Monday, September 4, 2017

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 Steven Bachrach and Jan Jensen:

How Large is the Elephant in the Density Functional Theory Room?


Tuesday, August 1, 2017

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 Steven Bachrach, Jesper Madsen, Dries Van Rompaey, and Jan Jensen:

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1−86)





Monday, July 3, 2017

Computational Chemistry Highlight: June issue

The June 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 Steven Bachrach and Jan Jensen:

A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models


Thursday, June 1, 2017

Computational Chemistry Highlight: May issue

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: 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 Steven Bachrach,  Amelia Fitzsimmons, and Jan Jensen:

Synthesis of a carbon nanobelt




Tuesday, May 2, 2017

Computational Chemistry Highlight: April issue

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: 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 Steven Bachrach, Michael Banck, and Jan Jensen:

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields



Saturday, April 1, 2017

Computational Chemistry Highlight: March issue

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: 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:

The Elephant in the Room of Density Functional Theory Calculations

Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand–Protein Interactions

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

Wednesday, March 1, 2017

Computational Chemistry Highlight: February issue

The February 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:

Towards full Quantum Mechanics based  Protein-Ligand Binding Affinities


Wednesday, February 1, 2017

Computational Chemistry Highlight: January issue

The January 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:

Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C6(CH3)62+


A Thermally Populated, Perpendicularly Twisted Alkene Triplet Diradical


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, 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)