We recently got notice of our paper being accepted for publication in the Journal of Inclusion Phenomena and Macrocyclic Chemistry . We are very pleased with this news! The paper’s title is “ Ab initio calculations of electronic interactions in inclusion complexes of calix- and thiacalix[n]arenes and block s cations ” and is being co-authored by Dr. Petronela Petrar, Prof. Dr. Kunsagi-Mate Sandor, the late Prof.

In science one thing is true and universal: We need funding. Here in Mexico the main source of funding comes from the National Council for Science and Technology (Consejo Nacional de Ciencia y Tecnología, CONACyT) which is an institution that depends directly from the federal government. Over the years different policies have prevailed and right now we are not looking into a good future.

The Joint Center for Sustainable Chemistry Research (Centro Conjunto de Investigación en Química Sustentable) was born in 2008 as a project between the Institute of Chemistry from the National Autonomous University of Mexico and the Chemistry School from the Mexico State Autonomous University aimed to the development of research in green and sustainable chemistry as well as that of human resources trained in the same areas.

As a scientist I believe the free share of information (which is not the same as to say of property) should prevail throughout the vastness of this global tool we have available. I’ve worked for private companies and I do believe in their right to keeping private the information they have invested in. But with SOPA there is an issue with freedom of speech and nobody wants to have their accounts monitored by a government, any government.

Due to extensive popular demand, I hereby make available the necessary files to run Molekel in its old 4.3 version . The program has been compiled to work under Windows 32 bit architecture. Just extract it and place the main folder (as provided here) in any location and run the .exe file located inside. You can generate a direct access to it from your desktop and it even includes a small icon to be used for this purpose.

Gina, my girlfriend, is a successful business woman who runs her own company, which implies she has to be pragmatic in order for her business to succeed efficiently.

What if you could convince people to help you doing your research on their spare time? What if you could convince a million people to contribute to a specific scientific effort without the need of recruiting them yourself?

I am frequently asked how to include an extra set of basis functions in a calculation or how to use an entirely external basis set. Sometimes this question also implies the explicit declaration of an external pseudopotential or Effective Core Potential (ECP). New basis sets and ECPs are published continuously in specialized journals all the time. The same happens with functionals for DFT calculations.

One of the most successful posts this blog has ever published was on certain nuances of the solvation calculations on PCM in G03. However there are some differences in the SCRF modules between G09 and G03 and I here present some of them as well as some tips to work with the new version. The SCFVAC keyword used to calculate the Gibbs Solvation Energy change is no longer available.

This title may sound like the one of an episode of the famous geeky sitcom The Big Bang Theory but it is not; it is in fact a far more interesting albeit less fun debate.

As I recently pointed out in an interview for a webinar titled The Future We Create , (sponsored by the Dow Chemical Co.) I believe we must clearly differentiate the concepts of Green Chemistry and Sustainable chemistry or we take the risk of confusing purpose and procedure ; instead, having them both clearly defined we can use their definitions as a working frame in order to solve the