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The September 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...
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...
The July 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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SMILES and InChI are two notations that that can be used to compactly describe molecules.  As molecules get complicated SMILES and InChI are are great alternative to a chemical names but there are many other uses (see the end of this post for an example)....
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...
Recently a colleague of mine, Henrik, lamented that at a recent oral exam many first year students had no clue what a typical bond length in a molecule is.  I am not a big fan of memorizing something that can be easily Googled, but we're talking order...

Latest posts linking here

Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec (2018)Highlighted by Jan JensenEver since Aln Aspuru-Guzik and co-workers published their seminal paper there has been a flurry of activity on generative models, which is not surprising...
Noel M. OBoyle and Andrew Dalke (2018)Highlighted by Jan JensenThere's been a lot of work in the last few years on machine learning methods for suggesting molecules (see here and here for examples). Most of these "generative models" are trained using ...
These videos represent a lecture from my course Molecular Statistics that gives brief introduction to computing molecular properties with molecular dynamics.  The lectures are in Danish.  The lecture notes can be found here.  See also this blog...