Journeys in crystal energy landscapes: actual and virtual structures in polymorphic 5-nitrobenzo[][1,2,5]thiadiazole von Gentile, Francesco Silvio, Parisi, Emmanuele, Centore, Roberto

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

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How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds von Pascale, Fabien, Doll, Klaus, Gentile, Francesco Silvio, Dovesi, Roberto

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Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study von Gentile, Francesco Silvio, Pannico, Marianna, Causà, Mauro, Mensitieri, Giuseppe, Di Palma, Giulio, Scherillo, Giuseppe, Musto, Pellegrino

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The CRYSTAL code, 1976–2020 and beyond, a long story von Dovesi, Roberto, Pascale, Fabien, Civalleri, Bartolomeo, Doll, Klaus, Harrison, Nicholas M., Bush, Ian, D’Arco, Philippe, Noël, Yves, Rérat, Michel, Carbonnière, Philippe, Causà, Mauro, Salustro, Simone, Lacivita, Valentina, Kirtman, Bernard, Ferrari, Anna Maria, Gentile, Francesco Silvio, Baima, Jacopo, Ferrero, Mauro, Demichelis, Raffaella, De La Pierre, Marco

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Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra von Platonenko, Alexander, Gentile, Francesco Silvio, Pascale, Fabien, D'Arco, Philippe, Dovesi, Roberto

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Effect of chalcogen bonding on the packing and coordination geometry in hybrid organic-inorganic Cu() networks von Parisi, Emmanuele, Carella, Antonio, Borbone, Fabio, Chiarella, Fabio, Gentile, Francesco Silvio, Centore, Roberto

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Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties von Platonenko, Alexander, Gentile, Francesco Silvio, Pascale, Fabien, Ferrari, Anna Maria, D'Amore, Maddalena, Dovesi, Roberto

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AIEgen orthopalladated hybrid polymers for efficient inactivation of the total coliforms in urban wastewater von Sessa, Lucia, Diana, Rosita, Gentile, Francesco Silvio, Mazzaglia, Fabio, Panunzi, Barbara

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Insights into Two Novel Orthopalladated Chromophores with Antimicrobial Activity against Escherichia coli von Diana, Rosita, Gentile, Francesco Silvio, Carella, Antonio, Di Costanzo, Luigi, Panunzi, Barbara

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A Novel L-Shaped Fluorescent Probe for AIE Sensing of Zinc (II) Ion by a DR/NIR Response von Diana, Rosita, Caruso, Ugo, Gentile, Francesco Silvio, Di Costanzo, Luigi, Panunzi, Barbara

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Thermo-Induced Fluorochromism in Two AIE Zinc Complexes: A Deep Insight into the Structure-Property Relationship von Diana, Rosita, Caruso, Ugo, Gentile, Francesco Silvio, Di Costanzo, Luigi, Musto, Pellegrino, Panunzi, Barbara

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The NV N charged pair in diamond: a quantum-mechanical investigation von Ferrari, Anna Maria, El-Kelany, Khaled E, Gentile, Francesco Silvio, D'Amore, Maddalena, Dovesi, Roberto

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Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment von Gentile, Francesco Silvio, Salustro, Simone, Desmarais, Jacques Kontak, Ferrari, Anna Maria, D'Arco, Philippe, Dovesi, Roberto

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A DR/NIR Hybrid Polymeric Tool for Functional Bio-Coatings: Theoretical Study, Cytotoxicity, and Antimicrobial Activity von Diana, Rosita, Gentile, Francesco Silvio, Concilio, Simona, Petrella, Antonello, Belvedere, Raffaella, Schibeci, Martina, Arciello, Angela, Di Costanzo, Luigi, Panunzi, Barbara

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Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis von Gentile, Francesco Silvio, Salustro, Simone, Di Palma, Giulio, Causà, Mauro, D’Arco, Philippe, Dovesi, Roberto

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

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The VN3H defect in diamond: a quantum-mechanical characterization von Gentile, Francesco Silvio, Salustro, Simone, Causà, Mauro, Erba, Alessandro, Carbonniére, Philippe, Dovesi, Roberto

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The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation von 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 von Gentile, Francesco Silvio, Diana, Rosita, Panunzi, Barbara, Caruso, Ugo, Platonenko, Alexander, Pascale, Fabien, Dovesi, Roberto

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