Sunday, June 30, 2013

Molecularspace.org

J. Hachmann, C. Román-Salgado, K. Trepte, A. Gold-Parker, M.A. Blood-Forsythe, L.R. Seress, R. Olivares-Amaya, A. Aspuru-Guzik, The Harvard Clean Energy Project Database
Contributed by +Jan Jensen

The Harvard Clean Energy project, lead by CCH editor Alán Aspuru-Guzik, has released the results of 150,000,000 DFT calculations on 2,300,000 compounds under the CC-BY license at www.molecularspace.org. The details of the calculations has been described in a 2011 Journal of Physical Chemistry Letters paper and will be described further in an upcoming paper.

The compounds in the database were selected as potential candidates for organic photovoltaics and the database contains HOMO and LUMO orbitals energies, and their difference, computed using various DFT functionals, which, in turn are used to estimate power conversion efficiency, the open circuit voltage, and the short-circuit current density using the standard Scharber model.

The HOMO and LUMO energies and gaps represent averages of several DFT methods and conformations and are calibrated against experimental data.  Details of this calibration are not given the 2011 JCP Letters paper, so they may appear in the forthcoming paper.

According to the website, molecularspace.org will soon be augmented by a designer module that "will allow you to help us design new materials. By following simple chemical rules and using our predictive model, you can help us develop new candidates for solar cell materials."

The calculations were made possible by using the World Community Grid managed by IBM.

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 Unported License.