Sfoglia per Autore
A Theoretical Study of the Lowest Electronic States of azobenzene: The role of torsion coordinate in the cis-trans photoisomerization
2004-01-01 GAGLIARDI L; G ORLANDI; F BERNARDI; A CEMBRAN; M GARAVELLI
Local properties of quantum chemical systems: the LoProp approach
2004-01-01 GAGLIARDI L; R LINDH; G KARLSTROM
The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study
2004-01-01 J PAULOVIC; GAGLIARDI L; JM DYKE; K HIRAO
Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems
2004-01-01 GAGLIARDI L; P PYYKKO
The UV-Vis Spectra of 2-(Salicyloyl)Pyrrole and Its O-Methyl Derivative: A CASPT2 Study
2004-01-01 GIANFRANCO LA MANNA; LAURA GAGLIARDI; MAURIZIO CIOFALO; GIOVANNI GHIGO
How many hydrogens can be bound to a metal? Predicted MH12 species
2004-01-01 GAGLIARDI L; P PYYKKO
A theoretical study of the lowest excited states of azobenzene: the role of torsional coordinate in the cis-trans photoisomerization
2004-01-01 GAGLIARDI L; G ORLANDI; F BERNARDI; A CEMBRAN; M GARAVELLI
On the mechanism of the cis-trans photoisomerization in the lowest electronic states of Azobenzene
2004-01-01 A CEMBRAN; F BERNARDI; M GARAVELLI; GAGLIARDI L; G ORLANDI
Study of the MAu6 molecular species (M=Cr, Mo, W): A transition from halogenlike to hydrogenlike chemical behavior for gold
2004-01-01 GAGLIARDI L; P PYYKKO
An ab-initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+
2004-01-01 AJ BELL; A CITRA; JM DYKE; F FERRANTE; GAGLIARDI L; P WATTS
Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond
2005-01-01 GAGLIARDI L; B O ROOS
The coordination of uranyl in water: a combined quantum chemical and molecular simulation study
2005-01-01 D HAGBERG; G KARLSTROM; BO ROOS; GAGLIARDI L
The electronic spectrum of the UO2 molecule
2005-01-01 GAGLIARDI L; MICHAEL C HEAVEN; J W KROGH; B O ROOS
How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model
2005-01-01 C R KINSINGER; B F GHERMAN; GAGLIARDI L; C J CRAMER
A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms
2005-01-01 J PAULOVIC; GAGLIARDI L; JM DYKE; K HIRAO
Computational studies of new metallic ions complexes of antioxidant dipeptides
2005-01-01 PRINZIVALLI C; ABBATE M; GAGLIARDI L; PELLERITO C; SCIACCA ID; SCOPELLITI M; PELLERITO L
Metal-polyhydride molecules are compact in a fullerene cage
2005-01-01 GAGLIARDI L
A very short uranium-uranium bond: The predicted metastable U22+
2005-01-01 GAGLIARDI L; P PYYKK; BO ROOS
A Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), and Re(III): Revisiting the Correlation Between M-M Bond Length and the delta-delta* Transition Energy
2005-01-01 F FERRANTE; GAGLIARDI L; BE BURSTEN; AP SATTELBERGER
The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: A theoretical study
2005-01-01 GHIGO, G; CIOFALO, M; GAGLIARDI, L; LA MANNA, G; CRAMER, CJ
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