Dr. Eduard Matito

Quantum Chemistry


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Bonding Description of the Harpoon Mechanism

Posted on November 11, 2015 at 6:25 PM

The formation of molecules through the harpoon mechanism occurs from the interaction of two fragments, one with a low ionization potential (IP) and another that has a large electron affinity (EA). The reactants approach each other and, at a certain distance, an electron from the fragment with low IP harpoons the fragment with large EA, giving rise to a rapid electron-transfer process that is triggered by the Coulomb ...

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Review on Aromaticity and Electron Delocalization

Posted on September 6, 2015 at 12:00 PM

We have recently published together with Ferran Feixas, Jordi Poater and Miquel Solà a review on Chemical Society Reviews (from ...

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The Electronic Structure of the Al3 Anion: Is it Aromatic?

Posted on June 19, 2015 at 9:25 PM

Our first article since I joined the Basque Country has just appeared online. The work has been carried out in close collaboration with Txema Mercero, Jesus Ugalde, Fernando Ruiperez, Xabi Lopez and Ivan Infante. The paper deals with the aromatic character of Al3- in various electronic states. Highly-accurate ab initio calculations (CASSCF) were performed in the lowest-lying singlet, triplet...

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PhD Student position in Computational Chemistry

Posted on June 17, 2015 at 9:50 AM

PhD-student position available to perform the doctoral thesis in Donostia (Spain) under the supervision of Dr. Eduard Matito to work on some of the these subjects: (i) development of new DFT functionals; (ii) chemical bonding and aromaticity from electron delocalization measures. Dr. Matito works in the Donostia International Physics Center (DIPC) leading a group of four people that is part of a bigger laboratory working in diverse research subjects including method development, aluminum (III...

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NLOP-DFT awarded with the MINECO project

Posted on May 21, 2015 at 9:50 AM

In the last years we have been working together with Josep Maria Luis on the ability of density functional theory (DFT) to reproduce nonlinear optical properties (NLOP). We started by studing the so-called catastrophe of DFT to reproduce polarizabilities and second-order polarizability on long conjugated chains as the size of chain increases. We supervised together the Bachelor Thesis of Natalia Abulí and recently the Erasm...

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Hot paper published in Dalton Transactions

Posted on May 1, 2015 at 2:00 PM

Our article with Dr. Óscar Jiménez-Halla (Univ. Guanajuato, Mexico) was selected as one of the six hot articles published in Dalton Transactions in December 2014. In this paper, we performe...

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Next stage: Donostia

Posted on April 1, 2015 at 4:30 PM

At the end of 2013 I was awarded an ikerbasque fellowship. The position includes a five-year contract in the University of the Basque Country (Donostia delegation) and a very small startup budget. As a hosting group I chose the group of

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Electrides: Rare and Promising Compounds

Posted on March 25, 2015 at 5:05 PM

A few weeks ago we published our work on molecular electrides in Chemical Communications. The work has received some additional attention by Chemistry World, the blog from the Royal Society of Chemistry. In this post I will try to summarize the contents of our recently pub...

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AccuCT. Eloy's Marie Curie Project

Posted on March 20, 2015 at 5:30 PM

Eloy and I have been working together for the past two years. At some point, it occurred to us studying the first stages of the physical processes taking place in dye-sensitized solar cells (DSSC). It all started as a mere simple exercise to motivate young students to try computational chemistry research. Little by little, we have familiarized ourselves with the computational techniques used (there is still a long way to go) ...

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Finalist at the Marcial Moreno Mañas Lectureship award

Posted on February 2, 2015 at 3:25 PM

At the end of January the Marcial Moreno Mañas Lectureship award from the RSEQ (Spanish Royal Society of Chemistry) was conferred. I did not win the award but I was chosen among the three finalists, as stated here. Needless to say, I more than happy of this outcome. I shall keep trying :-)

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