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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...

Latest posts linking here

These videos represent a lecture from my course Molecular Statistics that gives brief introduction to periodic boundary conditions.  The lectures are in Danish.  The lecture notes can be found here.  See also this blog post.a. The boundary problemb....
 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...
Some time ago Google shut down the Share feature of Google Reader to push everyone onto Google Plus. Unfortunately, Google Plus is a bit of a walled garden (and also it sucks compared to FriendFeed, but that's not the issue here). Unlike Google Reader, it doesn't...