,2
Student presentations of term projects