Dr. Eduard Matito

Quantum Chemistry

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Conference Tour 2014

Posted on June 12, 2014 at 4:25 AM

This year research will take me to travel around the world. Literally :-) My trip starts on the 8th of August and I will be back in Girona the 7th of September. I will attend three conferences and visit a research group.


My journey starts in San Franciso. I will participate in the 248th ACS meeting in San Francisco where I will give two oral presentations:

 

  • August 12, 3:45 pm. Division of Computers in Chemistry. Quantum Chemistry Session. 
    "Multicenter Bond Index: A versatile tool to characterize electron delocalization and aromaticity".
  • August 14, 3:45 pm. Division of Computers in Chemistry. Quantum Chemistry Session. 
    “New stringent conditions for the cumulant matrix”.

 

The first talk summarizes our research on multicenter bond indices with Ferran Feixas and Miquel Solà: from the first works during Ferran's thesis, until our last papers on applications of these indices aimed to characterize agostic interactions and approximate multicenter indices. The second talk focuses on two new stringent conditions for the two-particle cumulant matrix. This work has been carried out with Eloy Ramos, Pedro Salvador and Mario Piris, and introduces two stringent conditions that the most sophisticated natural orbital functionals fail to attain. Interestingly, these conditions do not only reveal important limitations of current functionals but also suggest modifications to improve them.


After the ACS meeting I will fly to Chicago to visit Prof. David Mazziotti's group. Mazziotti is a renown specialist in the field of density matrices with whom I would like to discuss about our recent approximation for a third-order reduced density matrix. I will give a talk on Mazziotti's covering this topic. Our approximation works better than any other for the calculation of n-variate probabilities, but we have not used it yet in the calculation of electronic energies. It would be interesting to see whether our approximation can be used in this context as well. 


My third stop takes me to Vietnam. The Current Topics in Theoretical Chemistry workshop organized by Julia Contreras-Garcia, Andreas Savin and Ramon Carbó takes places in the city of Nha Trang. I have been invited to give a 45min presentation on Aromaticity. This lecture is a rather introductory talk on the subject, which also covers a few glimpses of my research on the topic over the last years. This workshop includes other interesting topics, including method development lectures by well-known experts such as John Perdew, Trygve Helgaker, Gustavo Scuseria, Jeppe Olsen or Weitao Yang, among many others. It will be a great opportunity to make new scientific connections and meet some current collaborators.


The last station is Turkey. I have applied for a talk in the 5th EuCheMS conference held in Istanbul. This conference is less theoretically oriented and, if chosen for an oral presentation, I will present a recent work on a new kind of materials known as electrides.


Altogether it will be a month tour around the world including four to five lectures, the opportunity to meet many researchers and, hopefully, establishing new fruitful collaborations. 


Update 29/06/2014. My talk "Characterization and Identification of Electrides" has been chosen for an oral presentation in the 5th EuCheMS conference.



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Dr. Eduard Matito (ematito[]gmail.com)

Donostia International Physics Center (DIPC).

Paseo Manuel de Lardizabal 4.

20080 Donostia (Euskal Herria), Spain.

Phone: +34943015341