Concept

Théorie de l'orbitale moléculaire

Publications associées (215)

Maximally localized Wannier functions: Theory and applications

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...

American Institute of Physics2012

Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

Editorial

Giovanni De Micheli, Subhasish Mitra, Maciej Jerzy Ogorzalek

In recent years, we have observed spectacular advancements in the area of nano-circuits and systems at several levels, from the fabrication material and device levels to the system and application levels. New emerging materials provide us with a wealth of ...

2012

Relative Efficiency of Stochastic and Genetic Algorithms for Characterizing Clusters with Unique Bonding Patterns

Fabrice Avaltroni

This thesis investigates the relative efficiencies of two isomeric search procedures to survey potential energy surfaces with the objective of rapidly assessing the relevancy of compounds possessing atypical structural patterns. Variants of both the standa ...

EPFL2012

Evaluation of a Ruthenium Oxyquinolate Architecture for Dye-Sensitized Solar Cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Jun Ho Yum, Chenxu Zhao, Yu-Ting Huang

Synthesis of the Ru(dcbpy)(2)(OQN) complex is reported in which dcbpy and OQN(-) are the bidentate 4,4'-dicarboxy-2,2'-bipyridyl and 8-oxyquinolate ligands, respectively. Spectroscopic, electrochemical, and theoretical analyses are indicative of exten ...

2012

Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting

Lothar Helm, Alain Borel

Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theo ...

2012

O-17 NMR and Density Functional Theory Study of the Dynamics of the Carboxylate Groups in DOTA Complexes of Lanthanides in Aqueous Solution

Lothar Helm

The rotation of the carboxylate groups in DOTA (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate) complexes of several lanthanide ions and Sc3+ was investigated with density functional theory (DFT) calculations and with variable temperature O-17 ...

2012

How are small endohedral silicon clusters stabilized?

Fabrice Avaltroni

Clusters in the (Be, B, C)@Si-n((0,1,2+)) (n = 6-10) series, isoelectronic to Si-n(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most strik ...

Royal Society of Chemistry2012

Dye metachromasy on titanate nanowires: sensing humidity with reversible molecular dimerization

László Forró, Arnaud Magrez, Endre Horvath, Primoz Rebernik Ribic

We report on the reversible dimerization of methylene blue (MB) on titanate nanowires. The self-organizational properties of MB on the surface of this nanostructured material studied by spectroscopic means revealed that the light absorption properties of t ...

Royal Society of Chemistry2012

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configur ...

2012

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