Search Results - "Gentile, Francesco Silvio"

Strategies for the optimization of the structure of crystalline compounds by Pascale, Fabien, D'Arco, Philippe, Gentile, Francesco, Dovesi, Roberto

“…When different proposals exist (or can reasonably be formulated) for the size of the unit cell (in terms of number of atoms) and space group of crystalline…”
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How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds by Pascale, Fabien, Doll, Klaus, Gentile, Francesco Silvio, Dovesi, Roberto

“…The ferromagnetic and antiferromagnetic wave functions of the KMnF3 perovskite have been evaluated quantum‐mechanically by using an all electron approach and,…”
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Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra by Platonenko, Alexander, Gentile, Francesco Silvio, Pascale, Fabien, D'Arco, Philippe, Dovesi, Roberto

“…The Infrared (IR) and Raman spectra of various interstitial carbon defects in silicon are computed at the quantum mechanical level by using an all electron…”
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AIEgen orthopalladated hybrid polymers for efficient inactivation of the total coliforms in urban wastewater by Sessa, Lucia, Diana, Rosita, Gentile, Francesco Silvio, Mazzaglia, Fabio, Panunzi, Barbara

“…Monitorable AIE polymers with a bioactive pattern are employed in advanced biomedical applications such as functional coatings, theranostic probes, and…”
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Insights into Two Novel Orthopalladated Chromophores with Antimicrobial Activity against Escherichia coli by Diana, Rosita, Gentile, Francesco Silvio, Carella, Antonio, Di Costanzo, Luigi, Panunzi, Barbara

“…Advanced chromophoric tools, besides being biologically active, need to meet the expectations of the technological demands including stability, colour…”
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A Novel L-Shaped Fluorescent Probe for AIE Sensing of Zinc (II) Ion by a DR/NIR Response by Diana, Rosita, Caruso, Ugo, Gentile, Francesco Silvio, Di Costanzo, Luigi, Panunzi, Barbara

“…In the field of optical sensors, small molecules responsive to metal cations are of current interest. Probes displaying aggregation-induced emission (AIE) can…”
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Thermo-Induced Fluorochromism in Two AIE Zinc Complexes: A Deep Insight into the Structure-Property Relationship by Diana, Rosita, Caruso, Ugo, Gentile, Francesco Silvio, Di Costanzo, Luigi, Musto, Pellegrino, Panunzi, Barbara

“…Solid-state emitters exhibiting mechano-fluorochromic or thermo-fluorochromic responses represent the foundation of smart tools for novel technological…”
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Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis by Gentile, Francesco Silvio, Salustro, Simone, Di Palma, Giulio, Causà, Mauro, D’Arco, Philippe, Dovesi, Roberto

“…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…”
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On the Models for the Investigation of Charged Defects in Solids: The Case of the VN– Defect in Diamond by Dovesi, Roberto, Gentile, Francesco Silvio, Ferrari, Anna Maria, Pascale, Fabien, Salustro, Simone, D’Arco, Philippe

“…Local charged defects in periodic systems are usually investigated by adopting the supercell charge compensated (CC) model, which consists of two main…”
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A DR/NIR Hybrid Polymeric Tool for Functional Bio-Coatings: Theoretical Study, Cytotoxicity, and Antimicrobial Activity by Diana, Rosita, Gentile, Francesco Silvio, Concilio, Simona, Petrella, Antonello, Belvedere, Raffaella, Schibeci, Martina, Arciello, Angela, Di Costanzo, Luigi, Panunzi, Barbara

“…Among modern biomaterials, hybrid tools containing an organic component and a metal cation are recognized as added value, and, for many advanced biomedical…”
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The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation by Salustro, Simone, Gentile, Francesco Silvio, Erba, Alessandro, Carbonniére, Philippe, El-Kelany, Khaled E., Dovesi, Roberto

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Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment by Gentile, Francesco Silvio, Diana, Rosita, Panunzi, Barbara, Caruso, Ugo, Platonenko, Alexander, Pascale, Fabien, Dovesi, Roberto

“…The phase transitions between paraelectric (PE) and ferroelectric (FE) isomorph phases of LiNbO3 have been investigated quantum mechanically by using a…”
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Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties by Ferrari, Anna Maria, Salustro, Simone, Gentile, Francesco Silvio, Mackrodt, William C., Dovesi, Roberto

“…This paper reports the fully-relaxed lattice and electronic structures, vibrational spectra, and hyperfine coupling constants of the substitutional Ns defect…”
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The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response by Di Palma, Giulio, Kirtman, Bernard, Gentile, Francesco Silvio, Platonenko, Alexander, Ferrari, Anna Maria, Dovesi, Roberto

“…The VN2− defect in diamond consists of a vacancy surrounded by two substitutional nitrogen atoms, which lower the local symmetry from Td to C2v. Calculations…”
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A versatile pH-sensitive hydrogel based on a high-performance dye: Monitoring the freshness of milk and chicken meat by Diana, Rosita, Milzi, Ludovica, Gentile, Francesco Silvio, Pannico, Marianna, Musto, Pellegrino, Maiello, Anna, Panunzi, Barbara

“…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…”
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Colorimetric recognition of multiple first-row transition metals: A single water-soluble chemosensor in acidic and basic conditions by Diana, Rosita, Caruso, Ugo, Di Costanzo, Luigi, Gentile, Francesco Silvio, Panunzi, Barbara

“…A new tripodal chemosensor named PoPAP for colorimetric-enhancing detection of four metal ions from first-row transition series by combining pyridyl and…”
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Structural feature of thermo-induced fluorochromism in a 1D zinc coordination polymer. A cross-analysis by PL and FTIR spectroscopy, and DFT formalism by Diana, Rosita, Caruso, Ugo, Gentile, Francesco Silvio, Di Costanzo, Luigi, Musto, Pellegrino, Panunzi, Barbara

“…The latest tools for applications in chemical, environmental, and biological sciences are based on stimuli-responsive materials. Due to their easy detectable…”
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Insights into Two Novel Orthopalladated Chromophores with Antimicrobial Activity against IEscherichia coli/I by Diana, Rosita, Gentile, Francesco Silvio, Carella, Antonio, Di Costanzo, Luigi, Panunzi, Barbara

“…Advanced chromophoric tools, besides being biologically active, need to meet the expectations of the technological demands including stability, colour…”
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The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies by Ferrari, Anna Maria, D'Amore, Maddalena, El-Kelany, Khaled E., Gentile, Francesco Silvio, Dovesi, Roberto

“…The NV0 defect in diamond has been investigated quantum-mechanically, by analyzing its structural, electronic, vibrational and magnetic properties. The…”
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Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals by Gentile, Francesco Silvio, Picca, Francesca, De Falco, Gianluigi, Commodo, Mario, Minutolo, Patrizia, Causà, Mauro, D'Anna, Andrea

“…Recent advances in the soot studies have shown experimental evidences of π-radicals and cross-linked structures among the molecular constituents of…”
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