BRUSCHI, MAURIZIO
BRUSCHI, MAURIZIO
DIPARTIMENTO DI SCIENZE DELL'AMBIENTE E DELLA TERRA (DEPARTMENT OF EARTH AND ENVIRONMENTAL SCIENCES - DISAT)
Computational methods in the prediction of the atmospheric reactivity of aromatic compounds.
2000 Rindone, B; Bolzacchini, E; Orlandini, M; Bruschi, M; Fantucci, P
Gas-phase reaction of phenol with NO3
2001 Bolzacchini, E; Bruschi, M; Hjorth, J; Meinardi, S; Orlandi, M; Rindone, B; Rosenbohm, E
Trans versus geminal electron delocalization in tetra- and diethynylethenes: A new method of analysis
2002 Bruschi, M; Giuffreda, M; Luthi, H
DFT investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe](H) subcluster of Fe-only hydrogenases
2002 Bruschi, M; Fantucci, P; De Gioia, L
Tailoring transition metal complexes for non linear optics applications - A theoretical investigation of the electronic structure of M(CO)(x)ClyL complexes (M = Cr, W, Re, Ru, Os, Rh, Ir; L = Pyz, PyzBF(3), BPE, BPEBF3)
2003 Bruschi, M; Fantucci, P; Pizzotti, M; Rovizzi, C
Theoretical study of hydration of cyanamide and carbodiimide
2003 Tordini, F; Bencini, A; Bruschi, M; DE GIOIA, L; Zampella, G; Fantucci, P
Density functional theory investigation of the active site of [Fe]-hydrogenases: Effects of redox state and ligand characteristics on structural, electronic, and reactivity properties of complexes related to the [2Fe](H) subcluster
2003 Bruschi, M; Fantucci, P; De Gioia, L
Density functional theory investigation of the active site of Fe-hydrogenases. Systematic study of the effects of redox state and ligands hardness on structural and electronic properties of complexes related to the [2Fe](H) subcluster
2004 Bruschi, M; Fantucci, P; DE GIOIA, L
A theoretical study of spin states in Ni-S-4 complexes and models of the [NiFe] hydrogenase active site
2004 Bruschi, M; DE GIOIA, L; Zampella, G; Reiher, M; Fantucci, P; Stein, M
Electron delocalization in linearly pi-conjugated systems: A concept for quantitative analysis
2004 Giuffreda, M; Bruschi, M; Luthi, H
A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions
2004 Pizzotti, M; Annoni, E; Ugo, R; Bruni, S; Quici, S; Fantucci, P; Bruschi, M; Zerbi, G; Del Zoppo, M
Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway
2005 Zampella, G; Bruschi, M; Fantucci, P; Razavet, M; Pickett, C; DE GIOIA, L
'Measuring' electron delocalization in π-conjugated systems
2005 Bruschi, M; Giuffreda, M; Luthi, H
Through versus cross electron delocalization in polytriacetylene oligomers: A computational analysis
2005 Bruschi, M; Giuffreda, M; Luethi, H
A new multivalent cluster: synthesis, electrochemistry, solid state structure and computational studies on the iron-nickel mixed-metal nitride anions [Fe6Ni6N2(CO)24]n- (n = 2-4)
2005 DELLA PERGOLA, R; Bruschi, M; Fabrizi de Biani, F; Fumagalli, A; Garlaschelli, L; Laschi, F; Manassero, M; Sansoni, M; Zanello, P
Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M(CO)(5)L complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF(3), BPE, BPEBF3)
2005 Bruschi, M; Fantucci, P; Pizzotti, M
Synthesis of the H-cluster framework of iron-only hydrogenase
2005 Tard, C; Liu, X; Ibrahim, S; Bruschi, M; DE GIOIA, L; Davies, S; Yang, X; Wang, L; Sawers, G; Pickett, C
Synthesis, electronic characterisation and significant second-order non-linear optical responses of meso-tetraphenylporphyrins and their Zn-II complexes carrying a push or pull group in the beta pyrrolic position
2005 Annoni, E; Pizzotti, M; Ugo, R; Quici, S; Morotti, T; Bruschi, M; Mussini, P
DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases
2005 Bruschi, M; Zampella, G; Fantucci, P; DE GIOIA, L
DFT investigation of H-2 activation by [M(NHPnPr(3))(' S3 ')] (M = Ni, Pd). Insight into key factors relevant to the design of hydrogenase functional models
2005 Zampella, G; Bruschi, M; Fantucci, P; DE GIOIA, L