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Mostrati risultati da 1 a 20 di 147
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.
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
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
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
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.
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
Actual and virtual structures in molecular crystals 1.1 Articolo in rivista 2017 Causa', Mauro; Centore, Roberto
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
Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of He-4 nanodroplets on surfaces: He-4/graphene 1.1 Articolo in rivista 2014 M. P., De; H., Stoll; B., Civalleri; Causa', Mauro; E., Voloshina; A. O., Mitrushchenkov; M., Pi
Mostrati risultati da 1 a 20 di 147
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