TV

Theoretical Chemistry Group members on TV

  • Prof. Jesus M. Ugalde and Prof. Xabier Lopez, talking about a Basque anectode by the 2013 Chemistry Nobel Price Winner Martin Karplus. In Basque (starting at 23:30, approximately) and in Spanish (starting at 33:15, approximately)
  • Dr. Txema Mercero (from the IZO-SGIker service at the UPV/EHU), in Teknopolis program (ETB1, channel in Basque language of the Basque Public TV EITB) about the Basque supercomputer “Arina”. http://www.youtube.com/watch?v=r1OQPMunNkE

 

Nanostructures of III-V (III: Ga, In; V: N, P, As) and II-VI (II: Zn, Cd; VI: S, Se, Te) semiconductor materials have attracted a great deal of interest due to their fascinating properties, which usually differ from their bulk counterparts. There are two main reasons responsibles for such a deviation. On the one hand, the confinement of electrons (and holes) in nanostructures gives rise to a size- and shape- dependent structure of electronic levels. On the one hand, the number of atoms forming the surface of a nanostructure is a significant fraction of the total. The unsaturated surface atoms tend to reorganize in order to minimize the surface energy, favouring certain crystalline phases and eventually leading to fancy atomic arrangements. Again, the stability of each polymorph depends on the size and the morphology of the nanostructure.

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Nanostructures are characterized by their high surface-to-volume ratio. Unsaturated surface atoms tend to rearrange their position in order to saturate the dangling bonds and minimize the surface energy. Such a reconstruction penetrates deep inside the nanostructure and determines, to a large extent, the morphology of the material. Solvent and surface attached ligands modify the surface energy and exert a strong influence on the atomic structure of the nanomaterial, which in turn, defines the electronic and optical structure of the material. Furthermore, surface attached ligands modify important properties of nanomaterials, including photophysics, charge transport, catalysis and magnetism. Tayloring nanostructures’ character by means of surface attached ligands has aroused the interest of chemists and physicists. Chemical functionalization has been proven to be very useful in designing materials with specific electrical and optical properties. Moreover, the application of nanomaterials in biology and medicine is based on the ability to make them water soluble and to cap them with specific surfactants in order to facilitate selective binding to target biomolecules or subcellular structures.

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23. Type of contribution: Invited Speaker
Author: Jesus M. Ugalde
Congress:
4th Workshop on Computational Materials Science
Title: Computational studies on the biochemistry of the aluminum cation
Place: Merida, Mexico.
Date: December 10-11, 2013

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22. Type of contribution: Invited Lecture
Author: Mario Piris
Congress:
 Symposium in honor of Norman H. March
Title: The intra-pair and inter-pair electron correlation in NOFT
Place: Namur, Belgium
Date: November 21-23, 2013

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21. Type of contribution: Invited Lecture
Author: 
Mario Piris
Congress:
 Seminario Físico-Química en América Latina (FQAL)
Title: Second-order perturbative corrections in Natural Orbital Functional Theory
Place: Iguazú, Brazil.
Date: October 14-16, 2013

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20. Type of contribution: Invited Lecture
Author: 
Jon M. Matxain
Congress:
 Materials Science and Engineering 2013
Title: Self-assembling Endohedrally Doped CdS Nanoclusters. New Porous Solid Phases of CdS
Place: Las Vegas, USA
Date: October 7-9, 2013

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19. Type of contribution: Invited Lecture
Author: 
Andreas Heidenreich
Congress:
 Clustertreffen 2013
Title: Coulomb explosions of doped helium clusters
Place: Herzogenhorn, Black Forest (Germany)
Date: October 6-11, 2013

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18. Type of contribution: Oral contribution
Author: 
Andreas Heidenreich
Congress
Brandt Ritchie Workshop
Title: Coulomb explosions of doped helium clusters
Place: Donostia
Date: October 1-4, 2013

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17. Type of contribution: Plenary Lecture
Author: 
Jesus M. Ugalde
Congress:
 VIIIth Congress of the International Society of Theoretical Chemical Physics
Title: Natural Orbital Functional Theory of the Molecular Electronic Structure
Place: Budapest, Hungary
Date: August 25-31, 2013

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16. Type of contribution: Oral Communication
Author: 
Mario Piris
Congress:
 VIIIth Congress of the International Society of Theoretical Chemical Physics
Title: PNOF5-PT2: A useful method for dealing with strongly correlated systems
Place: Budapest, Hungary
Date: August 25-31, 2013

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15. Type of contribution: Invited Lecture
Author: 
Mario Piris
Congress:
 9th Seminars of Advanced Studies on Molecular Design and Bioinformatics: Energy (SEADIM9)
Title: New Advances in Natural Orbital Functional Theory: PNOF5-PT2
Place: Varadero, Cuba
Date: July 7-12, 2013

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14. Type of contribution: Plenary Lecture
Author: 
Slawomir J. Grabowski
Congress:
 Workshop on Topological Approaches to Intermolecular Interactions
Title: Non-covalent interactions: characterstics and mechanisms of formation – the topological approach
Place: Faculte de Chimie – UPMC Univ. Paris, Paris, France
Date: June 26-28, 2013

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13. Type of contribution: Invited Lecture
Author: 
Jon I. Mujika
Congress:
 Theoretical Biophysics Symposium 2013
Title: Protein Splicing: an Ancient Efficient Self-Catalytic Process
Place: Goteborg, Sweden
Date: June 24-27, 2013

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12. Type of contribution: Invited Lecture
Author: 
Jon M. Matxain
Congress:
 Theoretical Biophysics Symposium 2013
Title: Computational Study of the Attack of OH Radicals on Aromatic Aminoacids
Place: Goteborg, Sweden
Date: June 24-27, 2013

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11. Type of contribution: Poster
Author: 
Jon Uranga
Congress:
 Theoretical Biophysics Symposium 2013
Title: OH Radical Attack on amino acid side chains
Place: Goteborg, Sweden
Date: June 24-27, 2013

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10. Type of contribution: Poster
Author: 
Xabier Lopez
Congress:
 Theoretical Biophysics Symposium 2013
Title: Pro-oxidant activity of aluminum through Al-Superoxide formation
Place: Goteborg, Sweden
Date: June 24-27, 2013

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9. Type of contribution: Invited Lecture
Author:
Slawomir J. Grabowski
Title:
Does σ-hole concept explain satisfactory non-covalent interactions?
Place: UPMC Univ. Paris 06, UMR 7075, Laboratoire de Dynamique, Interactions et Réactivité (LADIR), Paris, France.
Date: June 19, 2013

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8. Type of contribution: Plenary Lecture
Author: 
Slawomir J. Grabowski
Congress:
 XX Conference of the Serbian Crystallographic Society
Title: Non-covalent interactions – theoretical insights and experimental evidences
Place: Avala, Belgrade, Serbia
Date: June 13-15, 2013

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7. Type of contribution: Poster
Author: 
Mario Piris
Congress:
 7th Molecular Quantum Mechanics
Title: Recent Developments in Natural Orbital Functional Theory: PNOF5-PT2
Place: Lugano, Switzerland
Date: June 2-7, 2013

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6. Type of contribution: Oral Communication
Author: Jon I. Mujika
Congress: The Tenth Keele Meeting on Aluminium
Title: Unveiling the coordination of aluminium to amyloid-ββ peptide with computational chemistry.
Place: Winchester, England
Date: Feb 23-27, 2013

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5. Type of contribution: Invited Lecture
Author:
Xabier Lopez
Congress:
The Tenth Keele Meeting on Aluminium
Title:
Can Al(III) promote the Fenton reaction and oxidative stress?
Place: Winchester, England
Date: Feb 23-27, 2013

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4. Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: The 53rd Sanibel Symposium
Title:  Density Matrix Functional Theory of the Molecular Electronic Structure
Place: Sanibel, USA
Date: Feb 17-22, 2013

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3. Type of contribution: Invited Lecture at the University of Girona
Author: Fernando Ruipérez
Title: Structure and bonding in transition metal containing systems: natural orbital functional and wavefunction-based studies
Place: Girona
Date: Jan 17, 2013

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2. Type of contribution: Invited Lecture at the University of Girona
Author: Jon M. Matxain
Title: Natural Orbital Functional Theory Applied to Biologically relevant systems: Oxydative Stress in Amino Acid Side Chains
Place: Girona
Date: Jan 17, 2013

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1. Type of contribution: Invited Lecture at the University of Girona
Author: Mario Piris
Title: Natural Orbital Functional Theory of the molecular structure
Place: Girona
Date: Jan 15, 2013