366 citations · 504 across the 19 of their papers we have counts for
5 papers · 1 filter
Theoretical study of the I + I mutual neutralization reaction
Sylvain Badin, Xiang Yuan, Pierre-Louis Bourgeois +2
We have computed the cross sections of the mutual neutralization reaction between I and I for a collision energy varying from 0.001 eV to 50 eV. These cross sections we…
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…
Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
Matteo De Santis, Diego Sorbelli, Valerie Vallet +3
The Frozen Density Embedding scheme represents an embedding method in which environmental effects onto a given subsystem are included by representing the other subsystems making up…
Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
Xiang Yuan, André Severo Pereira Gomes
The TlCl molecule has previously been investigated theoretically and proposed as promising candidates for laser cooling searches [X. Yuan et. al. J. Chem. Phys., 149, 094306, 2018]…
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Xiang Yuan, Lucas Visscher, Andre Severo Pereira Gomes
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. T…