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

Monday, October 2, 2017

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 Steven Bachrach, Jonny Proppe, and Jan Jensen:

Efficient DLPNO−CCSD(T)-Based Estimation of Formation Enthalpies for C‐, H‐, O‐, and N‐Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data


Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene

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

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)