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Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures.
Phys Chem Chem Phys. 2023 Jun 28;25(25):16844-16855. doi: 10.1039/d3cp00603d.
Phys Chem Chem Phys. 2023.
PMID: 37314248
Assessment of DFT approaches in noble gas clathrate-like clusters: stability and thermodynamics.
Yanes-Rodríguez R, Prosmiti R.
Yanes-Rodríguez R, et al.
Phys Chem Chem Phys. 2022 Jan 19;24(3):1475-1485. doi: 10.1039/d1cp04935f.
Phys Chem Chem Phys. 2022.
PMID: 34935011
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Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study.
Yanes-Rodríguez R, Cabrera-Ramírez A, Prosmiti R.
Yanes-Rodríguez R, et al.
Phys Chem Chem Phys. 2022 Jun 1;24(21):13119-13129. doi: 10.1039/d2cp00701k.
Phys Chem Chem Phys. 2022.
PMID: 35587105
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Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches.
Yanes-Rodríguez R, Prosmiti R.
Yanes-Rodríguez R, et al.
Molecules. 2023 Dec 1;28(23):7893. doi: 10.3390/molecules28237893.
Molecules. 2023.
PMID: 38067621
Free PMC article.
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Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate.
Cabrera-Ramírez A, Yanes-Rodríguez R, Prosmiti R.
Cabrera-Ramírez A, et al. Among authors: yanes rodriguez r.
J Chem Phys. 2021 Jan 28;154(4):044301. doi: 10.1063/5.0039323.
J Chem Phys. 2021.
PMID: 33514100
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He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest-Host Interactions.
Yanes-Rodríguez R, Arismendi-Arrieta DJ, Prosmiti R.
Yanes-Rodríguez R, et al.
J Chem Inf Model. 2020 Jun 22;60(6):3043-3056. doi: 10.1021/acs.jcim.0c00349. Epub 2020 Jun 15.
J Chem Inf Model. 2020.
PMID: 32469514
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Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?
Yanes-Rodríguez R, Prosmiti R.
Yanes-Rodríguez R, et al.
Phys Chem Chem Phys. 2024 Jan 17;26(3):2519-2528. doi: 10.1039/d3cp05410a.
Phys Chem Chem Phys. 2024.
PMID: 38170811
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