Sfoglia per Autore
Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study
2020 Gentile, F. S.; Pannico, M.; Causà, Mauro; Mensitieri, G.; Di Palma, G.; Scherillo, G.; Musto, P.
On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques
2020 Levi, G.; Causa', M.; Cortese, L.; Salatino, P.; Senneca, O.
Hierarchy of Intermolecular Interactions and Selective Topochemical Reactivity in Different Polymorphs of Fused-Ring Heteroaromatics
2020 Centore, Roberto; Borbone, Fabio; Carella, Antonio; Causa', Mauro; Fusco, Sandra; Silvio Gentile, Francesco; Parisi, Emmanuele
The CRYSTAL code, 1976-2020 and beyond, a long story
2020 Dovesi, Roberto; Pascale, Fabien; Civalleri, Bartolomeo; Doll, Klaus; Harrison, Nicholas M; Bush, Ian; D'Arco, Philippe; Noël, Yves; Rérat, Michel; Carbonnière, Philippe; Causa', Mauro; Salustro, Simone; Lacivita, Valentina; Kirtman, Bernard; Ferrari, Anna Maria; Gentile, Francesco Silvio; Baima, Jacopo; Ferrero, Mauro; Demichelis, Raffaella; De La Pierre, Marco
Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals
2020 Gentile, F.; Picca, F.; De Falco, G.; Commodo, M.; Minutolo, P.; Causà, M.; D'Anna, A.
N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties
2020 Di Palma, G.; Gentile, F. S.; Lacivita, V.; Mackrodt, W. C.; Causa', M.; Dovesi, R.
Strong Metal-Support Interactions of TiN- and TiO2-Nickel Nanocomposite Catalysts
2018 Gage Samuel, H.; Ngo, Chilan; Molinari, Valerio; Causa, Mauro; Richards Ryan, M.; Gentile Francesco Silvio, ; Pylypenko, Svitlana; Esposito, Davide
Translating Microscopic Molecular Motion into Macroscopic Body Motion: Reversible Self-Reshaping in the Solid State Transition of an Organic Crystal
2018 Centore, Roberto; Causa', Mauro
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis
2018 Gentile, Francesco Silvio; Salustro, Simone; Di Palma, Giulio; Causa, Mauro; D'Arco, Philippe; Dovesi, Roberto
Actual and virtual structures in molecular crystals
2017 Causa', Mauro; Centore, Roberto
The VN3H defect in diamond: a quantum-mechanical characterization
2017 Gentile Francesco Silvio, ; Salustro, Simone; Causa, Mauro; Erba, Alessandro; Carbonniere, Philippe; Dovesi, Roberto
Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides
2017 Levi, G.; Causa', Mauro; Lacovig, P.; Salatino, Piero; Senneca, O.
Strong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals
2016 Panda, Manas K; Centore, Roberto; Causa', Mauro; Tuzi, Angela; Borbone, Fabio; Naumov, Panče
Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler-Natta Catalysts
2016 D'Amore, Maddalena; Thushara, K. S.; Piovano, Alessandro; Causa, Mauro; Bordiga, Silvia; Groppo, Elena
Competition between Polar and Centrosymmetric Packings in Molecular Crystals: Analysis of Actual and Virtual Structures
2016 Centore, Roberto; Fusco, Sandra; Capone, Fabio; Causa', Mauro
Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS
2015 Levi, Gianluca; Senneca, Osvalda; Causa', Mauro; Salatino, Piero; Lacovig, Paolo; Lizzit, Silvano
Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects
2015 Causa, Mauro; D'Amore, Maddalena; Gentile Francesco, Silvio; Menendez, Marcos; Calatayud, Monica
Six questions on topology in theoretical chemistry
2015 Ayers, P. L.; Boyd, R. J.; Bultinck, P.; Caffarel, M.; Carbó-Dorca, R.; Causá, M.; Cioslowski, J.; Contreras-Garcia, J.; Cooper, D. L.; Coppens, P.; Gatti, C.; Grabowsky, S.; Lazzeretti, P.; Macchi, P.; Martín, Pendás; Popelier, Á.; Ruedenberg, P. L. A.; Rzepa, K.; Savin, H.; Sax, A.; Schwarz, A.; Shahbazian, W. H. E.; Silvi, S.; Solà, B.; Tsirelson, M.
Polar versus centrosymmetric crystal structures in imines of 4-hydroxy-benzohydrazide: a joint experimental and theoretical analysis
2014 Centore, Roberto; Fusco, Sandra; Francesca, Cerciello; Causa', Mauro; Capone, Fabio
Mono- and dinuclear ZnII complexes with high solid state PL quantum yield
2014 Borbone, Fabio; Caruso, Ugo; Causa', Mauro; Fusco, S.; Panunzi, Barbara; Roviello, Antonio; Shikler, R.; Tuzi, Angela
Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
---|---|---|---|---|
Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study | 1.1 Articolo in rivista | 2020 | Gentile, F. S.; Pannico, M.; Causà, Mauro; Mensitieri, G.; Di Palma, G.; Scherillo, G.; Musto, P. | |
On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques | 1.1 Articolo in rivista | 2020 | Levi, G.; Causa', M.; Cortese, L.; Salatino, P.; Senneca, O. | |
Hierarchy of Intermolecular Interactions and Selective Topochemical Reactivity in Different Polymorphs of Fused-Ring Heteroaromatics | 1.1 Articolo in rivista | 2020 | Centore, Roberto; Borbone, Fabio; Carella, Antonio; Causa', Mauro; Fusco, Sandra; Silvio Gentile, Francesco; Parisi, Emmanuele | |
The CRYSTAL code, 1976-2020 and beyond, a long story | 1.1 Articolo in rivista | 2020 | Dovesi, Roberto; Pascale, Fabien; Civalleri, Bartolomeo; Doll, Klaus; Harrison, Nicholas M; Bush, Ian; D'Arco, Philippe; Noël, Yves; Rérat, Michel; Carbonnière, Philippe; Causa', Mauro; Salustro, Simone; Lacivita, Valentina; Kirtman, Bernard; Ferrari, Anna Maria; Gentile, Francesco Silvio; Baima, Jacopo; Ferrero, Mauro; Demichelis, Raffaella; De La Pierre, Marco | |
Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals | 1.1 Articolo in rivista | 2020 | Gentile, F.; Picca, F.; De Falco, G.; Commodo, M.; Minutolo, P.; Causà, M.; D'Anna, A. | |
N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties | 1.1 Articolo in rivista | 2020 | Di Palma, G.; Gentile, F. S.; Lacivita, V.; Mackrodt, W. C.; Causa', M.; Dovesi, R. | |
Strong Metal-Support Interactions of TiN- and TiO2-Nickel Nanocomposite Catalysts | 1.1 Articolo in rivista | 2018 | Gage Samuel, H.; Ngo, Chilan; Molinari, Valerio; Causa, Mauro; Richards Ryan, M.; Gentile Francesco Silvio, ; Pylypenko, Svitlana; Esposito, Davide | |
Translating Microscopic Molecular Motion into Macroscopic Body Motion: Reversible Self-Reshaping in the Solid State Transition of an Organic Crystal | 1.1 Articolo in rivista | 2018 | Centore, Roberto; Causa', Mauro | |
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis | 1.1 Articolo in rivista | 2018 | Gentile, Francesco Silvio; Salustro, Simone; Di Palma, Giulio; Causa, Mauro; D'Arco, Philippe; Dovesi, Roberto | |
Actual and virtual structures in molecular crystals | 1.1 Articolo in rivista | 2017 | Causa', Mauro; Centore, Roberto | |
The VN3H defect in diamond: a quantum-mechanical characterization | 1.1 Articolo in rivista | 2017 | Gentile Francesco Silvio, ; Salustro, Simone; Causa, Mauro; Erba, Alessandro; Carbonniere, Philippe; Dovesi, Roberto | |
Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides | 1.1 Articolo in rivista | 2017 | Levi, G.; Causa', Mauro; Lacovig, P.; Salatino, Piero; Senneca, O. | |
Strong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals | 1.1 Articolo in rivista | 2016 | Panda, Manas K; Centore, Roberto; Causa', Mauro; Tuzi, Angela; Borbone, Fabio; Naumov, Panče | |
Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler-Natta Catalysts | 1.1 Articolo in rivista | 2016 | D'Amore, Maddalena; Thushara, K. S.; Piovano, Alessandro; Causa, Mauro; Bordiga, Silvia; Groppo, Elena | |
Competition between Polar and Centrosymmetric Packings in Molecular Crystals: Analysis of Actual and Virtual Structures | 1.1 Articolo in rivista | 2016 | Centore, Roberto; Fusco, Sandra; Capone, Fabio; Causa', Mauro | |
Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS | 1.1 Articolo in rivista | 2015 | Levi, Gianluca; Senneca, Osvalda; Causa', Mauro; Salatino, Piero; Lacovig, Paolo; Lizzit, Silvano | |
Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects | 1.1 Articolo in rivista | 2015 | Causa, Mauro; D'Amore, Maddalena; Gentile Francesco, Silvio; Menendez, Marcos; Calatayud, Monica | |
Six questions on topology in theoretical chemistry | 1.1 Articolo in rivista | 2015 | Ayers, P. L.; Boyd, R. J.; Bultinck, P.; Caffarel, M.; Carbó-Dorca, R.; Causá, M.; Cioslowski, J.; Contreras-Garcia, J.; Cooper, D. L.; Coppens, P.; Gatti, C.; Grabowsky, S.; Lazzeretti, P.; Macchi, P.; Martín, Pendás; Popelier, Á.; Ruedenberg, P. L. A.; Rzepa, K.; Savin, H.; Sax, A.; Schwarz, A.; Shahbazian, W. H. E.; Silvi, S.; Solà, B.; Tsirelson, M. | |
Polar versus centrosymmetric crystal structures in imines of 4-hydroxy-benzohydrazide: a joint experimental and theoretical analysis | 4.3 Poster | 2014 | Centore, Roberto; Fusco, Sandra; Francesca, Cerciello; Causa', Mauro; Capone, Fabio | |
Mono- and dinuclear ZnII complexes with high solid state PL quantum yield | 4.3 Poster | 2014 | Borbone, Fabio; Caruso, Ugo; Causa', Mauro; Fusco, S.; Panunzi, Barbara; Roviello, Antonio; Shikler, R.; Tuzi, Angela |
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