MolCalc and the ideal gas enthalpy and entropy contributions

Here are two videos in which I introduce the enthalpy and entropy contributions for an ideal gas with two concrete examples illustrated using MolCalc. The videos are part of a series that I am working on.


This work is licensed under a Creative Commons Attribution 4.0 International License.

Illustrating enthalpy, entropy, and free energy changes using MD

Here is a video I made that uses an MD simulation I found on Youtube to illustrate enthalpy, entropy, and free energy changes. I also use the simulation in these two videos (here and here) to illustrate enthalpy and entropy changes separately.  The videos are part of a series that I am working on.



This work is licensed under a Creative Commons Attribution 4.0 International License.

Illustrating energy states and estimating enthalpy changes

Here are two videos in which I use Jmol and Molecular Workbench to illustrate energy states and MolCalc to estimate enthalpy changes. The videos are part of a series that I am working on.


This work is licensed under a Creative Commons Attribution 4.0 International License.

Chemical Calculators and homework problems

Tl;dr: I am looking at questions posted at Reddit's Chemhelp page to see how many can be helped by freely available computational tools. You can see the ongoing experiment here.

Before the general availability of conventional pocket calculators every chemistry student has to be able to compute the values of common mathematical functions such as square roots and logarithmic functions by hand or slide rule. Now we no longer teach this skill which frees up time to focus on chemistry and we can assign harder problems or more problems involving such functions because they can be solved much faster with a calculator.

However, there are now several software packages and phone-apps that can solve chemical problems such as chemical nomenclature or balancing chemical reactions.  However, we are not making use of these tools and spending an inordinate amount of time teaching these concepts. Concepts which are becoming the chemical equivalent of the square root function.  Perhaps we could focus on more interesting chemical problems and leave the memorization and other tedious tasks to the computer. I think chemistry would become a more interesting subject as a result.

To test how far along we are on this path, I am looking at questions posted at Reddit's Chemhelp page to see how many can be helped by freely available computational tools. You can see the ongoing experiment here.

UPDATE 2013.12.25: ... and here on Yahoo Answers.

Please join me!


This work is licensed under a Creative Commons Attribution 4.0 International License.

2013 Nobel Prize Lectures in Chemistry

You can also get Warshel's lecture slides here

Illustrating dynamic equilibrium

Here is a video in which I use Molecular Workbench to illustrate dynamic equilibrium.  The video is part of a series that I am working on.


This work is licensed under a Creative Commons Attribution 4.0 International License.

Computational Chemistry Highlights: November issue

The November 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 and Jan Jensen:

Comparison of Molecular Mechanics, Semi-Empirical, Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein−Ligand Interactions

Predicting Kinetically Unstable C-C Bonds from the Ground-State Properties of a Molecule

Tunneling control of chemical reactions: C-H insertion versus H-tunneling in tert-butylhydroxycarbene

Interested in more? There are many ways to subscribe to CCH updates.