Data-driven methods to predict the stability metrics of catalytic nanoparticles
Highlights•Overview of data driven methods to compute nanoparticle stability
metrics.•Stability metrics include chemical potentials and cohesive energies of …
metrics.•Stability metrics include chemical potentials and cohesive energies of …
Alchemical geometry relaxation
G Domenichini, OA von Lilienfeld - The Journal of Chemical Physics, 2022 - pubs.aip.org
We propose the relaxation of geometries throughout chemical compound space using
alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation …
alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation …
Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential
J Halldin Stenlid, F Abild-Pedersen - The Journal of Physical …, 2024 - ACS Publications
This work examines the prospects of using the electrostatic potential, V (r), as a descriptor in
heterogeneous catalysis. In particular, the subatomic spatial resolution of the property allows …
heterogeneous catalysis. In particular, the subatomic spatial resolution of the property allows …
Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites
Pentlandites are natural ores with structural properties comparable to that of [FeNi]
hydrogenases. While this class of transition–metal sulfide materials–(Fe, Ni) 9S8–with a …
hydrogenases. While this class of transition–metal sulfide materials–(Fe, Ni) 9S8–with a …
[HTML][HTML] Extending the definition of atomic basis sets to atoms with fractional nuclear charge
G Domenichini - The Journal of Chemical Physics, 2024 - pubs.aip.org
Alchemical transformations showed that perturbation theory can be applied also to changes
in the atomic nuclear charges of a molecule. The alchemical path that connects two different …
in the atomic nuclear charges of a molecule. The alchemical path that connects two different …
Alchemical harmonic approximation based potential for all iso-electronic diatomics: Foundational baseline for -machine learning
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic
energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $ d_0 $. To …
energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $ d_0 $. To …
Computational Insights into Water Oxidation Mechanisms on Rutile SnO2 (110) that Form Ozone
Electrochemical ozone production (EOP) is intriguing as a sustainable route for gen-erating
powerful chemical oxidants and disinfectants, but atomic scale details of EOP mechanisms …
powerful chemical oxidants and disinfectants, but atomic scale details of EOP mechanisms …