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

Tunneling Control of Chemical Reactions: The Third Reactivity Paradigm

The Cope Rearrangement of 1,5-Dimethylsemibullvalene-2(4)-d1: Experimental Evidence for Heavy-Atom Tunneling

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: 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

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields

Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

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

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

The Parameter Uncertainty Inflation Fallacy

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

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?

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene

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: 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)

A few review articles

Intrinsic map dynamics exploration for uncharted effective free-energy landscapes

The Structure of the Elusive Simplest Dipeptide Gly-Gly

Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method

Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?

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: 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:

A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact.

Dynamic Effects Responsible for High Selectivity in a [3,3] Sigmatropic Rearrangement Featuring a Bispericyclic Transition State

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: 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,  Amelia Fitzsimmons, and Jan Jensen:

Synthesis of a carbon nanobelt

Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions

Progress in DFT development and the density they predict

Puckering Energetics and Optical Activities of [7]Circulene Conformers

Empirical D3 dispersion as a replacement for ab initio dispersion terms in density functional theory-based symmetry-adapted perturbation theory

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

Interested in contributing?  Read more here

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: 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, Michael Banck, and Jan Jensen:

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields

Local Fitting of the Kohn−Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

New CCH contributors wanted

Quantifying Possible Routes for SpnF-Catalyzed Formal Diels–Alder Cycloaddition
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: 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 CCH editors Steven Bachrach and Jan Jensen:

The Elephant in the Room of Density Functional Theory Calculations

Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand–Protein Interactions

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 CCH editors Steven Bachrach and Jan Jensen:

Towards full Quantum Mechanics based  Protein-Ligand Binding Affinities

Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion

Conformer-specific hydrogen atom tunnelling in trifluoromethylhydroxycarbene

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 CCH editors Steven Bachrach and Jan Jensen:

Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C6(CH3)62+

Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats

A Thermally Populated, Perpendicularly Twisted Alkene Triplet Diradical

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

Some quantum chemistry programming projects

If you really want to learn how a quantum chemistry algorithm works the only way is really to write it (or a simplified version of it) yourself. Daniel Crawford has made this wonderful page of projects that covers everything from harmonic vibrational analysis to coupled cluster (no DFT unfortunately).

It's geared towards C++ so this might also be a good way to learn that.  However, if you are familiar with python you should be able to complete the exercises in that language.


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 CCH editors Steven Bachrach and Jan Jensen:

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

Evidence of a Nitrene Tunneling Reaction: Spontaneous Rearrangement of 2-Formyl Phenylnitrene to an Imino Ketene in Low-Temperature Matrixes

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