Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset

oleh Yassine, Avijit Shee, Florent Real, Valerie Vallet, Andre Severo Pereira Gomes
Terbitan: 2018

Dataset: Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

oleh Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loic Halbert, Andre Severo Pereira Gomes, Hans Jorgen Aagaard Jensen, Lucas Visscher
Terbitan: 2021