Analytical reconstruction of momentum density from directional compton profiles

A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments

Predicting electronic properties and behaviour of pharmaceutical compounds in their environment

Interpreting Compton anisotropy of ice Ih: a cluster partitioning method

Local correlation mechanisms in ionic compounds Comparison with x-ray scattering experiments

Joint refinement of a local wave-function model from Compton and Bragg scattering data

Non-Photochemical LASER-Induced Nucleation in Water/Ethanol of sulfathiazole

Application-Driven Quantum and Statistical Physics - A Short Course for Future Scientists and Engineers, Volume 1: Foundations

Towards a refinement of bonding features in MgO from directional Compton profiles

Complementary aspects of charge and momentum density for the study of the chemical bond

Past, present and future of charge density and density matrix refinements

N -representable one-electron reduced density matrix reconstruction with frozen core electrons

Analysis of the MgO structure factors

Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming

Non-Photochemical LASER-Induced Nucleation in Water/Ethanol of sulfathiazole

Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays

Propriétés électrostatiques de molécules d’intérêt pharmaceutique

High resolution crystallography of small molecules: Is it the future of pharmaceutical research ?

Imaging Doped Holes in a Cuprate Superconductor with High-Resolution Compton Scattering

N -Representable one-electron reduced density matrices reconstruction at non-zero temperatures

Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na + /K + -ATPase: A combined 31 P NMR study, ab initio calculations and crystallographic analysis

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

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

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

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

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

Effect of Pressure on Cesium Iodide Band Gap

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

Semiclassical atom theory applied to solid-state physics

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

Theoretical study of vibrational excitation and dissociative electron attachment of NO 2 by an electron impact

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

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

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

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

Cu2O behavior under pressure An ab initio study

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

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

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

Ab initio calculations of ideal and defective bismuth telluride nanotubes

On polar disorder in relaxor PMN/PT

Cooling with ferroelectrics

Exploiting ferroelectric features for calorics

Fundamental Physics of Ferroelectrics: Phase transitions