|Posted on March 28, 2022 at 1:55 PM|
The DIPC offers research visits to Ukrainian scientists (from Ph.D. students to professors) and will cover travel and living expenses (for some months and a limited number of cases) for the candidates selected for the positions described on this webpage.
Elixabete Rezabal and I offer one...Read Full Post »
|Posted on June 18, 2021 at 3:20 AM|
There is a new Ph.D. position in the Quantum Chemistry Development group to work on the design of new density functional approximations. Rubén and I are looking for highly motivated candidates with a taste for method development in electronic structure theory. Candidates from all countries are welcome. Read the ad below and do not hesitate, apply for this position! We are looking forward to work with you!
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|Posted on February 16, 2021 at 3:45 AM|
The first article of 2021 has been accepted in Angewandte Chemie. The main author is Sílvia Escayola, who is doing her joint PhD between the DIPC (working with Dr. Eduard Matito) and the Universitat de Girona (Prof. Miquel Solà and Dr. Albert Poater). The work is a collaboration between these groups and photophysics group of Dr. Casanova (DIPC) and the group of Henry Ottosson.
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|Posted on January 8, 2020 at 10:10 AM|
Density Functional Theory (DFT) is indisputably the most widely employed electronic structure method, used in chemistry, physics, material science, biology and cross-field specialties. DFT is an exact theory but current density functional approximations (DFAs) fail to account for the breaking of chemical bonds, strongly correlated materials, transitio...Read Full Post »
|Posted on February 6, 2019 at 6:20 PM|
Are you interested in research? Do you want to work on the development of electronic structure methods? The DIPC offers a paid internship in Donostia to work with us.
Quantum mechanics provides the framework to treat molecular systems but its exact application for systems with more than two particles remains elusive. In practice, electronic structure simulations rely on approximate computational methods of variab...Read Full Post »
|Posted on March 12, 2018 at 8:45 AM|
The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight conformers. One of the main challenges in these large π-conjugated structures is identifying the most conjugated pathway because, among aromaticity descriptors, there are very few that can be applied coherently to this variety of conformers.
As a result of a joint colaboration withRead Full Post »
|Posted on February 20, 2018 at 7:10 AM|
Tetrahalodiboranes are enigmatic compounds, which are used for the doping of silicon with B+ ions for semiconductor device fabrication. Despite their lability and immense reactivity potential, the relative absence of tetrahalodiboranes is due to their difficult preparation, involving gas-phase synthetic steps. Recently, the first transition-metal complex of a diboranyl dianion has been prepared and characterized by the group ofRead Full Post »
|Posted on November 11, 2017 at 10:05 AM|
The so-called van der Waals (vdW) interactions are one of the weakest forces in nature and yet they govern the stability of molecules and materials, having an essential role in molecular recognition, the stability of the double-helical structure of DNA and molecular adsorption processes on surfaces, amongst others. So far, only a universal relationship between the van der Waals energy and the distance between two atoms or molecules was known, being widely used to model these interactions in p...Read Full Post »
|Posted on October 3, 2017 at 12:30 PM|
The energy usually serves as a yardstick in assessing the performance of approximate methods in computational chemistry. After all, these methods are mostly used for the calculation of the electronic energy of chemical systems. However, computational methods should be also aimed at reproducing other properties, such strategy leading to more robust approximations with a wider range of applicability.
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|Posted on March 5, 2017 at 11:15 AM|
Last year we published the first of series a three papers dealing with the separation of dynamic (weak) and nondynamic (strong) correlation. In that work, we put forward a global correlation indicator based on natural orbital occupancies. Now, with Eloy Ramos-Cordo...Read Full Post »