The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al).
- Published in:
- Zeitschrift für Kristallographie. Crystalline Materials, 2019, v. 234, n. 7/8, p. 529, doi. 10.1515/zkri-2018-2154
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- Article
Works matching AU Vanduyfhuys, Louis
Results: 8
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Thermodynamic Modeling of the Selective Adsorption of Carbon Dioxide over Methane in the Mechanically Constrained Breathing MIL‐53(Cr).
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- Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201900124
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- Article
3
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes.
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- Advanced Theory & Simulations, 2019, v. 2, n. 4, p. N.PAG, doi. 10.1002/adts.201800177
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- Article
4
A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.
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- Chemistry - A European Journal, 2016, v. 22, n. 10, p. 3264, doi. 10.1002/chem.201600330
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- Article
5
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks.
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- Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 999, doi. 10.1002/jcc.25173
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- Article
6
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.
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- Journal of Computational Chemistry, 2015, v. 36, n. 13, p. 1015, doi. 10.1002/jcc.23877
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- Article
7
Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations.
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- ChemCatChem, 2019, v. 11, n. 16, p. 3993, doi. 10.1002/cctc.201900618
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- Article
8
Vibrational fingerprint of the absorption properties of UiO-type MOF materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1842-8
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- Publication type:
- Article