Electron affinities of the light atoms in self-interaction corrected LDA

On the density-functional description of the electron affinities of Ca and Sc

Can Standard DFT calculations correctly describe the physical properties of AIOOH under pressure?

Semiclassical atom theory applied to solid-state physics

The performances of a parameter-free local correlation functional : The Ragot-Cortona model

Assessment of the TCA functional in computational chemistry and solid‑state physics

Electronic structure of the Cu (1 1 0) -p (2 × 1) O surface by the semi-empirical LCAO method

Effect of Pressure on Cesium Iodide Band Gap

Seeking widely applicable dispersion-corrected GGA functionals: The performances of TCA+D3 and RevTCA+D3 on solid-state systems

Note: Theoretical mixing coefficients for hybrid functionals

Hydrogen bond symmetrization and elastic constants under pressure of δ -AlOOH

Semi-empirical LCAO analysis of the surface states of Cu The (1 1 0) surface

Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response

Recent progress towards improved exchange-correlation density-functionals

Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach

Investigation of the surface bands along the X-M line of the Cu(100) surface

Dispersion corrections applied to the TCA family of exchange-correlation functionals

Structural engineering of vacancy defected bismuth tellurides for thermo-electric applications

LCAO study of the Cu(110)-p(2 x 1)O surface

An ab-initio study of the rôle of lone pairs in the structure and insulator-metal transition in SnO and PbO

Stability of the different A1OOH phases under pressure

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln 2 O 3 sesquioxides (Ln=La, Ce, Pr, Nd)

Cu2O behavior under pressure An ab initio study

Density-functional calculations for large systems: can GGA functionals be competitive with hybrid functionals?

A new parameter-free correlation functional based on an average atomic reduced density gradient analysis

Ab initio calculations of ideal and defective bismuth telluride nanotubes

Increasing physical constraints and improving performances in a parameter-free GGA functional

Toward a Combined DFT/QTAIM Description of Agostic Bonds: The Critical Case of a Nb(III) Complex

Structure impact on the thermal and electronic properties of bismuth telluride by ab-initio and molecular dynamics calculations

Ag(1 0 0) surface density of states probed by metastable deexcitation spectroscopy A comparison between experiment and theory

Classical to Quantum Transition of Heat Transfer between Two Silica Clusters

New range-separated hybrids based on the TCA density functional

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

Activation enthalpies of pericyclic reactions The performances of some recently proposed functionals

Interconfigurational energies and ionization potentials Test of a correlation energy functional

Thermoelectric transport in V2O5 thin films

Assessing the Performances of Some Recently Proposed Density Functionals for the Description of Bond Dissociations Involving Organic Radicals

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

Large Thermal Conductivity Decrease in Point Defective Bi2Te3 Bulk Material and Superlattices

Towards a greater accuracy in DFT calculations From GGA to hybrid functionals

Ab initio Calculation and Measurements of V2O5 Film Thermoelectric Properties

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

Joint densities and density matrices refinements: first attempts and first results

Dévorer la nature

Théorie et pratique de la peinture

Gli scultori francesi e le antichità romane

Arte dal naturale

On polar disorder in relaxor PMN/PT

Exploiting ferroelectric features for calorics