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51 papers · 1 filter
Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs
Emilio Méndez, Léna Triestram, Dune André +2
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like t…
From Heat Capacity to Coherence in Ultra-Narrow-Linewidth Solid-State Optical Emitters at Sub-Kelvin Temperatures
D Serrano, T Klein, C Marcenat +5
The coherence properties of optical emitters in crystals are crucial for quantum technologies and optical frequency metrology. Cooling to sub-kelvin temperatures can markedly enhan…
Laser Site-Selective Spectroscopy and Magnetic Hyperfine Splittings of Ho doped YSiO
Sagar Mothkuri, Michael F. Reid, Jon-Paul R. Wells +3
Laser site-selective spectroscopy and high-resolution absorption measurements have been used to determine 51 crystal-field energy levels for one of the Ho centres in Y…
Impact of oxygen ordering on titanium lattice parameters
Martin S. Talla Noutack, Fabienne Amann, Sophie Nowak +6
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic ap…
Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
A. Dammak, F. Raouafi, A. Cavanna +5
Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of…
Structure and properties of lead silicate glasses
Daniel Caurant, Gilles Wallez, Odile Majérus +2
The original electronic structure of the Pb ion explains its particular structural role in crystalline phases and silicate glasses. After a description of the structural rol…