TY  - JOUR 
AU  - Queizan Cores, Marta
AU  - Graña Rodriguez, Ana Maria
AU  - Hermida Ramon, Jose Manuel
PY  - 2022
SN  - 01677322
UR  - http://hdl.handle.net/11093/3120
AB  - First principles molecular dynamics simulations were carried out in several systems built to simulate solutions of S2- in NaOH 20 M. The simulations were performed in an NVT-ensemble at 300 K for eleven picoseconds. The obtained results confirm...
LA  - eng
PB  - Journal of Molecular Liquids
TI  - Achieving S2- in aqueous solution: an evaluation using First-Principle molecular dynamics simulations
DO  - 10.1016/j.molliq.2021.118109
ER  -