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Results: 1-12 |
Results: 12
Ab initio adiabatic dynamics combined with Wigner distribution approach tofemtosecond pump-probe negative ion to neutral to positive ion (NeNePo) spectroscopy of Ag2Au, Ag-4, and Au-4 clusters
Authors: Mitric, R Hartmann, M Stanca, B Bonacic-Koutecky, V Fantucci, P
Citation: R. Mitric et al., Ab initio adiabatic dynamics combined with Wigner distribution approach tofemtosecond pump-probe negative ion to neutral to positive ion (NeNePo) spectroscopy of Ag2Au, Ag-4, and Au-4 clusters, J PHYS CH A, 105(39), 2001, pp. 8892-8905
Theoretical study of the reactivity of bismuth oxide cluster cations with ethene in the presence of molecular oxygen
Authors: Bienati, M Bonacic-Koutecky, V Fantucci, P
Citation: M. Bienati et al., Theoretical study of the reactivity of bismuth oxide cluster cations with ethene in the presence of molecular oxygen, J PHYS CH A, 104(30), 2000, pp. 6983-6992
Quadratic hyperpolarizability enhancement of para-substituted pyridines upon coordination to organometallic moieties: The ambivalent donor or acceptor role of the metal
Authors: Roberto, D Ugo, R Bruni, S Cariati, E Cariati, F Fantucci, P Invernizzi, I Quici, S Ledoux, I Zyss, J
Citation: D. Roberto et al., Quadratic hyperpolarizability enhancement of para-substituted pyridines upon coordination to organometallic moieties: The ambivalent donor or acceptor role of the metal, ORGANOMETAL, 19(9), 2000, pp. 1775-1788
Structural and optical properties of small oxygen-doped- and pure-silver clusters
Authors: Bonacic-Koutecky, V Boiron, M Pittner, J Fantucci, P Koutecky, J
Citation: V. Bonacic-koutecky et al., Structural and optical properties of small oxygen-doped- and pure-silver clusters, EUR PHY J D, 9(1-4), 1999, pp. 183-187
The electronic structure and magnetic properties of the nickel tetramer and its partially carbonylated forms
Authors: Bienati, M Bonacic-Koutecky, V Fantucci, P
Citation: M. Bienati et al., The electronic structure and magnetic properties of the nickel tetramer and its partially carbonylated forms, EUR PHY J D, 9(1-4), 1999, pp. 467-473
Catechol(amine)s as probes of lactoperoxidase catalytic site structure: Spectroscopic and modeling studies
Authors: Ferrari, RP Traversa, S De Gioia, L Fantucci, P Suriano, G Ghibaudi, EM
Citation: Rp. Ferrari et al., Catechol(amine)s as probes of lactoperoxidase catalytic site structure: Spectroscopic and modeling studies, J BIOL I CH, 4(1), 1999, pp. 12-20
A molecular dynamics investigation of the resting, hydrogen peroxide-boundand compound II forms of cytochrome C peroxidase and Artromyces ramosus peroxidase
Authors: De Gioia, L Fantucci, P
Citation: L. De Gioia et P. Fantucci, A molecular dynamics investigation of the resting, hydrogen peroxide-boundand compound II forms of cytochrome C peroxidase and Artromyces ramosus peroxidase, THEOCHEM, 469, 1999, pp. 41-53
An accurate relativistic effective core potential for excited states of Agatom: An application for studying the absorption spectra of Ag-n and Ag-n(+) clusters
Authors: Bonacic-Koutecky, V Pittner, J Boiron, M Fantucci, P
Citation: V. Bonacic-koutecky et al., An accurate relativistic effective core potential for excited states of Agatom: An application for studying the absorption spectra of Ag-n and Ag-n(+) clusters, J CHEM PHYS, 110(8), 1999, pp. 3876-3886
Ab initio investigation of the structural and electronic differences between active-site models of [NiFe] and [NiFeSe] hydrogenases
Authors: De Gioia, L Fantucci, P Guigliarelli, B Bertrand, P
Citation: L. De Gioia et al., Ab initio investigation of the structural and electronic differences between active-site models of [NiFe] and [NiFeSe] hydrogenases, INT J QUANT, 73(2), 1999, pp. 187-195
Ni-Fe hydrogenases: A density functional theory study of active site models
Authors: De Gioia, L Fantucci, P Guigliarelli, B Bertrand, P
Citation: L. De Gioia et al., Ni-Fe hydrogenases: A density functional theory study of active site models, INORG CHEM, 38(11), 1999, pp. 2658-2662
Inhibitor binding studies on ascorbate oxidase
Authors: Casella, L Monzani, E Santagostini, L de Gioia, L Gullotti, M Fantucci, P Beringhelli, T Marchesini, A
Citation: L. Casella et al., Inhibitor binding studies on ascorbate oxidase, COORD CH RE, 186, 1999, pp. 619-628
The quantum-chemical approach
Authors: Bonacic-Koutecky, V Pittner, J Reichardt, D Fantucci, P Koutecky, J
Citation: V. Bonacic-koutecky et al., The quantum-chemical approach, WS THEORET, 1999, pp. 29-70
Risultati: 1-12 |