Computational Chemistry Highlights: 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 David Bowler, Esteban Vohringer-Martinez, François-Xavier Coudert, Mario Barbatti, Jan Jensen and Steven Bachrach:

Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+

Induced-fit catalysis of corannulene bowl-to-bowl inversion

Comparison of Ab Initio, DFT and Semiempirical QM/MM approaches for description of catalytic mechanism of hairpin ribozymes

Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K

The V state of ethylene: valence bond theory takes up the challenge

Branching Out from the Bisabolyl Cation. Unifying Mechanistic Pathways to Barbatene, Bazzanene, Chamigrene, Chamipinene, Cumacrene, Cuprenene, Dunniene, Isobazzanene, Iso-γ-bisabolene, Isochamigrene, Laurene, Microbiotene, Sesquithujene, Sesquisabinene, Thujopsene, Trichodiene, and Widdradiene Sesquiterpenes

Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures

Computational Study on the pKa Shifts in Proline Induced by Hydrogen-Bond-Donating Cocatalysts

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