Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study
Author:
Affiliation:
1. Institute of Fundamental Physics (IFF-CSIC), CSIC, Serrano 123, 28006 Madrid, Spain
2. Doctoral Programme in Theoretical Chemistry and Computational Modelling, Doctoral School, Universidad Autónoma de Madrid, Spain
Abstract
Funder
Consejería de Educación e Investigación
Ministerio de Economía y Competitividad
European Cooperation in Science and Technology
Ministerio de Ciencia e Innovación
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00701K
Reference106 articles.
1. Thermodynamic stability of hydrogen clathrates
2. Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation
3. Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate
4. Structure and thermodynamics of empty clathrate hydrates below the freezing point of water
5. Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages
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1. Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?;Physical Chemistry Chemical Physics;2024
2. Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches;Molecules;2023-12-01
3. Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics;Journal of Computational Chemistry;2023-04-04
4. Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures;Physical Chemistry Chemical Physics;2023
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