Zinc (Ii) and aiegens: The “clip approach” for a novel fluorophore family. A review
R Diana, B Panunzi - Molecules, 2021 - mdpi.com
Aggregation-induced emission (AIE) compounds display a photophysical phenomenon in
which the aggregate state exhibits stronger emission than the isolated units. The common …
which the aggregate state exhibits stronger emission than the isolated units. The common …
The CRYSTAL code, 1976–2020 and beyond, a long story
CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …
Imperfections in natural diamond: the key to understanding diamond genesis and the mantle
Diamond has unique physical, thermal, electrical, and optical properties with respect to other
minerals and related synthetic compounds that make it extremely valuable from an …
minerals and related synthetic compounds that make it extremely valuable from an …
In situ measure of intrinsic bond strength in crystalline structures: Local vibrational mode theory for periodic systems
The local vibrational mode analysis developed by Konkoli and Cremer has been
successfully applied to characterize the intrinsic bond strength via local bond stretching …
successfully applied to characterize the intrinsic bond strength via local bond stretching …
[HTML][HTML] A versatile pH-sensitive hydrogel based on a high-performance dye: Monitoring the freshness of milk and chicken meat
R Diana, L Milzi, FS Gentile, M Pannico, P Musto… - Journal of Food …, 2024 - Elsevier
There is a growing interest in soft-matter sensors at the research and application level.
Colorimetric hydrogel-based sensors can work as smart tools for the fast, simple, and low …
Colorimetric hydrogel-based sensors can work as smart tools for the fast, simple, and low …
Hunting the elusive shallow n-type donor–An ab initio study of Li and N co-doped diamond
We report calculated energetics (at the GGA, and at the B3LYP, HSE06 hybrid density
functional levels of theory) and electronic properties (B3LYP, HSE06) of Li and N co-doped …
functional levels of theory) and electronic properties (B3LYP, HSE06) of Li and N co-doped …
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis
The structural, electronic and vibrational properties of two common defects in diamond, CHN
and CHB, describing the case in which a carbon C 1 atom is substituted by a nitrogen atom …
and CHB, describing the case in which a carbon C 1 atom is substituted by a nitrogen atom …
[HTML][HTML] Stimuli-responsive zinc (II) coordination polymers: a novel platform for supramolecular chromic smart tools
R Diana, U Caruso, B Panunzi - Polymers, 2021 - mdpi.com
The unique role of the zinc (II) cation prompted us to cut a cross-section of the large and
complex topic of the stimuli-responsive coordination polymers (CPs). Due to its flexible …
complex topic of the stimuli-responsive coordination polymers (CPs). Due to its flexible …
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond
The calculation of the full vibrational spectrum (Infrared or Raman) of very large systems
(say larger than one thousand atoms) is not only very expensive, but also of relatively low …
(say larger than one thousand atoms) is not only very expensive, but also of relatively low …
Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis
The lattice structures, electronic characteristics and spectroscopic features of the three
vicinal substitutional, spin zero defects, N sN s (A-centre), B sB s, and B sN s in diamond are …
vicinal substitutional, spin zero defects, N sN s (A-centre), B sB s, and B sN s in diamond are …