Peer-reviewed publications by IFF-CSIC researchers in 2020
Structural Stability of the CO2@sI Hydrate: a Bottom-Up Quantum Chemistry Approach on the Guest-Cage and Inter-Cage Interactions
Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Contribution: Article; Early Access Journal: CHEMPHYSCHEM Publication date: 2020/11/01 DOI: 10.1002/cphc.202000753 Abstract: Through reliable first-principles computations, we have demonstrated the impact of CO2 molecules enclathration on the stability of sI clathrate hydrates. Given the delicate balance between the interaction energy components (van der Waals, hydrogen bonds) [...]