Back to Romania

After two months of working at Pécsi Tudomanyegyetem in the research group of Prof. Kunsági-Máté Sándor, I go back now to my previous office at the Babes-Bolyai University in Cluj-Napoca, Romania. Working here at Pécs has been a stimulating experience as well as a very productive one. We managed to obtain enough data as to prepare a couple of papers, which should be ready for submission in about a month. Several calculations on the hosting properties of a selected series of calixarenes were performed in order to further shed light on their skeletal properties with and without guests. NBO calculations were also carried out to assess the bonding properties within these molecules. Most calculations were carried out at the HF/6-31G(d) level of theory and only some DFT (B3LYP) were performed for comparison only. We expect to further understand the mechanisms by which calixarenes work as molecular recognition agents.

Be this a public recognition of the Hungarian hospitality, specially that of Prof. Kunsagi Sandor.

Kösönöm!

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About joaquinbarroso

Theoretical chemist in his early thirties, in love with life and deeply in love with his woman. I love science, baseball, literature, movies (perhaps even in that order). I'm passionate about food and lately wines have become a major hobby. In a nutshell I'm filled with regrets but also with hope, and that is called "living".

Posted on August 31, 2009, in Computational Chemistry, Random thoughts and tagged , . Bookmark the permalink. Leave a comment.

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