693.932 PEOPLE
| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Skelton, Jonathan M.
University of Manchester
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (30/30 displayed)
- 2024Electronic transport and the thermoelectric properties of donor-doped SrTiO3citations
- 2024Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2citations
- 2024Composition-dependent morphologies of CeO 2 nanoparticles in the presence of Co-adsorbed H 2 O and CO 2 : a density functional theory studycitations
- 2023Thermoelectric properties of Pnma and R3m GeS and GeSecitations
- 2023A Low‐Temperature Synthetic Route Toward a High‐Entropy 2D Hexernary Transition Metal Dichalcogenide for Hydrogen Evolution Electrocatalysiscitations
- 2023A Low‐Temperature Synthetic Route Toward a High‐Entropy 2D Hexernary Transition Metal Dichalcogenide for Hydrogen Evolution Electrocatalysiscitations
- 2023Breathing Behaviour Modification of Gallium MIL‐53 Metal–Organic Frameworks Induced by the Bridging Framework Inorganic Anioncitations
- 2023Synthetic Strategies toward High Entropy Materials: Atoms-to-Lattices for Maximum Disordercitations
- 2023Enhanced Thermoelectric Performance of Tin(II) Sulfide Thin Films Prepared by Aerosol Assisted Chemical Vapor Depositioncitations
- 2020Polymorph exploration of bismuth stannate using first-principles phonon mode mappingcitations
- 2020Lattice dynamics of Pnma Sn(S1-xSex) solid solutions: energetics, phonon spectra and thermal transportcitations
- 2020Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskitescitations
- 2020Watching Photochemistry Happencitations
- 2019Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n(S 1- xSe x) m Solid Solutions for Energy Applicationscitations
- 2019Room Temperature Metallic Conductivity in a Metal–Organic Framework Induced by Oxidationcitations
- 2019Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S 1– x Se x) m Solid Solutions for Energy Applicationscitations
- 2019Photocrystallographic studies on transition metal nitrito metastable linkage isomers: manipulating the metastable statecitations
- 2018Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodidecitations
- 2018Understanding the fast phase-change mechanism of tetrahedrally bonded Cu 2 GeTe 3 :Comprehensive analyses of electronic structure and transport phenomenacitations
- 2018Understanding the fast phase-change mechanism of tetrahedrally bonded Cu2GeTe3citations
- 2018Hydrogen Bonding versus Entropycitations
- 2017Chemical and Lattice Stability of the Tin Sulfidescitations
- 2016Phonon anharmonicity, lifetimes, and thermal transport in CH 3 NH 3 PbI 3 from many-body perturbation theorycitations
- 2016Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theorycitations
- 2016Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressurecitations
- 2016A general forcefield for accurate phonon properties of metal-organic frameworkscitations
- 2016Band alignments, valence bands, and core levels in the tin sulfides SnS, SnS2, and Sn2S3citations
- 2016Computational materials design of crystalline solidscitations
- 2015Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductorscitations
- 2014Atomistic origin of the enhanced crystallization speed and n-type conductivity in Bi-doped Ge-Sb-Te phase-change materialscitations
Places of action
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article
A general forcefield for accurate phonon properties of metal-organic frameworks
Abstract
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal–organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculations of properties such as Grüneisen parameters, bulk moduli and thermal expansion supports the accuracy of the derived forcefield model. Material properties are also reported in a full analysis of the lattice dynamics of an initial subset of structures including: MOF-5, IRMOF-10, UiO-66, UiO-67, NOTT-300, MIL-125, MOF-74 and MOF-650.