Point Defects Modeling Explains Multiple Sulfur Species in Sulfur-Doped Na4(Al3Si3O12)Cl Sodalite

On the Spectroscopic Modeling of Localized Defects in Sodalites by TD-DFT

(2020) Pauline Colinet et al.   Journal of Physical Chemistry C

Accurate Ab Initio Calculations on Various PV-Based Materials: Which Functional to Be Used?

(2020) Adrien Stoliaroff et al.   Journal of Physical Chemistry C

New insights into the determination of maximum chemical potentials to account for alkali doping in β-In2S3 by ab initio calculations

(2019) Adrien Stoliaroff et al.   COMPUTATIONAL MATERIALS SCIENCE

Solar UV index and UV dose determination with photochromic hackmanites: from the assessment of the fundamental properties to the device

(2018) Isabella Norrbo et al.   Materials Horizons

PyDEF 2.0: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface

(2018) Adrien Stoliaroff et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mechanisms of Tenebrescence and Persistent Luminescence in Synthetic Hackmanite Na8Al6Si6O24(Cl,S)2

(2016) Isabella Norrbo et al.   ACS Applied Materials & Interfaces

Modeling the Photochromism of S-Doped Sodalites Using DFT, TD-DFT, and SAC-CI Methods

(2016) Antton Curutchet et al.   INORGANIC CHEMISTRY

Electrostatics-based finite-size corrections for first-principles point defect calculations

(2014) Yu Kumagai et al.   PHYSICAL REVIEW B

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

X-ray absorption spectroscopy of ultramarine pigments: A new analytical method for the polysulfide radical anion S3− chromophore

(2009) Michael E. Fleet et al.   SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY

Magnetic interactions ofCr−CrandCo−Coimpurity pairs inZnOwithin a band-gap corrected density functional approach

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Laser-induced time-resolved luminescence of tugtupite, sodalite and hackmanite

(2008) M. Gaft et al.   PHYSICS AND CHEMISTRY OF MINERALS