• Computational Quantum Chemistry (Chem579)
• Computational Quantum Chemistry (Chem673)
• The Graduate fellows in K-12 Education (GK-12)
• Introduction to Quantum Chemistry
• General Chemistry (Chem141)

Computational Chemistry (CHEM 579)

This course aims to give students a thorough grounding in the main techniques used in modern computational chemistry. The course contains a lab component where the students will learn practical aspects of using GROMACS package. The last assignment will provide a chance for students to perform an independent programming or computational project related to their research interests and present a seminar to the class. An undergraduate course in Physical Chemistry is a prerequisite.
Please find more information on Prof. Slipchenko's group web site

Lab: Molecular Dynamics of Lysozyme in Water

Tutorial „Lysozyme in Water“ by Justin Lemkul
How to run GROMACS on Stelle? (Updated)
GROMACS 3.2 manual

Description	Job Script	Submit to PBS
Energy minimisation (use it insead of: mdrun -v -deffnm em)	em.csh	emsub.csh
NVT Equilibration (use it insead of: mdrun -deffnm nvt)	nvt.csh	nvtsub.csh
NPT Equilibration (use it insead of: mdrun -deffnm npt)	npt.csh	nptsub.csh
MD Simulation (use it insead of: mdrun -deffnm md_0_1)	md_0_1.csh	md_0_1sub.csh

Computational Quantum Chemistry (CHEM 673)

The course aims to give the students a thorough grounding in the main computational techniques used in modern quantum chemistry. The course covers the following topics: self-consistent field theory, potential energy surfaces, chemical insight from electronic structure calculations: analysis of wave function and molecular properties, dynamical and non-dynamical correlation, perturbation theory, configuration interaction, electronically excited and open-shell species, density functional theory. Lectured on selected topics and coordinated lab activities.
Please find more information on Prof. Slipchenko's group web site

The Graduate fellows in K-12 Education (GK-12)

The program organized by the National Science Foundation and coordinated by Purdue University is designed to bring leading research in science into the K-12 classroom. The goals of the program are to inspire transformation in the K-12 formal and informal learning environments and stimulate interest in science among students and teachers. We develop and present to the students a series of lectures and inquiry-based lessons for 8^th grade science class in Tecumseh Junior High School, Lafayette, IN.

Lesson Plan: Hands-on Modeling of Molecular Structure and Chemical Bonding (pdf)

Introduction to Quantum Chemistry

The Summer School on Computational Chemistry at Jackson State University (2007-2009).

Syllabus

Introductory Materials

Title	Handouts	Problems	Quizzes
Physical Constants	Handout 1		Placement Test
Calculation of Derivatives	Handout 2	Problem Set 1
Calculation of Derivatives (Cont'd)		Problem Set 2
Integration of the Elementary Functions	Handout 3
Basic Rules of Integration	Handout 4
Basic Rules of Integration (Cont'd)		Problem Set 3	Exam 1
Quantum Harmonic Oscillator	Handout 4	Problem Set 4

Useful Links

Wolfram Alpha—Computational knowledge engine. Simply type a function or equation and the engine solve it for you and draw the graph. Examples: x²-x-6=0, y=3*sin(π*x),

Differentiation
The Definition of Differentiation
The Notation of Differentiation
Rules of Differentiation and List of Derivatives

Integration
Wolfram Online Integrator—Tool for symbolic evolution of integrals; Examples: x², xsin(x), x²sin(x), xsin²(x)

Integration Rules
Wikipedia: Integral
Basic Integration Rules
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General Chemistry (Chem141)

The course was taught at Jackson State University.

The objectives of CHEM 141 are to develop students’ understanding of fundamental chemical concepts and principles, to develop their awareness of the significant role chemistry plays in modern society, and to stimulate curiosity about science.
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