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

Curved Aromatic molecules – 4 new examples

Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity

Interested in contributing?  Read more here

Interested in more? There are many ways to subscribe to CCH updates.


This work is licensed under a Creative Commons Attribution 4.0 International License.

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

Nano-Saturn: Experimental Evidence of Complex Formation of an Anthracene Cyclic Ring with C60

Readily Accessible Ambiphilic Cyclopentadienes for Bioorthogonal Labeling

Interested in contributing?  Read more here

Interested in more? There are many ways to subscribe to CCH updates.


This work is licensed under a Creative Commons Attribution 4.0 International License.

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

Interested in more? There are many ways to subscribe to CCH updates.


This work is licensed under a Creative Commons Attribution 4.0 International License.

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

Intramolecular London Dispersion Interaction  Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

Interested in contributing?  Read more here

Interested in more? There are many ways to subscribe to CCH updates.


This work is licensed under a Creative Commons Attribution 4.0 International License.

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

An Exceptionally Close, Non-Bonded Hydrogen–Hydrogen Contact with Strong Through-Space Spin–Spin Coupling

MD studies of simple pericyclic reactions

Interested in contributing?  Read more here

Interested in more? There are many ways to subscribe to CCH updates.


This work is licensed under a Creative Commons Attribution 4.0 International License.

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

The Molecular Structure of gauche-1,3-Butadiene:Experimental Establishment of Non-planarity

A Quintuple [6]Helicene with a Corannulene Core as a C5-Symmetric Propeller-Shaped π-System

Interested in contributing?  Read more here

Interested in more? There are many ways to subscribe to CCH updates.


This work is licensed under a Creative Commons Attribution 4.0 International License.

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

Beyond optical rotation: what’s left is not always right in total synthesis

DeePCG: A Deep Neural Network Molecular Force Field

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

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

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies

Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance 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

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

Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes

Antiaromatic compounds stabilized by benzenoid fusion
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

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

A Zwitterionic, 10 π Aromatic Hemisphere

Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell’s Formula Closely Approximates Multidimensional Tunneling at ≥250 K

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