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The "how to" of molecular modeling in education and research

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The May 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:...
The April 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:...
The March 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:...

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This post is inspired by a recent discussion with Paolo in the comments section of this post. So, you've found that the energy of your transition state (TS) is lower than your reactants (i.e. you have a negative activation energy). Don't panic, instead pretend...
Animation in Powerpoint One of the most accessed posts on this blog is Rotating molecules in Powerpoint.  I wrote the post more than a year ago, and had I written the post today it would be different thanks to a great free program called Screencast-o-matic....
In a previous post I summarized a paper using two programs: Prezi and Screencast-o-matic.  Both are free and easy to use.  The screencast above shows how I did it. Anyone can do this.I did this on a mac, so I used the earphones/microphone that came...

Within statistical mechanics a molecular property $X$ is computed by $$\left<{X}\right>=\sum^{states}_i X_i p_i$$where $X_i$ is the value of $X$ for energy state $i$ and $p_i$ is the probability of being in energy state $i$ with energy $E_i$:p_i=\frac{e^{-E_i/kT}}{\sum_i...