Computational Chemistry Highlights: 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 Dean Tantillo, Marcel Swart, Martin Korth, Johannes Hachmann, Steven Bachrach, and Jan Jensen:

Water–Water and Water–Solute Interactions in Microsolvated Organic Complexes

First Principles View on Chemical Compound Space: Gaining Rigorous Atomistic Control of Molecular Properties

An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

Structural Revision of Cephalosporolide J and Bassianolone

Metal oxidation states in the oxygen-evolving computational challenge

Effect of Anharmonicity on Adsorption Thermodynamics

A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts

Quantum-Mechanical Evaluation of pi-pi versus Substituent-pi Interactions in pi Stacking: Direct evidence for the Wheeler-Houk Picture

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