Tuesday, January 17, 2017

Some quantum chemistry programming projects

If you really want to learn how a quantum chemistry algorithm works the only way is really to write it (or a simplified version of it) yourself. Daniel Crawford has made this wonderful page of projects that covers everything from harmonic vibrational analysis to coupled cluster (no DFT unfortunately).

It's geared towards C++ so this might also be a good way to learn that.  However, if you are familiar with python you should be able to complete the exercises in that language.


This work is licensed under a Creative Commons Attribution 4.0

Sunday, January 1, 2017

Computational Chemistry Highlight: December issue

The December 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:

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

Thursday, December 1, 2016

Computational Chemistry Highlight: 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:

ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost

Calculation of NMR Spin–Spin CouplingConstants in Strychnine

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

Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily


This work is licensed under a Creative Commons Attribution 4.0

Tuesday, November 1, 2016

Computational Chemistry Highlight: October issue

The October 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:

Automatic chemical design using a data-driven continuous representation of molecules


Expanding DP4: application to drug compounds and automation

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

Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily


This work is licensed under a Creative Commons Attribution 4.0

Saturday, October 1, 2016

Computational Chemistry Highlight: September issue

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 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:

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks




Friday, September 2, 2016

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 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, David Bowler, and Jan Jensen:

Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy


A Total Synthesis of Paeoveitol

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

Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily


This work is licensed under a Creative Commons Attribution 4.0

Monday, August 1, 2016

Computational Chemistry Highlight: July issue

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: 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:

Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes