| 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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Gutiérrez, Rafael
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2024Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates
- 2022Magnetoresistive Single-Molecule Junctionscitations
- 2021Predicting Neuropsychological Impairment in Relapsing Remitting Multiple Sclerosis: The Role of Clinical Measures, Treatment, and Neuropsychiatry Symptomscitations
- 2020Interactions of Long-Chain Polyamines with Silica Studied by Molecular Dynamics Simulations and Solid-State NMR Spectroscopycitations
- 2020Towards synthetic neural networkscitations
- 2019Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniquescitations
- 2019Direct Assembly and Metal-Ion Binding Properties of Oxytocin Monolayer on Gold Surfacescitations
- 2019Doping engineering of thermoelectric transport in BNC heteronanotubescitations
- 2019Thermal bridging of graphene nanosheets via covalent molecular junctionscitations
- 2018Chirality-dependent electron spin filtering by molecular monolayers of helicenescitations
- 2017In-Situ Stretching Patterned Graphene Nanoribbons in the Transmission Electron Microscopecitations
- 2015Switchable Negative Differential Resistance Induced by Quantum Interference Effects in Porphyrin-based Molecular Junctionscitations
- 2010Structural stability versus conformational sampling in biomolecular systems: Why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?citations
- 2009Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectoriescitations
- 2007Tuning the conductance of a molecular switchcitations
- 2003Conductance of a molecular junction mediated by unconventional metal-induced gap statescitations
Places of action
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article
Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques
Abstract
<p>A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic design strategies for smart nanodevices and nanomaterials. This requires the combination of computationally efficient atomisticmethodologies with quantum transport based approaches. Here, we review our recent work on this problem, by presenting selected applications of the PHONON tool to the description of phonon transport in nanostructured materials. The PHONON tool is a module developed as part of the Density-Functional Tight-Binding (DFTB) software platform. We discuss the anisotropic phonon band structure of selected puckered two-dimensional materials, helical and horizontal doping effects in the phonon thermal conductivity of boron nitride-carbon heteronanotubes, phonon filtering in molecular junctions, and a novel computational methodology to investigate time-dependent phonon transport at the atomistic level. These examples illustrate the versatility of our implementation of phonon transport in combination with density functional-based methods to address specific nanoscale functionalities, thus potentially allowing for designing novel thermal devices.</p>