Sfoglia per Rivista
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.
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.
Enantioselective palladium-catalyzed hydrosilylation of styrene: Influence of electronic and steric effects on enantioselectivity and catalyst design via hybrid QM/MM molecular dynamics simulations
2006-01-01 Magistrato, A.; Togni, A.; Rothlisberger, U.
Free energy ab initio metadynamics: A new tool for the theoretical study of organometallic reactivity? Example of the C-C and C-H reductive eliminations from platinum(IV) complexes
2007-01-01 Michel, C.; Laio, A.; Mohamed, F.; Krack, M.; Parrinello, M.; Milet, A.
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.
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