Sfoglia per Autore  MAGISTRATO, ALESSANDRA

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Mostrati risultati da 1 a 20 di 136
Titolo Data di pubblicazione Autori File
Electronically and sterically induced structural distortions in square-planar d(8) complexes 1-gen-2000 MAGISTRATO, ALESSANDRA +
Three- and four-center trans effects in triply bonded ditungsten complexes: An ab initio molecular dynamics study of compounds with stoichiometry W2Cl4(NHEt)(2)(PMe3)(2) 1-gen-2000 MAGISTRATO, ALESSANDRA +
Cis-trans isomerization in triply-bonded ditungsten complexes: A multitude of possible pathways 1-gen-2001 MAGISTRATO, ALESSANDRA +
The role of pi-pi, stacking interactions in square planar palladium complexes. Combined quantum mechanics/molecular mechanics QM/MM studie 1-gen-2001 MAGISTRATO, ALESSANDRA +
Isolation of a Highly Persistent Diphosphanyl Radical: The Phosphorus Analogue of a Hydrazyl 1-gen-2001 Magistrato, Alessandra +
‘Molecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Hybrid QM/MM Molecular Dynamics Simulations’ 1-gen-2002 MAGISTRATO, ALESSANDRA +
Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations. 1-gen-2002 Magistrato, A +
Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations. 1-gen-2002 Magistrato, A +
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions 1-gen-2002 Laio, A.Magistrato, A. +
Dialkyl effect on enantioselectivity: pi-stacking as a structural feature in P,N complexes of palladium(II) 1-gen-2002 MAGISTRATO, ALESSANDRA +
Characterization of the dizinc analogue of the synthetic diiron protein DF1 using ab initio and hybrid quantum/classical molecular dynamics simulations 1-gen-2003 Magistrato, A.Laio, A. +
Direct observation of an equilibrium between two anion-cation orientations in olefin Pt(II) complex ion pairs by HOESY NMR spectroscopy 1-gen-2003 MAGISTRATO, ALESSANDRA +
Nitrogen fixation by a biologically-inspired catalyst: An ab initio and hybrid qm/mm molecular dynamics study 1-gen-2004 Magistrato ACarloni P
First-principles simulations of C-S bond cleavage in rhenium thioether complexes 1-gen-2004 MAGISTRATO, ALESSANDRA +
Enantioselective palladium-catalyzed hydrosilylation of styrene: Detailed reaction mechanism from first-principles and hybrid QM/MM molecular dynamics simulations 1-gen-2004 MAGISTRATO, ALESSANDRA +
Theoretical studies of the reductive C-S bond cleavage in complexes of the form [M(9S3)(2)](2+) (M = Re, Tc, and Ru; 9S3=1,4,7-trithiacyclononane) 1-gen-2004 Magistrato, A. +
Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of rhodium(III): experimental evidence and theoretical support for an eta1-arene structure 1-gen-2004 MAGISTRATO, ALESSANDRA +
Ab initio molecular dynamics simulations of biologically relevant systems 1-gen-2005 MAGISTRATO, ALESSANDRA +
Ionic charge transfer effects in water, channels and enzymes 1-gen-2005 Dal Peraro, MatteoRaugei, SimoneMagistrato, ACarloni, P +
Mechanism of proteolysis of anthrax lethal factor. An ab initio and hybrid QM/MM molecular dynamics study 1-gen-2005 Magistrato Alessandra
Mostrati risultati da 1 a 20 di 136
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