Feb 212014
 

On next June 30th 2014 at 9:00 am there will be the opening of the XI Girona Seminar, this time devoted to “Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications”. Among the speakers there will be outstanding and renowned scientists such as Antonio M. Echavarren, Luis Echegoyen, Nazario Martín, Lai-Sheng Wang, Paul Geerlings and many others.

Girona Seminars are organized every two years by the Institute of Computational Chemistry and Catalysis. The first Girona Seminar was devoted to “Molecular Similarity”. It was held in S’Agaró in 1993 and was organized by Prof. Ramon Carbó-Dorca who also took care of the next five Girona Seminars. The VII Girona Seminar was organized by Profs. Ramon Carbó-Dorca, Miquel Duran, and Miquel Solà. From the VIII to the X Girona Seminar, the organizers were Drs. Miquel Solà, Pedro Salvador, and Jordi Poater. Now, for the XI Girona Seminar Dr. Sílvia Osuna has substituted Dr. Pedro Salvador. The presence of excellent speakers is a shared characteristic of all Girona Seminars. A summary of the most important lecturers is listed in the following lines (some scientists were present in different Girona Seminars but they are cited only once).

I Girona Seminar on Molecular Similarity. S’Agaró, June 1993. Leading scientists: Paul G. Mezey and Jerzy Cioslowski.

II Girona Seminar on Molecular Similarity. Girona, July 17-22, 1995. Leading scientists: David L. Cooper and Robert Ponec.

III Girona Seminar and 7th International Conference on Mathematical Chemistry, Girona, May 26-31, 1997. Leading scientists: Kimihiko Hirao and Serafin Fraga.

IV Girona Seminar on Molecular Similarity. Girona, July 5-7, 1999. Leading scientists: Josep M. Bofill and Jacek Karwowski.

V Girona Seminar on Molecular Similarity in honor of Prof. Haruo Hosoya, Girona, July 12-20, 2001. Leading scientists: Michael Dupuis, Seiichiro Ten-no, Ludwik Adamowicz, Janos Ángyán, and Paul L. A. Popelier.

VI Girona Seminar on Molecular Similarity, Girona, July 21-24, 2003. Leading scientists: Paul W. Ayers, Christopher J. Cramer, and Andreas Savin.

VII Girona on the Nature of the Chemical Bond, Girona, July 10-13, 2006. Leading scientists: Gernot Frenking, Gustavo E. Scuseria, W. H. Eugen Schwarz, Ove Christiansen, Manuel Yáñez, F. Matthias Bickelhaupt, and Itsván Mayer.

VIII Girona Seminar on the Aromaticity: Basics and Applications, July 7-10, 2008. Leading scientists: Alexander I. Boldyrev, Fernando P. Cossio, Klaus Ruedenberg, Paul V. R. Schleyer, Fernando Martín, and Patrick W. Fowler.

IX Girona Seminar on Electron Density, Density Matrices, and Density Functional Theory dedicated to Prof. Dr. Ramon Carbó-Dorca, Girona, July 5-8, 2010. Leading scientists: Weitao Yang, Werner Kutzelnigg, Ángel Martín-Pendás, Patrick Bultinck, Axel Becke, Stefan Grimme, Jesús M. Ugalde, Evert Jan Baerends, Joan Bertran, and David Tozer.

X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications, Girona, July 2-5, 2012. Leading scientists: Arieh Warshel (Nobel Prize 2013 in Chemistry), Paolo Carloni, Frank Neese, Martin Head-Gordon, Walter Thiel, F. Javier Luque, Luigi Cavallo, and Per E. M. Siegbhan.

The famous cookie of the VIII Girona Seminar designed by Dr. Pedro Salvador

Arieh Warshel in the X Gironar is the only lecturer awarded with a Nobel Prize that has attended a Girona Seminar till now.

Nov 102010
 

The IX Girona Seminar has been a pioneering conference in the sense that new communication technologies were incorporated in order to open it to anybody in the net. In this way, from today it is possible to watch any of the given talks of the Seminar by just connecting to this link and searching for a specific scientist or topic. Enjoy the high scientific level met in Girona this last summer.

Nov 022010
 

A l’últim número de la revista Engega de la Universitat de Girona, hi surt una entrevista amb el Prof. Evert Jan Baerends de la Vrije Universiteit Amsterdam.
Baerends

Prof. Dr. Evert Jan Baerends és un dels investigadors més destacats en el camp de la química teòrica i computacional actual. Va ser ell que en els anys 70 va iniciar un seguit d’estudis que van permetre el desenvolupament de la teoria del funcional de la densitat tal com la coneixem avui en dia. Sense el seu treball pioner no disposaríem avui d’una eina tan essencial per la química computacional com és la teoria del funcional de la densitat. A més, amb el seu mestratge el Prof. Baerends ha contribuït decisivament a la formació d’investigadors que han fet contribucions molt rellevants en el camp de la química teòrica, ha establert una xarxa de col·laboracions internacionals sòlida, i el que també és molt important, ho ha fet gràcies al seu esperit crític, un entusiasme sense fi, una capacitat de treball molt alta, i una motivació per treballar en equip envejable. Tot plegat ha contribuït a fer avançar la frontera de la ciència i a aixecar el nivell de la química teòrica europea i mundial.

El Prof. Baerends ha donat sempre suport als químics teòrics gironins, implicant-se en la seva formació i participant de manera destacada en els Girona Seminars, reunions bianuals organitzades per l’Institut de Química Computacional. A ell li devem, per tant, part del mèrit d’haver contribuït a millorar la qualitat de la recerca de l’Institut de Química Computacional, del Departament de Química i de la Facultat de Ciències.

L’entrevista li van fer al mes de juliol quan era present al IX Girona Seminar, i és disponible en aquest enllaç.

Aug 092010
 

We have recently hosted the IXth Girona Seminar, which had Density Functional Theory as one of the topics. One of the things that came up was the popularity of current density functionals, and how these could be used to generate a “consensus” DFT method by taking a linear combination of a number of popular DFT methods.

This “consensus” method will probably be more accurate than the GFSRPM method that was also revealed during the conference, and therefore we have setup a popularity poll for density functional methods for the year 2010.

The number of density functionals is limited by choice to 20, with 5-10 places reserved for additional suggestions; in future editions this may be extended. Please add your choice for the best (and worst) density functional at:

http://bit.ly/cQPX2w

The poll is open until Oct. 1 after which a ranking will be made.

Jul 102010
 

Avui dissabte, el diari El Punt publica una entrevista al Prof. Axel Becke, de la Dalhousie University de Canadà, feta durant el IX Girona Seminar celebrat durant aquesta darrera setmana. El Prof. Becke és un dels creadors d’una de les metodologies més emprades per la simulació i predicció d’experiments químics (DFT – B3LYP), metodologies tractades durant la present edició del Girona Seminar. A banda de valorar el congrés, parla de la importància de la química computacional per l’avenç de la societat.

Jul 102010
 

Ahir el Telenotícies del migdia i vespre de Televisió de Girona es va fer ressò del IX Girona Seminar. A banda d’imatges dels ponents dins la Fontana d’Or, inclous valoracions per part del director del congrés, Prof. Miquel Solà, i dos assistents, el Dr. Carles Curutchet de la Universitat de Girona i el Prof. Ángel Martín-Pendás de la Universidad de Oviedo.

Jul 092010
 

Let me just in a couple of minutes say a few words to close the Seminar. On behalf of the organizing committee (Lluís Blancafort, Pedro Salvador, Jordi Poater and myself), we thank all people that have taken care of the organization. Let me start with Miquel Duran, Jordi Poater and Sílvia Simon who took care of dissemination of the Seminar. Everythign has been recorded and will be kept in the University records for future use. Then Mrs. Carme López that did all administrative work and organized all the excursions, lunches and dinners. And also we have to mention here Dani Masó who was in charge of everything related with computers, wifi, microphones, projector and so on together with Marc Garcia and Verònica Postils that assist all of us during the Seminar and did a excellent job. Last but not least the younger members of the IQC who also helped a lot during talks.

I have to say also that as organizers we are very grateful to all the speakers for the excellent talks they delivered. We have had very inspiring conferences and interesting discussions during the Seminar. Let me mention those many talks that discuss how to find good DFT approximations to exact solutions and in this case we have found the H2 molecule in all its guises (ground, excited states and ionized situations). As Prof. Evert Jan Baerends has said “H2 seems to be popular in this conference”. In this respect, also the harmonium atoms have been quite fashionable and they look as promising future systems as benchmarks for new DFT methods. We have seen a number of new functionals that perform quite well, improving current functional in many aspects and for sure they will have a relevant role in the near future. Who is going to win the race? Nobody knows but it is likely that some of the new functionals presented here may lead the race in the near future. On the other hand, we have had also several talks on approximations that have to be done to deal with large molecular aggregates (quantum dots, photosynthetic proteins or DNA-protein complexes) and we have seen the problems that appear when dealing with such large systems, in particular, the relevance of taking into account the dispersion corrections in a good manner (very important matter). Then, we have had several conferences on how to obtain accurate excitation energies in the framework of the time-dependent DFT and the problem associated to charge transfer transitions. Related to this latter subject we have seen the difficulties that appeared when electronic excited states of f-metal species have to be computed. Also the role of the so-called Conceptual DFT to provide chemical reactivity indicators has been put forward during the Seminar, and in particular, the dual descriptor has been analyzed by several speakers. The problem of partition the space to get atomic charges, generalized delocalization indices, domain averaged Fermi holes (also a very popular tool for bonding analysis among the speakers of the congress) and local spin has been also discussed. This is an important issue that is probably not fully clarified yet and deserves more attention. Finally, some talks related to the analysis of the chemical bond and aromaticity (the two previous topics of the Girona Seminar) have been presented, in particular, we have known about hypervalent or hypercoordinated carbon species and carbones, silylones and related species. The posom function discussed this afternoon is also a fascinating matter.

I find all these talks very inspiring and I am sure we have got many ideas to work for the next years. It is clear from your talks that the present and future of DFT looks brilliant. Using the words of Prof. Andreas Saving this morning although we have not achieved yet paradise, we are approaching to it.

So, we really hope that you enjoyed the Seminar as we did. Let me just finish making a last two announcements. First, let me invite you to visit our web site and look for (photos & videos). Second, as you know every two years we organize the Seminar and in July 2012 we will celebrate the X Girona Seminar. We do not know which the main topic of the conference will be yet, but I guess we should try to organize something a little bit special and I hope you can join us in this X Girona Seminar!

Jul 092010
 

El Prof. Dr. Jesus Ugalde, de la Euskal Herriko Unibertsitatea de Donosti, també ha fet una valoració molt positiva del IX Girona Seminar. Ha parlat amb un molt bon català dels sistemes tractats en el seminari, i la importància dels impostos de la gent destinats a aquesta recerca per tal de formar les properes generacions i fer avançar la societat.

Jul 082010
 

El Prof. Dr. Miquel Solà, director del IX Girona Seminar, ha fet una valoració final de congrés, destacant l’elevat nivell de les xerrades científiques. En Miquel també parla de la propera edició, la desena, d’aquí a dos anys. Falta decidir la temàtica, que podria ser propietats magnètiques, sistemes biològics, estats excitats,… falta decidir-ho, però de ben segur que serà una edició especial pel fet de ser la desena.