Sfoglia per Autore 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)
2000-01-01 Magistrato, Alessandra; Vandevondele, J; Rothlisberger, U.
Electronically and sterically induced structural distortions in square-planar d(8) complexes
2000-01-01 Magistrato, Alessandra; Merlin, M; Pregosin, Ps; Rothlisberger, U; Albinati, A.
Isolation of a Highly Persistent Diphosphanyl Radical: The Phosphorus Analogue of a Hydrazyl
2001-01-01 Loss, Sandra; Magistrato, Alessandra; Cataldo, Laurent; Hoffmann, Stefan; Geoffroy, Michel; Röthlisberger, Ursula; Grützmacher, Hansjörg
The role of pi-pi, stacking interactions in square planar palladium complexes. Combined quantum mechanics/molecular mechanics QM/MM studie
2001-01-01 Magistrato, Alessandra; Pregosin, Ps; Albinati, A; Rothlisberger, U.
Cis-trans isomerization in triply-bonded ditungsten complexes: A multitude of possible pathways
2001-01-01 Vandevondele, J; Magistrato, Alessandra; Rothlisberger, U.
Dialkyl effect on enantioselectivity: pi-stacking as a structural feature in P,N complexes of palladium(II)
2002-01-01 Dotta, P; Magistrato, Alessandra; Rothlisberger, U; Pregosin, Ps; Albinati, A.
‘Molecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Hybrid QM/MM Molecular Dynamics Simulations’
2002-01-01 Magistrato, Alessandra; Togni, A; Rothlisberger, U; Woo, Tk
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
2002-01-01 Colombo, M. C.; Guidoni, L.; Laio, A.; Magistrato, A.; Maurer, P.; Piana, S.; Rohrig, U.; Spiegel, K.; Sulpizi, M.; Vandevondele, J.; Zumstein, M.; Rothlisberger, U.
Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations.
2002-01-01 Magistrato, A; Rothlisberger, U; Klein, Ml
Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations.
2002-01-01 Magistrato, A; Rothlisberger, U; Klein, Ml
Direct observation of an equilibrium between two anion-cation orientations in olefin Pt(II) complex ion pairs by HOESY NMR spectroscopy
2003-01-01 Macchioni, A; Magistrato, Alessandra; Orabona, I; Ruffo, F; Rothlisberger, U; Zuccaccia, C.
Characterization of the dizinc analogue of the synthetic diiron protein DF1 using ab initio and hybrid quantum/classical molecular dynamics simulations
2003-01-01 Magistrato, A.; Degrado, W. F.; Laio, A.; Rothlisberger, U.; Vandevondele, J.; Klein, M. L.
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)
2004-01-01 Maurer, P.; Magistrato, A.; Rothlisberger, U.
First-principles simulations of C-S bond cleavage in rhenium thioether complexes
2004-01-01 Magistrato, Alessandra; Maurer, P; Fassler, Tf; Rothlisherger, U.
Enantioselective palladium-catalyzed hydrosilylation of styrene: Detailed reaction mechanism from first-principles and hybrid QM/MM molecular dynamics simulations
2004-01-01 Magistrato, Alessandra; Woo, Tk; Togni, A; Rothlisberger, U.
Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of rhodium(III): experimental evidence and theoretical support for an eta1-arene structure
2004-01-01 Krumper, Jr; Gerisch, M; Magistrato, Alessandra; Rothlisberger, U; Bergman, Rg; Tilley, Td
Nitrogen fixation by a biologically-inspired catalyst: An ab initio and hybrid qm/mm molecular dynamics study
2004-01-01 Magistrato, A; Carloni, P
Ab initio molecular dynamics simulations of biologically relevant systems
2005-01-01 Magistrato, Alessandra; Carloni, P.
Mechanism of proteolysis of anthrax lethal factor. An ab initio and hybrid QM/MM molecular dynamics study
2005-01-01 Magistrato, Alessandra
Ionic charge transfer effects in water, channels and enzymes
2005-01-01 Dal Peraro, Matteo; Lamoureux, G; Ivanov, I; Raugei, Simone; Magistrato, A; Carloni, P; Klein, Ml
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