Posts Tagged ‘Jan Jensen’

150,000,000 DFT calculations on 2,300,000 compounds!

Friday, July 5th, 2013

The title of this post summarises the contents of a new molecular database: www.molecularspace.org[cite]10.1021/jz200866s[/cite] and I picked up on it by following the post by Jan Jensen at www.compchemhighlights.org (a wonderful overlay journal that tracks recent interesting articles). The molecularspace project more formally is called “The Harvard Clean Energy Project: Large-scale computational screening and design of organic photovoltaics on the world community grid“. It reminds of a 2005 project by Peter Murray-Rust et al at the same sort of concept[cite]10.1007/s00894-005-0278-1[/cite] (the World-Wide-Molecular-Matrix, or WWMM[cite]10.1186/1758-2946-3-42[/cite]), although the new scale is certainly impressive. Here I report my initial experiences looking through molecularspace.org

(more…)

Combichem: an introductory example of the complexity of chemistry

Sunday, December 19th, 2010

Chemistry gets complex very rapidly. Consider the formula CH3NO as the topic for a tutorial in introductory chemistry. I challenge my group (of about 8 students) to draw as many different molecules as they can using exactly those atoms. I imply that perhaps each of them might find a different structure; this normally brings disbelieving expressions to their faces.

(more…)