most citedSimulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations

8 citations · 8 across the 2 of their papers we have counts for

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2 papers

physics.chem-ph2022★ 8 cited

Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations

Richard A. Opoku, Céline Toubin, André Severo Pereira Gomes

In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chl…

physics.chem-ph2021

Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations

Richard Asamoah Opoku, Céline Toubin, André Severo Pereira Gomes

We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chlor…