Monthly Archives: March 2009

MolMod ’09

I’ve decided what will my topic be this edition of Molmod! Some years ago, back at UNAM, we published a paper entitled: “Phosphane Free Heck couplings catalyzed by Pd(II) Fluorinated Aniline Complexes of the type trans-[PdCl2(NH2ArF)2]” In this paper we calculated the electronic structure and bonding properties of the fluorinated ligands as a mean to assess the trends observed in the catalytic activities of the different Pd(II) complexes. The reference is a bit old, I know, but my most recent work has already been presented in this forum, and my current research is only a couple of months old so I don’t have too much data as to conclude anything on the current hypothesis.

The full reference is listed below and it may be accessed through any specialized web journal service (upon subscription) or by direct request to the author 🙂

Journal of Molecular Catalysis A: Chemical 247 (2006) 65–72
Oscar Baldovino-Pantaleon, Joaquın Barroso-Flores, J.A. Cogordan, Simon Hernandez-Ortega, Ruben A. Toscano, David Morales-Morales

Density Functional Theory

Once again I’ve run into the same ‘ol discussion: why DFT is better than HF. Of course DFT  has some advantages over HF in many cases, the inclusion of electron correlation through a parametrized functional being only one of them. What bothers me are the somewhat bogus statements that DFT defenders use; for instance, it’s not hard to listen to someone say DFT is superior to ab initio methods because the electron density is a tangible (?) entity, whereas a wavefunction has no physical meaning. It seems to me-though I’m not a physicist-that its rather common in physics to spend a lot of time trying to find a mathematical entity from which all the physical information of the system can be extracted, such as a partition function (statistical mechanics), a state function (thermodynamics), a Lagrangian (classical mechanics), etc. So what if a wavefunction has no physical meaning per se? That shouldn’t be the issue to choose DFT over HF.

Let us not get carried away by over used methods like B3LYP, which has proven to be a good hybrid functional but in no way is omnipotent as many seem to believe. Every day, new and improved functionals are being published worldwide, the problem is their inclusion in available codes takes a long time. The availability and ease-of-use of many comp. chem. codes is growing more rapidly than the proper instruction of the underlying methods. To me the choice is either a matter of computational convenience or a consequence of what I’m trying to assess at the moment.

Molmod ’09 at Babes-Bolyai University

Since January ’09 I’ve been working in Romania as a researcher at the Babes-Bolyai University in the group of Prof. Dr. Ioan Silaghi-Dumitrescu, who is the organizer of the Molmod conferences. This year it will be the third time this conference takes place and for the third time I will be participating in it, only this time I was also appointed as part of the scientific committee.  Two of the speakers are Prof. Paul Mezey and Prof. Odon Farkas  who have made outstanding contributions to the fundamental understanding of computational chemistry as well as their software applications.

As for my participation I’m still to decide the topic since my current research hasn’t generated enough data yet. I will have to resort to a previous publication of mine.

A new beginning

This is the first post on this new blog of mine. Other blogs I’ve participated/created are displayed below; they both reflect what have been major interests in my life: movies and food. For years I’ve been reluctant to have a personal more professional blog but I think the time has come to start building a presence on the web regarding my activities for whomever might find them interesting or useful, and even if nobody does, this may become a good reference point to my work and interests. I now face the question about merge my different blogs into one, would that be useful? if so, how to do it?

Other blogs of mine:

Movie reviews

Food reviews

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