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Electronic absorption and phosphorescence of cyanodiacetylene.
International audience -
Range-separated density functional theory: A 4-component relativistic study o...
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Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of ...
Dedicated to Professor Pekka Pyykkö on the occasion of his 70th birthday and published as part of the Pyykkö Festschrift Issue. -
Theoretical Investigation of Ruthenium Photocatalysts
Density-functional theory (DFT) and time-dependent DFT (TD-DFT) were carried out for 5 rutheniumcomplexes and one hypothetical one. The goal was to understand the lack... -
An ab initio potential energy surface for the C2H2-N2 system
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Mean-field models for disordered crystals
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The WURM project-a freely available web-based repository of computed physical...
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Theoretical determination of the Raman spectra of single-crystal forsterite (...
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Interface-driven phase separation in multifunctional materials: the case of G...
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Implementation, Testing, and Application of Time-Dependent Density-Functional...
The interaction of light with matter is a well-established domain of physical science. For a chemical physicist, this interaction may be used as a probe (spectroscopy)... -
Elasticity of (K,Na)AlSi(3)O(8) hollandite from lattice dynamics calculations
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Modeling of the exchange interaction by density functional theory coupled to ...
Density Functional Theory (DFT) combined with the Broken Symmetry (BS) method is today widely used in the field of molecular magnetism for the computation of exchange... -
Ab-initio molecular dynamics study of GeS2 and (M2S)0.33(GeS2)0.66 M=Na, Ag c...
Ab-initio molecular dynamics simulations are used to study GeS2 and (M2S)0.33(GeS2)0.66 M=Na,Ag chalcogenide glasses. A new theoretical method which uses ring... -
Optical Properties of α- Revealed by ab initio Calculations
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Inhomogeneous relaxation of a molecular layer on an insulator due to compress...
We discuss the inhomogeneous stress relaxation of a monolayer of hexahydroxytriphenylene (HHTP) which adopts the rare line-on-line (lol) coincidence on KCl(001) and... -
Fluorescence emission of Ca-atom from photodissociated Ca2 in Ar doped helium...
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Study of Prepolymerization Complex Formation in the Synthesis of Steroid-Base...
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Electronic, magnetic and transport properties of Cr(001) chromium surface. Si...
Spintronics is a technique that uses the spin of electrons in electronic devices. The principle is based on physical properties such as magnetoresistance, (Nobel Prize... -
Localized orbitals for intermolecular interactions
We study in this thesis intermolecular interactions through a localized orbitals point of view. This concerns on one hand the intermolecular interactions generated by...
