|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|
|Posted on February 18, 2017 at 1:10 PM|
For a system of fermions subject to one and two-particle forces the exact energy can be completely expressed in terms of the second-order reduced density matrix (2-RDM). Many authors have attempted to calculate the ground-state energy from the 2-RDM because it is a much simpler object than the electronic wavefunction. The use of the variational method to calculate the energy of a system involves the modification of the 2-RDM subject to the N-representability conditions. Among them, the contra...Read Full Post »
|Posted on November 11, 2016 at 11:10 AM|
The concept of electron correlation goes back as far as 1934, to the early stages of quantum-mechanics methods development, before the advent of coupled-cluster, CASSCF or density functional methods. Initially it was defined as the energy difference between the exact result and the Hartree-Fock energy bu...Read Full Post »
|Posted on May 6, 2016 at 3:25 PM|
Aromaticity is an ubiquitous term in chemistry referring to the cyclic electron delocalization that leads to energy stabilization, among other particular properties. Its antonym is antiaromaticity, which was coined by Breslow to refer to situations where "electronic delocalization is destabilizing". In the past years, the synthesis of new aromatic compounds of inorganic nature has shaken the traditiona...Read Full Post »
|Posted on February 12, 2016 at 11:25 AM|