366 citations · 504 across the 19 of their papers we have counts for
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Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches
Matteo De Santis, Valérie Vallet, André Severo Pereira Gomes
In this work we implement the real-time time-dependent block-orthogonalized Manby-Miller embedding (rt-BOMME) approach alongside our previously developed real-time frozen density e…
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…
Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
Johann V. Pototschnig, Kenneth G. Dyall, Lucas Visscher +1
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-co…