| 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
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article
Interactions of Long-Chain Polyamines with Silica Studied by Molecular Dynamics Simulations and Solid-State NMR Spectroscopy
Abstract
<p>The investigation of molecular interactions between silica phases and organic components is crucial for elucidating the main steps involved in the biosilica mineralization process. In this respect, the structural characterization of the organic/ inorganic interface is particularly useful for a deeper understanding of the dominant mechanisms of biomineralization. In this work, we have investigated the interaction of selectively 13C- and 15N-labeled atoms of organic long-chain polyamines (LCPAs) with 29Si-labeled atoms of a silica layer at the molecular level. In particular, silica/ LCPA nanocomposites were analyzed by solid-state NMR spectroscopy in combination with all-atom molecular dynamics simulations. Solid-state NMR experiments allow the determination of 29Si-15N and 29Si-13C internuclear distances, providing the parameters for direct verification of atomistic simulations. Our results elucidate the relevant molecular conformations as well as the nature of the interaction between the LCPA and a silica substrate. Specifically, distances and second moments suggest a picture compatible with (i) LCPA completely embedded in the silica phase and (ii) the charged amino groups located in close vicinity of silanol groups.</p>