| 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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Croy, Alexander
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2025MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics
- 2023Surface-Functionalized Multichannel Nanosensors and Machine Learning Analysis for Improved Sensitivity and Selectivity in Gas Sensing Applicationscitations
- 2023Machine learning-enabled graphene-based electronic olfaction sensors and their olfactory performance assessmentcitations
- 2023Workflow for computational characterization of PDMS cross-linked systems
- 2022Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworkscitations
- 2021Supramolecular Functionalized Pristine Graphene Utilizing a Bio-Compatible Stabilizer towards Ultra-Sensitive Ammonia Detection
- 2021Olfactory Perception in Relation to the Physicochemical Odor Spacecitations
- 2021Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block propertiescitations
- 2021Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air–Water Interfacecitations
- 2019Combined molecular dynamics and phase-field modelling of crack propagation in defective graphenecitations
- 2019Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniquescitations
- 2019Influence of Mesityl and Thiophene Peripheral Substituents on Surface Attachment, Redox Chemistry, and ORR Activity of Molecular Iron Porphyrin Catalysts on Electrodescitations
- 2019Stabilization of aqueous graphene dispersions utilizing a biocompatible dispersant: a molecular dynamics studycitations
- 2018Time-dependent framework for energy and charge currents in nanoscale systemscitations
- 2018Atomistic Framework for Time-Dependent Thermal Transportcitations
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>