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



Friday, July 1, 2016

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 CCH editors Steven Bachrach, David Bowler, and and Jan Jensen:

Systematic Error Estimation for Chemical Reaction Energies

Different approaches to creating (meta-GGA) DFT functionals

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, June 1, 2016

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 CCH editors Steven Bachrach, Tobias Schwabe, and and Jan Jensen:

Navigating molecular space for reaction mechanisms: an efficient, automated procedure