Monday, April 2, 2012

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 the March issue featuring contributions from CCH editors Patrik Rydberg, Steven Bachrach, and Jan Jensen:

Finding Density Functionals with Machine Learning

Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-Extended Carbon Nanoring

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
Effects of Ethynyl Substitution on Cyclobutadiene

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Numerical Errors and Chaotic Behavior in Docking Simulations

Regiolone and Isosclerone, Two Enantiomeric Phytotoxic Naphthalenone Pentaketides: Computational Assignment of Absolute Configuration and Its Relationship with Phytotoxic Activity

The Energy Computation Paradox and ab initio Protein Folding

Entropic Intermediates and Hidden Rate-Limiting Steps in Seemingly Concerted Cycloadditions. Observation, Prediction, and Origin of an Isotope Effect on Recrossing

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

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