| A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler–Natta catalysts–1: TiCl4 adsorption on MgCl2 crystal surfaces M D’Amore, R Credendino, PHM Budzelaar, M Causá, V Busico Journal of catalysis 286, 103-110, 2012 | 123 | 2012 |
| Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler–Natta Catalysts M D’Amore, KS Thushara, A Piovano, M Causa, S Bordiga, E Groppo ACS Catalysis 6 (9), 5786-5796, 2016 | 92 | 2016 |
| Probing the Coordinative Unsaturation and Local Environment of Ti3+ Sites in an Activated High‐Yield Ziegler–Natta Catalyst E Morra, E Giamello, S Van Doorslaer, G Antinucci, M D'Amore, V Busico, ... Angewandte Chemie 127 (16), 4939-4942, 2015 | 79 | 2015 |
| Periodic Hybrid DFT Approach (Including Dispersion) to MgCl2-Supported Ziegler–Natta Catalysts. 2. Model Electron Donor Adsorption on MgCl2 Crystal Surfaces F Capone, L Rongo, M D’Amore, PHM Budzelaar, V Busico The Journal of Physical Chemistry C 117 (46), 24345-24353, 2013 | 61 | 2013 |
| Periodic and high-temperature disordered conformations of polytetrafluoroethylene chains: an ab initio modeling M D'Amore, G Talarico, V Barone Journal of the American Chemical Society 128 (4), 1099-1108, 2006 | 57 | 2006 |
| Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering T Wada, G Takasao, A Piovano, M D'Amore, A Thakur, P Chammingkwan, ... Journal of catalysis 385, 76-86, 2020 | 39 | 2020 |
| Spectroscopic Evidences for TiCl4/Donor Complexes on the Surface of MgCl2-Supported Ziegler–Natta Catalysts A Piovano, M D’Amore, KS Thushara, E Groppo The Journal of Physical Chemistry C 122 (10), 5615-5626, 2018 | 38 | 2018 |
| Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution M D'Amore, R Improta, V Barone The Journal of Physical Chemistry A 107 (32), 6264-6269, 2003 | 37 | 2003 |
| Electron localization function and maximum probability domains analysis of semi-ionic oxides crystals, surfaces and surface defects M Causà, M D’Amore, F Gentile, M Menendez, M Calatayud Computational and Theoretical Chemistry 1053, 315-321, 2015 | 29 | 2015 |
| Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation A Piovano, M D'Amore, T Wada, PC Bruzzese, G Takasao, A Thakur, ... Journal of catalysis 387, 1-11, 2020 | 28 | 2020 |
| The influence of alcohols in driving the morphology of magnesium chloride nanocrystals KS Thushara, M D'Amore, A Piovano, S Bordiga, E Groppo ChemCatChem 9 (10), 1782-1787, 2017 | 25 | 2017 |
| The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry M Causa, M D’Amore, C Garzillo, F Gentile, A Savin Applications of density functional theory to biological and bioinorganic …, 2013 | 23 | 2013 |
| Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties A Platonenko, FS Gentile, F Pascale, AM Ferrari, M D’amore, R Dovesi Physical Chemistry Chemical Physics 21 (37), 20939-20950, 2019 | 21 | 2019 |
| Disordered chain conformations of poly (tetrafluoroethylene) in the high-temperature crystalline form I M D'Amore, F Auriemma, C De Rosa, V Barone Macromolecules 37 (25), 9473-9480, 2004 | 21 | 2004 |
| Binding of nucleic acid components to the serpentinite-hosted hydrothermal mineral brucite T Fornaro, JR Brucato, C Feuillie, DA Sverjensky, RM Hazen, R Brunetto, ... Astrobiology 18 (8), 989-1007, 2018 | 20 | 2018 |
| Elucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling M D’Amore, B Civalleri, IJ Bush, E Albanese, M Ferrabone The Journal of Physical Chemistry C 123 (47), 28677-28687, 2019 | 17 | 2019 |
| Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocomposite M Signorile, JG Vitillo, M D’Amore, V Crocellà, G Ricchiardi, S Bordiga The Journal of Physical Chemistry C 123 (28), 17214-17224, 2019 | 17 | 2019 |
| A quantum mechanical study of TiCl 3 α, β and γ crystal phases: geometry, electronic structure and magnetism L Sementa, M D’Amore, V Barone, V Busico, M Causa Physical Chemistry Chemical Physics 11 (47), 11264-11275, 2009 | 17 | 2009 |
| Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT M D’amore, G Takasao, H Chikuma, T Wada, T Taniike, F Pascale, ... The Journal of Physical Chemistry C 125 (36), 20048-20058, 2021 | 13 | 2021 |
| Applications of density functional theory to biological and bioinorganic chemistry M Causá, M D’Amore, C Garzillo, F Gentile, A Savin Springer 150, 119-141, 2013 | 11 | 2013 |
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