Proteins and Wave Functions

Molecular Electromagnetism - A CompChem Approach

Erratum to (10.34) - missing ^ on the excitation and de-excitation operators
6 years ago
Molecular Modeling Basics

Computational Chemistry Highlight: 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 th...
8 years ago
QMVIEWS

Machine Learning - Great fun
9 years ago
Science. Shared. Data.

The basis set project continues - In the last blog post, we were discussing both the saturation and the contraction. In the end, I've settled on a (26s16p12d2f) basis set for the aug-cc-pV...
11 years ago
Computer and Chemistry

Setting up a computational cluster (HPC), part 1 - So by the power elimination I got put in charge of administration/setup of the local cluster system for the theoretical/computational chemistry departmen...
11 years ago
Computational Biochemistry

Slides from my PhD defence - https://dl.dropboxusercontent.com/u/17435887/talks_and_posters/phd-def.pdf
12 years ago
Python in Chemistry

Howto figure out whether two lists have any elements in common - While working with FragIt I had to figure out whether two lists had some elements in common (it does not matter which!) and I came up with the following pi...
12 years ago
CentOS n00b

Compiling BOOST with custom GCC location - Compiling BOOST on our shared cluster running CentOS 5 is always a pain in the neck. The default GCC version is 4.1, so compiling programs with just the de...
13 years ago
Simply P450s

Your first talk at a conference - Here follows my personal view (ramblings) on how a first talk at an international conference can be, and what you can do to make the best out of it. This i...
13 years ago

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Interesting blogs

Henry Rzepa

Molecular structure representation of sulfur-nitride systems: Are Lewis structures useful here? - I posed this question back in 2010: “(Almost) 100 years of Lewis structures: are they still fit for purpose?”. I was reminded of this when I came across ...
4 days ago
Computational Chemistry Highlights

Modeling Reaction Feasibility to Identify New Opportunities for Sigmatropic Rearrangements - Jordan P. Liles, Nicholas Casetti, Thijs Stuyver, Connor W. Coley (2026) Highlighted by Jan Jensen One thing I tend to go on and on about the is the deart...
1 week ago
Noel O'Blog

ANNalog at ACS Fall 2026 Chicago - Earlier this week, I presented on Wei Dai's work on ANNalog at ACS Fall 2026 in Chicago. ANNalog is a generative model that takes an input SMILES string ...
1 month ago
Chemical Quantum Images

Upcoming postdoc opening - *Advance notice for a postdoc opening in the Plasser group:* Applications are invited for a postdoctoral research associate position at the interface be...
8 months ago
Computational Organic Chemistry

dJ-DP4 and iJ-DP4: including coupling constants - I have written quite a number of posts on using quantum mechanics computations to predict NMR spectra that can aid in identifying chemical structure. Perha...
7 years ago

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