Category Archives: Computational Chemistry

Computational chemistry development in research

August 11, 2011 – 11:00 pm

Imagine you are a professor in organic chemistry. You received financial support for a project, and you are ready to hire a Ph.D. student to make it happen. The project requires the synthesis of a new compound. Imagine you interview your best candidate. At the whiteboard, you present him with various problems of how to [...]

By Stefano Borini | Also posted in Computer Science, Opinion | Comments (1)

What makes the color of things ?

June 15, 2011 – 9:00 pm

Suppose someone gives you the chemical formula of a substance, such as and asks you the color this substance is expected to have. Is it possible to give an answer? In most cases, you may have an educated guess, but an accurate prediction is far from trivial: the color of a substance is decided at [...]

By Stefano Borini | Also posted in Natural compounds chemistry | Comments Off

New paper published on Journal of Physical Chemistry A

February 24, 2010 – 6:30 am

The paper I submitted some time ago at the Journal of Physical Chemistry A has been published: Borini S, Limacher PA, Luethi HP, “Structural Features Analysis and Nonlinearity of End-Cap-Substituted Polyacetylenes”, DOI: 10.1021/jp908439x I already wrote about the findings reported in this paper at the time it was accepted. It is a very nice paper, [...]

By Stefano Borini | Also posted in Articles, Personal | Comments Off

Nonlinear optics with polymers

December 19, 2009 – 10:44 am

Of the many things I posted, I never had the chance to write something about my direct scientific activity. Recently I worked on optical properties of polyenes. A paper has been published recently on Journal of Chemical Physics. Another one is submitted right now, and a third is in preparation. Molecules interact with light. This [...]

By Stefano Borini | Comments Off