J
Jeremy Touzeau
Researcher at Paris Diderot University
Publications - 4
Citations - 113
Jeremy Touzeau is an academic researcher from Paris Diderot University. The author has contributed to research in topics: Adsorption & Density functional theory. The author has an hindex of 4, co-authored 4 publications receiving 86 citations.
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SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
Arnaud Fihey,Christian Hettich,Jeremy Touzeau,François Maurel,Aurélie Perrier,Christof Köhler,Bálint Aradi,Thomas Frauenheim +7 more
TL;DR: The geometrical, energetic, and electronic parameters obtained at the SCC‐DFTB level for the small Au3SCH3 gold–thiolate compound compare very well with DFT results, and prove that the different binding situations of the sulfur atom on gold are correctly described with the current parameters.
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Insights on porphyrin-functionalized graphene: Theoretical study of substituent and metal-center effects on adsorption
TL;DR: In this article, the adsorption of metal-based porphyrins on graphene was investigated and the energy and electronic properties were analyzed, showing calculated band gaps in good agreement with previous reports.
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Balance between physical and chemical interactions of second-row diatomic molecules with graphene sheet
Seyfeddine Rahali,Youghourta Belhocine,Jeremy Touzeau,Bahoueddine Tangour,François Maurel,Mahamadou Seydou +5 more
TL;DR: In this paper, the second-row diatomic molecules (Li2, B2, C2, O2, N2 and F2) were evaluated using dispersion-corrected density functional theory calculations (DFT/PBE-D3).
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First-principles investigation of the structural and electronic properties of self-assemblies of functional molecules on graphene
Ambroise Quesne-Turin,Jeremy Touzeau,Yannick J. Dappe,Boubakar Diawara,François Maurel,Mahamadou Seydou +5 more
TL;DR: In this article, the effect of dispersion interactions on both geometries and energies is investigated, and the van der Waals-corrected density functional theory (DFT) method is used to compute the interaction and adsorption energies during assembly.