Sfoglia per Autore
A DFT mechanistic study of the synthesis of trans-Z,Z-[PtIICl(NH3){HN = C(NH2)Me}2]Cl from addition of NH3 to trans-[PtIICl2(N[tbnd]CMe)2]
2020 Casella, G.; Carlotto, S.; Mozzon, M.; Sgarbossa, P.; Bertani, R.; Casarin, M.
On-surface synthesis of extended linear graphyne molecular wires by protecting the alkynyl group
2020 Sedona, F.; Fakhrabadi, M. M. S.; Carlotto, S.; Mohebbi, E.; De Boni, F.; Casalini, S.; Casarin, M.; Sambi, M.
Covalently conjugated gold–porphyrin nanostructures
2020 Spitaleri, L.; Gangemi, C. M. A.; Purrello, R.; Nicotra, G.; Sfrazzetto, G. T.; Casella, G.; Casarin, M.; Gulino, A.
New light on an old debate: Does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding: Vs. the IR ν CN blue-shift dichotomy in organonitriles-platinum(II) complexes. A thorough density functional theory-energy decomposition analysis study
2019 Casella, G.; FONSECA GUERRA, Celia; Carlotto, S.; Sgarbossa, P.; Bertani, R.; Casarin, M.
Coordinative unsaturated CuI entities are crucial intermediates governing cell internalization of copper. A combined experimental ESI-MS and DFT study
2019 Carlotto, S.; Bonna, A.; Bossak-Ahmad, K.; Bal, W.; Porchia, M.; Casarin, M.; Tisato, F.
Spin state, electronic structure and bonding on C-scorpionate [Fe(II)Cl2(tpm)] catalyst: An experimental and computational study
2019 Carlotto, S.; Casella, G.; Floreano, L.; Verdini, A.; Ribeiro, A. P. C.; Martins, L. M. D. R. S.; Casarin, M
Comparative Experimental and Theoretical Study of the C and O K-Edge X-ray Absorption Spectroscopy in Three Highly Popular, Low Spin Organoiron Complexes: [Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]
2019 Carlotto, Silvia; Finetti, Paola; de Simone, Monica; Coreno, Marcello; Casella, Girolamo; Sambi, Mauro; Casarin, Maurizio
On-surface Photochemistry of Pre-ordered 1-Methyl-2-phenyl-acetylenes: C-H Bond Activation and Intermolecular Coupling on Highly Oriented Pyrolytic Graphite
2019 Colazzo, L.; Casarin, M.; Sambi, M.; Sedona, F.
Comparative Experimental and Theoretical Study of the Fe L 2,3 -Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Complexes: [Fe(CO) 5 ], [(η 5 -C 5 H 5 )Fe(CO)(μ-CO)] 2 , and [(η 5 -C 5 H 5 ) 2 Fe]
2019 Carlotto, S.; Finetti, P.; De Simone, M.; Coreno, M.; Casella, G.; Sambi, M.; Casarin, M.
An experimental and theoretical study of metallorganic coordination networks of tetrahydroxyquinone on Cu(111)
2019 Carlotto, Silvia; Mohebbi, Elaheh; Sedona, Francesco; Lo Cicero, Matteo; Colazzo, Luciano; Mariani, Carlo; Betti, Maria Grazia; Sambi, Mauro; Casarin, Maurizio
Correction: New light on an old debate: Does the RCN-PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding: Vs. the IR ν CN blue-shift dichotomy in organonitriles-platinum(ii) complexes. A thorough density functional theory-energy decomposition analysis study (Dalton Transactions (2019) DOI: 10.1039/c9dt02440a)
2019 Casella, G.; Guerra, C. F.; Carlotto, S.; Sgarbossa, P.; Bertani, R.; Casarin, M.
Trinuclear Cu(II) complexes from the classic [Cu2(RCOO)4(H2O)2] lantern complex and pyrazole: A DFT modelling of the reaction path
2018 Carlotto, Silvia; Pandolfo, Luciano; Casarin, Maurizio
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)
2018 Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele
Theoretical Investigation of the Electronic Properties of Three Vanadium Phthalocyaninato (Pc) Based Complexes: PcV, PcVO, and PcVI'
2018 Carlotto, Silvia; Sambi, Mauro; Rancan, Marzio; Casarin, Maurizio
Substrate involvement in dioxygen bond dissociation catalysed by iron phthalocyanine supported on Ag(100)
2018 Sedona, Francesco; Lo Cicero, Matteo; Carlotto, Silvia; Basagni, Andrea; Fakhrabadi, Mir Masoud Seyyed; Casarin, Maurizio; Sambi, Mauro
“Pigments of Life”, Molecules Well Suited to Investigate Metal–Ligand Symmetry-Restricted Covalency
2018 Casarin, Maurizio; Carlotto, Silvia
Reaction between indazole and Pd-bound isocyanides—A theoretical mechanistic study
2018 Casella, Girolamo; Casarin, Maurizio; Kukushkin, Vadim Yu; Kuznetsov, Maxim L.
The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: An experimental and theoretical study
2017 Carlotto, S.; Floreano, L.; Cossaro, A.; OSPINA DOMINGUEZ, ALBA MARINA; Rancan, M.; Sambi, M.; Casarin, M.
On-Surface Synthesis of a Pure and Long-Range-Ordered Titanium(IV)-Porphyrin Contact Layer on Titanium Dioxide
2017 Lovat, Giacomo; Forrer, Daniel; Abadia, Mikel; Dominguez, Marcos; Casarin, Maurizio; Rogero, Celia; Vittadini, Andrea; Floreano, Luca
Pt(II) nitrile complexes: new insights on old complexes from a combined experimental and theoretical study
2017 Bertani, Roberta; Mozzon, Mirto; Sgarbossa, Paolo; Tamburini, Sergio; Casarin, Maurizio; Mangione, Giulia; Casella, G; Venzo, A; Rizzato, Silvia; Albinati, Alberto
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