Tuesday, May 1, 2018

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 and Jan Jensen:

Hunting for organic molecules with artificial intelligence: Molecules optimized for desired excitation energies

Sunday, April 1, 2018

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 Steven Bachrach, Jesper Madsen, and Jan Jensen:

Planning chemical syntheses with deep neural networks and symbolic AI



Comprehensive theoretical study of all 1812 C60 isomers

Interested in contributing?  Read more here

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

Thursday, March 1, 2018

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 Steven Bachrach and Jan Jensen:

Automated Transition State Theory Calculations for High-Throughput Kinetics


Thursday, February 1, 2018

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 Steven Bachrach and Jan Jensen:

Rational Density Functional Selection Using Game Theory

Monday, January 1, 2018

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 Steven Bachrach and Jan Jensen:

Efficient prediction of reaction paths through molecular graph and reaction network analysis


Friday, December 1, 2017

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 Steven Bachrach and Jan Jensen:

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O




Interested in contributing?  Read more here

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, November 1, 2017

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 Steven Bachrach, Theo Keane, Jesper Madsen, Ravi Kumar Venkatraman, and Jan Jensen:

An automated transition state search and its application to diverse types of organic reactions





More applications of computed NMR spectra

Interested in contributing?  Read more here

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