Publications associées à Méthode ab initio de chimie quantique

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Efficient trapping of silver cations in a rare gas matrix: Ag3+ in argon

Sylvain Lecoultre, Alexandre Rydlo

Mass selected cations of Ag-clusters are deposited, together with Ar seeded with CO

_2

(or other electron scavengers such as O

_2

, N

_2

O, or CCl

_4

), on a cold substrate, while being flooded with low energy electrons. Optical absorption measurements re ...

2007

Méthode ab initio de chimie quantique

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First-principles description of ferroelectric/electrode interfaces and properties of not very thin ferroelectric capacitors

Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Fermi surface of layered compounds and bulk charge density wave systems

Efficient trapping of silver cations in a rare gas matrix: Ag3+ in argon

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

DFT calculations of NH3 adsorption and dissociation on gallium-rich GaAs(001)-4×2 surface

Origin of the large spectral shift in electroluminescence in a blue light emitting cationic iridium(III) complex

On the stability of Reduced Basis methods for Stokes Equations in parametrized domains

First-principles description of ferroelectric/electrode interfaces and properties of not very thin ferroelectric capacitors

Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Fermi surface of layered compounds and bulk charge density wave systems

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

DFT calculations of NH3 adsorption and dissociation on gallium-rich GaAs(001)-4×2 surface

Efficient trapping of silver cations in a rare gas matrix: Ag3+ in argon

On the stability of Reduced Basis methods for Stokes Equations in parametrized domains

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

Origin of the large spectral shift in electroluminescence in a blue light emitting cationic iridium(III) complex