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View article: Coupling all-electron full-potential density functional theory with grid-based continuum embeddings
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings Open
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, an…
View article: Electroreduction of CO<sub>2</sub> in a Non-aqueous Electrolyte─The Generic Role of Acetonitrile
Electroreduction of CO<sub>2</sub> in a Non-aqueous Electrolyte─The Generic Role of Acetonitrile Open
Transition metal carbides, especially Mo2C, are praised to be efficient electrocatalysts to reduce CO2 to valuable hydrocarbons. However, on Mo2C in an aqueous electrolyte, exclusively the competing hydroge…
View article: Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface
Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface Open
The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited for this purpose, yet a quantitative implementation for inves…
View article: Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid–vapor interface
Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid–vapor interface Open
Correction for ‘Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid–vapor interface’ by Rémi Dupuy et al. , Phys. Chem. Chem. Phys. , 2022, 24 , 4796–4808, https://doi.org/10.1039/D1CP05621B.
View article: PyfastSPM: A Python package to convert 1D FastSPM data streams into publication quality movies
PyfastSPM: A Python package to convert 1D FastSPM data streams into publication quality movies Open
Since the invention of scanning probe microscopy, researchers have desired to use this technique to monitor sub-second surface dynamics with atomic spatial resolution. A recently presented add-on electronics module enables the speed-up of …
View article: Dataset supplementing the journal article describing the pyfastspm Python package
Dataset supplementing the journal article describing the pyfastspm Python package Open
This dataset represents a fast scanning tunneling microscopy image sequence, acquired with the FAST SPM module, showing a reduced Fe3O4(001) surface observed at 657 K during oxygen exposure. This is used as example dataset in the journal a…
View article: Dataset supplementing the journal article describing the pyfastspm Python package
Dataset supplementing the journal article describing the pyfastspm Python package Open
This dataset represents a fast scanning tunneling microscopy image sequence, acquired with the FAST SPM module, showing a reduced Fe3O4(001) surface observed at 657 K during oxygen exposure. This is used as example dataset in the journal a…
View article: Piece-wise Multipole-expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes
Piece-wise Multipole-expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes Open
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric resp…