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Saturday, December 27, 2014

Discovering chemistry with an ab initio nanoreactor.

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Lee-Ping Wang, Alexey Titov, Robert McGibbon, Fang Liu, Vijay S. Pande and Todd J. Martínez Nature Chemistry 6 ,  1044–1048  (2014) C...
Friday, December 26, 2014

How Electronic Dynamics with Pauli Exclusion Produces Fermi-Dirac Statistics.

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Triet S. Nguyen, Ravindra Nanguneri, and John Parkhill, arxiv:14115324v1 (2014) Contributed by Alán Aspuru-Guzik A very interesting pre...
Tuesday, December 23, 2014

Computational Chemistry: 2014 in numbers

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In 2014 we learnt that two of the germinal DFT papers (by Becke and Lee, Yang and Parr ) are amongst the top ten most cited scientific pap...

Two review articles for the general audience

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Contributed by Steven Bachrach . Reposted from Computational Organic Chemistry with permission n trying to clean up my in-box of article...
Thursday, December 18, 2014

Benchmarking Ab Initio Binding Energies of Hydrogen-Bonded Molecular Clusters Based on FTIR Spectroscopy

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Nicolai Bork, Lin Du, Heidi Reiman, Theo Kurten, and Henrik G. Kjaergaard  Journal of Physical Chemistry A 2014, 118, 5316-5322 Contribute...
Wednesday, December 17, 2014

Hypercubane: DFT-based prediction of an Oh-symmetric double-shell hydrocarbon

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Pichierri, F. Chem. Phys. Lett. 2014, 612, 198-202 Contributed by Steven Bachrach . Reposted from Computational Organic Chemistry with p...
Friday, December 12, 2014

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems

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Samuel T. Chill, Jacob Stevenson, Victor Ruehle, Cheng Shang, Penghao Xiao, James D. Farrell, David J. Wales, and Graeme Henkelman Journal ...