Monthly Archives: January 2012

www.CCIQS; The (not-quite) official website


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.

I have found through the statistics page in this blog that CCIQS is a somewhat popular search term but unfortunately there is still no website available due to some technical dificulties. Therefore I here upload the link to our proto-website (only Spanish for the time being, sorry)

I hope this helps people find some info about what we do and how to get in touch with us. Opportunities for scholarships are available both for graduate and undergraduate students. If you are interested in working with us, please get in touch with the researcher of your choice and ask for any available positions; we look forward to having more students to interact with!

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Stop SOPA


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. Please read “1984” by George Orwell to have a better understanding of how false security and safety is not worthy of a captive society under surveillance.

You have all gained something by the free share of knowledge in this blog, as I’ve had from other online resources such as the CCL. If SOPA is passed, then I, we, may not be able to provide help with the use of commercial software such as Gaussian, for instance, and the progress of science would be directly hurt.

I do not endorse piracy. Private companies are entitled to profit as a return of their investments. But laws such as SOPA would only hurt those trying to make the most out of the largest communication media ever created in the history of mankind, while doing little to protect investors and developers. Many are the examples of developments arising from public effort: Wikipedia; Linux; OpenGL; The GNUproject. Open share of ideas have brought this and many other resources which ultimately result in the development of science and technology. Please read this article (in Spanish) by Dr. Alejandro Pisanty, a former teacher of mine at the Chemistry School. He was the head of the Academic Computing Services at UNAM, and one of the founders of the Computational Chemistry List (CCL); He most definitely knows a thing or two about information technologies.

It should be clear that the openness of the Internet has clear advantages as seen a year ago when the people from Tunisia got organized online and got rid of a dictatorship. Control of communication is a common treat of fascist and authoritative regimes. Information set them free.

Please rate/like/comment this post if you are also against SOPA and for the freedom

of speech over the Internet.

http://sopastrike.com/strike/

Download, yes, download Molekel 4.3 (WinXP). Happy New Year!


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.

Also, the manual in pdf format is included; in it you can find the proper citation which must be included in any publication that makes use of Molekel. Just in case you can’t find it, here it is:

MOLEKEL 4.3, P. Flükiger, H.P. Lüthi, S. Portmann, J. Weber, Swiss Center for Scientific
Computing, Manno (Switzerland), 2000-2002.
Stefan Portmann & Hans Peter Lüthi. MOLEKEL: An Interactive Molecular Graphics Tool.
CHIMIA (2000) 54 766-770.

Now some considerations:

  1. This is an old program. It was generated back in the WindowsXP days, so it wouldn’t be a surprise if it doesn’t work in more recent platforms or under any other 32 bit OS.
  2. The manual is included. Please read it. This blog is not Molekel’s help desk; I may help but I can’t solve everything, I just don’t have the time for it.
  3. I didn’t participate/collaborate/helped or got involved in any way in the development of this program, i.e., don’t shoot the messenger. The Molekel homepage is: http://molekel.cscs.ch/wiki/pmwiki.php
  4. I strongly recommend to make use of the NEW version. A bit more obscure but also great once you figure it out, plus there is available support for it from the actual developers.
  5. I also strongly recommend to look over the internet for other visualization softwares. I don’t recall having reviewed any in this blog. Perhaps some other time.
  6. Since this is not my development I will remove it from the server upon the request of the rightful owners A.S.A.P! My guess is they wont mind all that much since its an old version and it was given away for free from their server anyway.
  7. I can’t think of anything else to put on this list right now but I reserve the right to come back to it and add something more. I just don’t want any trouble.

So, here it is! Right click on the link and download it; Use it to generate nice plots of your orbitals, densities, electrostatic potentials, etc. Consider this a Happy New Year’s gift!

Molekel4.3.win32 (zip)

Rate and comment this and all the other posts you find interesting in this blog. Please!

UPDATE: Thanks to Yuekui Wang for the following information.

This copy doen’t work on some WinXP machine with ATI monitor card. The original copy is still available on the cscs web site. Download link is as follows:
ftp://ftp.cscs.ch/out/molekel/molekel_4.3
It works fine on many macjines, I am sure.

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