Georgia Tech's Summer Lectures Series in Theoretical Chemistry

I just came across this set of lectures in theoretical chemistry:

"The following lectures were presented as part of Georgia Tech's Summer Lectures Series in Theoretical Chemistry, for new graduate students and for participants in Georgia Tech's Research Experiences for Undergraduates (REU) program sponsored by the National Science Foundation. These lectures focus on electronic structure theory and were prepared by the Sherrill research group. The lectures are being made publicly available in the interests of enhancing education in theoretical and computational chemistry."

Building guess for transition states in GaussView

Videos made by Luca De Vico

Video lectures on basis sets and potential energy surfaces by Luca De Vico

Video lectures by Luca De Vico:
Basis sets: an introduction


Optimization techniques: an introduction - part 1


Optimization techniques: an introduction - part 2


Optimization techniques: an introduction - part 3

Peer instruction questions for very basic molecular quantum mechanics

As I mentioned in my previous blog post I this year I made some screencasts of lectures to free up time for peer instruction questions.  Here are the peer instruction questions I used.

Peer instructions questions for basic quantum mechanics from molmodbasics

This time I tried Socrative for voting, which allows students to type in short answers to questions.  I can then select some of the questions and have students vote on their favorite.  This is what's happening in slide 13 and 23.

You'll notice I also made use of Molecule Calculator, which is introduced here.  Next year I have to remember also to assign the MolCalc intro video.




This work is licensed under a Creative Commons Attribution 3.0 Unported License.

Very quick introduction to molecular quantum mechanics for simple systems

My guest lecture in the course Unifying Concepts in Nano-Science back in 2009 somehow turned into a regular gig.  This year I made a few more screencasts of parts of my lecture to free up time for peer instruction questions during the lecture period:

a. A brief motivation for the Schrödinger equation
b. Four simple examples of the Schrödinger equation
c. Solutions to the Schrödinger equation for three simple systems
d. Changes in quantum states and spectroscopy: a simple example
e. Tunneling and scanning tunneling microscopy

The simulations are done using a free program called Molecular Workbench. Once you have installed Molecular Workbench you can download the list of simulations here.

2012.09.07 Update: The slides used in the video and the peer instruction questions can be found here


This work is licensed under a Creative Commons Attribution 3.0 Unported License.

Computational Chemistry Highlights: August issue

The August issue of Computational Chemistry Highlights is out.

CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.

Table of content for this issue features contributions from CCH editors Steven Bachrach, Victor Guallar, and Jan Jensen:

Effect of Hydrogen Bonds on pKa Values: Importance of Networking

Refinement of protein structure homology models via long, all-atom molecular dynamics simulations

Transition states of native and drug-resistant HIV-1 protease are the same

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