J. Kahk

activity

20172026

most citedAccurate absolute core-electron binding energies of molecules, solids and surfaces from first-principles calculations

55 citations · 199 across the 13 of their papers we have counts for

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Showing 2026Show all

2 papers · 1 filter

cond-mat.mtrl-sci2026

Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO $_{2}$

Wenxuan Cai, Stefan Kucharski, Chris Blackman +2

X-ray photoemission spectroscopy (XPS) is a powerful technique to gain insight into the chemical properties of oxide surfaces. However, the interpretation of XPS spectra is notorio…

physics.chem-ph2026

Does the total energy difference method for modelling core level photoemission fail for bigger molecules?

Marta Berholts, Tanel Käämbre, Arvo Tõnisoo +3

The $Δ$ -Self-Consistent-Field ( $Δ$ SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been…

Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO2​

Does the total energy difference method for modelling core level photoemission fail for bigger molecules?

Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO $_{2}$