The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
Oxygen K-edge X-ray absorption spectra
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption
The efficiency with which renewable fuels and feedstocks are synthesized from electrical
sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral …
sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral …
Origin of enhanced water oxidation activity in an iridium single atom anchored on NiFe oxyhydroxide catalyst
The efficiency of the synthesis of renewable fuels and feedstocks from electrical sources is
limited, at present, by the sluggish water oxidation reaction. Single-atom catalysts (SACs) …
limited, at present, by the sluggish water oxidation reaction. Single-atom catalysts (SACs) …
Modeling of the spectroscopy of core electrons with density functional theory
NA Besley - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships
X-ray absorption spectroscopy (XAS) produces a wealth of information about the local
structure of materials, but interpretation of spectra often relies on easily accessible trends …
structure of materials, but interpretation of spectra often relies on easily accessible trends …
Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox
Anionic redox reactions in cathodes of lithium-ion batteries are allowing opportunities to
double or even triple the energy density. However, it is still challenging to develop a …
double or even triple the energy density. However, it is still challenging to develop a …
Highly accurate prediction of core spectra of molecules at density functional theory cost: Attaining sub-electronvolt error from a restricted open-shell Kohn–Sham …
We present the use of the recently developed square gradient minimization (SGM) algorithm
for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham …
for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham …
X-ray and electron spectroscopy of water
Here we present an overview of recent developments of X-ray and electron spectroscopy to
probe water at different temperatures. Photon-induced ionization followed by detection of …
probe water at different temperatures. Photon-induced ionization followed by detection of …