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COMPUTATIONAL CHEMISTRY


Antonio J. Mota Ávila


Departamento de Química Inorgánica[link]
Facultad de Ciencias[link], Universidad de Granada[link]

Avenida de Fuentenueva s/n, 18002-Granada, Spain
e-mail: mota[ ]ugr.es
phone: (+34) 958 248595; fax: (+34) 958 248526

"Changing the World by changing some 'links' ..."



Welcome


'Hello World' is not only the most famous programmers' phrase but the human assumption of a strange, attracting needing of distilling our own projection beyond our very limited borders: 'to give life' to a machine in order to interact with it; something really 'magic'. I use it in my life for the same reason, as a Universal salutation protocol.

Changes have been, from the first moment, an ineluctable part of the Universe History. Heraclitus established an extremely simple but extraordinarily powerful law of change: all things go and nothing stays. I believe this. That changes are relied with the concept of existence itself. But, is there only one way for this Universe? Precisely, all the matter and energy moves and transforms in a pre-programmed form due to the strange, strong, and unpredictable forces developed at zero time, when 'nothing' meant 'something'. In other words, and extrapolating to this moment, the forces that are currently present in between all the matter and energy spread along the whole Universe will condition all what will happen from this moment to the end. In this sense all is written. Life, however, introduces severe changes over this pre-destined existence, mainly due to the apparition of intelligence as an ordering principle. It must have only a very very small influence, I agree, but it should not be underestimated. So, could life change the fine balance imposed by the Universe in order to get a new end for it?

From a new position, things perception changes. Sometimes drastically. This is one of the reasons that have made human reasoning to raise gorgeous scientific advances. I am sure that continuous and newer positioning will lead us to be able to make things never dreamt before. At a very very small and modest scale, chemistry is just characterized by changes. Changing links, molecules exhibit another properties and we observe another behaviours. And computational chemistry offer us the valuable possibility to easily change our point of view, acceding by this manner to positions never imagined or simply inaccessible. This feature confers to quantum chemistry a beautiful and powerful predictive tool that can give us some help for the most common chemical processes. Therefore, chemistry can modify things. Small things. Few things. But this is just a beginning. Computational chemistry goes beyond allowing us accessing to a 'magic', almost unknown, world. I am devoted to this amazing discipline.

I owe my dedication to this field to Roald Hoffmann's disciple Alain Dedieu, ex-member of the Laboratoire de Chimie Quantique at the Université de Strasbourg, Strasbourg, France. I am really grateful for his teaching and support to reach this fantastic land. Now, I am part of Professor Colacio's research group working on molecular magnetism, an exciting field that allows go beyond of simple structural problems, making electrons to interact with each other with the aim to obtain an extended and emphasized behaviour.

Hello, molecular world!

Antonio J. Mota, 2012


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Antonio J. Mota, 2012



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