Wednesday, October 3, 2018

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 and Jan Jensen:

DeepSMILES: An adaptation of SMILES for use in machine-learning of chemical structures

Monday, September 3, 2018

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:

A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians

Wednesday, August 1, 2018

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 and Jan Jensen:

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

Spectroscopic Evidence for Aminomethylene (H−C̈−NH2)—The Simplest Amino Carbene

Longest C–C Single Bond among Neutral Hydrocarbons with a Bond Length beyond 1.8 Å


Interested in contributing?  Read more here

Wednesday, July 4, 2018

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:

Triplet-Tuning: A Novel Non-Empirical Construction Scheme of Exchange Functionals

Friday, June 1, 2018

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 and Jan Jensen:

Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water

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

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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