He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest-Host Interactions

2021-02-12T10:08:07+01:00Tags: , , , , |

Authors: Yanes-Rodriguez, Raquel; Arismendi-Arrieta, Daniel J.; Prosmiti, Rita Contribution: Article Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING Publication date: 2020/06/22 DOI: 10.1021/acs.jcim.0c00349 Abstract: Energetics and structural properties of selected type and size He@hydrate frameworks, e.g., from regular structured ice channels to dathrate-like cages, are presented from first-principles quantum chemistry methods. The scarcity of information on He@hydrates [...]