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Microwave Spectra of Benzotriazole and Pyrimidinotriazole Velino, B.; Cane, E.; Gagliardi, Laura; Trombetti, Andrea; Caminati, W. 1993
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Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes Bendazzoli, Gian Luigi; Evangelisti, Stefano; Gagliardi, Laura 1994
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Full configuration interaction calculations on Be2 Evangelisti, Stefano; Bendazzoli, Gian Luigi; Gagliardi, Laura 1994
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Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2 Evangelisti, Stefano; Bendazzoli, Gian Luigi; Gagliardi, Laura 1995
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A Complete Active-Space Self-Consistent-Field Study on Cubic N8 Evangelisti, Stefano; Gagliardi, Laura 1996
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A full configuration interaction study of the low-lying states of the BH molecule Gagliardi, Laura; Bendazzoli, Gian Luigi; Evangelisti, Stefano 1997
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Direct-list algorithm for configuration interaction calculations Gagliardi, Laura; Bendazzoli, Gian Luigi; Evangelisti, Stefano 1997
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A theoretical study of the N8 cubane to N8 pentalene isomerization reaction Gagliardi, Laura; Evangelisti, Stefano; Widmark, Per-Olof; Roos, Björn O. 1998
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A theoretical study of ten N8 isomers Gagliardi, Laura; Evangelisti, Stefano; Roos, Björn O.; Widmark, Per-O. 1998
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A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations Gagliardi, Laura; Handy, Nicholas C.; Ioannou, Andrew G.; Skylaris, Chris-Kriton; ... Simper, Adrian M. 1998
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An efficient method for calculating effective core potential integrals which involve projection operators Skylaris, Chris-Kriton; Gagliardi, Laura; Handy, Nicholas C.; Ioannou, Andrew G.; ... Simper, Adrian M. 1998
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A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species Gagliardi, Laura; Willetts, Andrew; Skylaris, Chris-Kriton; Handy, Nicholas C.; ... Simper, Adrian M. 1998
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Hydration of UO22+ and PuO22+ Spencer, Steven; Gagliardi, Laura; Handy, Nicholas C.; Ioannou, Andrew G.; ... Simper, Adrian M. 1999
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Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study Gagliardi, Laura; Roos, Björn O. 2000
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A density functional study of thorium tetrahalides Gagliardi, Laura; Skylaris, Chris-Kriton; Willetts, Andrew; Dyke, John M.; Barone, Vincenzo 2000
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MAGIC: a program for the study of molecular systems which contain actinides Willetts, Andrew; Gagliardi, Laura; Ioannou, Andrew G.; Simper, Adrian M.; ... Handy, Nicholas C. 2000
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A theoretical study of plutonium diketone complexes for solvent extraction Gagliardi, Laura; Handy, Nicholas C.; Skylaris, Chris-Kriton; Willetts, Andrew 2000
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On the resolution of identity Coulomb energy approximation in density functional theory Skylaris, Chris-Kriton; Gagliardi, Laura; Handy, Nicholas C.; Ioannou, Andrew G.; ... Willetts, Andrew 2000
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On the dissociation of N6 into 3 N2 molecules Gagliardi, Laura; Evangelisti, Stefano; Barone, Vincenzo; Roos, Björn O. 2000
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A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution Gagliardi, Laura; Willetts, Andrew 2000
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Dissociation reaction of N8 azapentalene to 4N2: A theoretical study Gagliardi, Laura; Evangelisti, Stefano; Bernhardsson, Anders; Lindh, Roland; Roos, Björn O. 2000
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On the Electronic Structure of the UO2 Molecule Gagliardi, Laura; Roos, Björn O.; Malmqvist, Per-Åke; Dyke, John M. 2001
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Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications Gagliardi, Laura; Schimmelpfennig, Bernd; Maron, Laurent; Wahlgren, Ulf; Willetts, Andrew 2001
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Molecular integrals by numerical quadrature. I. Radial integration Lindh, Roland; Malmqvist, Per-Åke; Gagliardi, Laura 2001
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Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand Gagliardi, Laura; Pyykkö, Pekka 2001
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A Theoretical Study of the Structure of Tricarbonatodioxouranate Gagliardi, Laura; Grenthe, Ingmar; Roos, Björn O. 2001
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A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5- Gagliardi, Laura; Orlandi, Giorgio; Evangelisti, Stefano; Roos, Björn O. 2001
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Theoretical Study of the Lowest 1BU States of trans-Stilbene Gagliardi, Laura; Orlandi, Giorgio; Molina, Vicent; Malmqvist, Per-Åke; Roos, Björn O. 2002
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Torsional potential energy surfaces and vibrational levels in trans Stilbene Orlandi, Giorgio; Gagliardi, Laura; Melandri, Sonia; Caminati, Walther 2002
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A theoretical study of the 21Ag -> 11Ag two-photon transition and its vibronic band in trans-stilbene Stålring, Jonna; Gagliardi, Laura; Malmqvist, Per-Åke; Lindh, Roland 2002
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Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical Study Gagliardi, Laura; Roos, Björn O. 2002
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New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule Gagliardi, Laura 2002
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η5-N5- -Metal-η7-N73-: A New Class of Compounds Gagliardi, Laura; Pyykkö, Pekka 2002
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When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu4 Tetrahedral Species, (M = Ti, Zr, Hf, Th) Gagliardi, Laura 2003
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Predicted Group 4 Tetra-azides M(N3)4 (M = Ti-Hf, Th): The First Examples of Linear M-NNN Coordination Gagliardi, Laura; Pyykkö, Pekka 2003
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The ground state and electronic spectrum of CUO: a mystery Roos, Björn O.; Widmark, Per-Olof; Gagliardi, Laura 2003
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On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt Gagliardi, Laura; La Manna, Gianfranco; Roos, Björn O. 2003
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Cesium and barium as honorary d elements: CsN7Ba as an example Gagliardi, Laura; Pyykkö, Pekka 2003
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The Electronic Spectrum of Re2Cl82-: A Theoretical Study Gagliardi, Laura; Roos, Björn O. 2003
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Heavy element quantum chemistry - the multiconfigurational approach Roos, B.O.; Malmqvist, P.-A.; Gagliardi, Laura 2003
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An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+ Bell, A. J.; Citra, A.; Dyke, J. M.; Ferrante, F.; ... Watts, P. 2004
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Study of the MAu6 (M=Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold Gagliardi, Laura; Pyykkö, Pekka 2004
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A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization Gagliardi, Laura; Orlandi, Giorgio; Bernardi, Fernando; Cembran, Alessandro; Garavelli, Marco 2004
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On the Mechanism of the cis-trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1 Cembran, Alessandro; Bernardi, Fernando; Garavelli, Marco; Gagliardi, Laura; Orlandi, Giorgio 2004
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How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species Gagliardi, Laura; Pyykkö, Pekka 2004
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Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems Gagliardi, Laura; Pyykkö, Pekka 2004
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The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study Paulovic, Jozef; Gagliardi, Laura; Dyke, John M.; Hirao, Kimihiko 2004
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Local properties of quantum chemical systems: The LoProp approach Gagliardi, Laura; Lindh, Roland; Karlström, Gunnar 2004
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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 Kinsinger, Christopher R.; Gherman, Benjamin F.; Gagliardi, Laura; Cramer, Christopher J. 2005
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Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond Gagliardi, Laura; Roos, Björn O. 2005
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