Most awful post title ever, I know, but maybe I’m still hooked on prof. Schaefer’s conference from two weeks ago. I went fishing on Sunday and although my luck was better this time (I caught four fish!) I spent a great deal of time tying hooks, untangling my line from others or even from my own. Whenever the knot became too complicated to solve I just cut the line and tied a new hook or floater.

Last week we had the visit of prof. H. F. Schaefer III here at Babes-Bolyai, that awarded him an honoris causa doctorate for his contributions to computational chemistry, which I must say have been groundbreaking and paradigmatic. Nevertheless his visit is not without controversy.

The Computational Chemistry List  (CCL) is a web based forum in which is possible to discuss basically every aspect regarding computational chemistry, from fundamental concepts to technical assistance, the latter being the most popular form of posting.

How low should we go?

In the last week there have been many stories related to the outbreak of a swine flu which has taken the life of approximately 150 people in Mexico. Of course this is no time to give into panic but to take action, mostly by keeping oneself well informed. It has also been the origin of many plot theories according to which the outbreak isn’t real but more of a diversion from other issues such as the world crisis.

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 […]

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;

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.

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.