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A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6 Raab, Juraj; Lindh, Roland H.; Wang, Xuefeng; Andrews, Lester; Gagliardi, Laura 2007
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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 density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution Gagliardi, Laura; Willetts, Andrew 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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A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studies Balazs, Gabor; Cloke, F. Geoffrey N.; Gagliardi, Laura; Green, Jennifer C.; ... Summerscales, Owen T. 2008
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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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A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water Hagberg, Daniel; Bednarz, Eugeniusz; Edelstein, N. M.; Gagliardi, Laura 2007
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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry Brynda, Marcin; Gagliardi, Laura; Widmark, Per-Olof; Power, Philip P.; Roos, Björn O. 2006
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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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A theoretical study of AmO[n] and CmO[n] (n = 1, 2) Kovács, Attila; Konings, Rudy J.M.; Raab, Juraj; Gagliardi, Laura 2008
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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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A theoretical study of ten N8 isomers Gagliardi, Laura; Evangelisti, Stefano; Roos, Björn O.; Widmark, Per-O. 1998
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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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A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms Paulovic, Jozef; Gagliardi, Laura; Dyke, John M.; Hirao, Kimihiko 2005
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A theoretical study of the gas-phase chemiionization reactions La + O and La + O2 Todorova, Tanya Kumanova; Infante, Ivan Antonio; Gagliardi, Laura; Dyke, John M. 2008
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A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2 La Macchia, Giovanni; Infante, Ivan Antonio; Raab, Juraj; Gibson, John K.; Gagliardi, Laura 2008
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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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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 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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A Theoretical Study of the Structure of Tricarbonatodioxouranate Gagliardi, Laura; Grenthe, Ingmar; Roos, Björn O. 2001
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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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A very short uranium-uranium bond: The predicted metastable U22+ Gagliardi, Laura; Pyykkö, Pekka; Roos, Björn O. 2005
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Ab initio DFT study of the Z-E isomerization pathways of N-benzylideneaniline Gaenko, Alexander V.; Devarajan, Ajitha; Gagliardi, Laura; Lindh, Roland; Orlandi, Giorgio 2007
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Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactions Jones, Cameron; Schulten, Christian; Rose, Richard P.; Stasch, Andreas; ... Gagliardi, Laura 2009
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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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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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Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistry Brynda, Marcin; Gagliardi, Laura; Roos, Björn O. 2009
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Assessing Metal-Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods Li Manni, Giovanni; Dzubak, Allison L.; Mulla, Abbas; Brogden, David W.; ... Gagliardi, Laura 2012
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Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency Aquilante, Francesco; Pedersen, Thomas; Gagliardi, Laura; Lindh, Roland 2009
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Binding motifs for lanthanide-hydrides: a combined experimental and theoretical study of the MHx(H2)y species (M= La-Gd; x=2-4; y=0-6) Infante, Ivan; Gagliardi, Laura; Wang, Xuefeng; Andrews, Lester 2009
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Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds La Macchia, Giovanni; Aquilante, Francesco; Veryazov, Valera; Roos, Bjorn O.; Gagliardi, Laura 2008
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Cesium and barium as honorary d elements: CsN7Ba as an example Gagliardi, Laura; Pyykkö, Pekka 2003
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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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Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands Li Manni, Giovanni; Walensky, Justin R.; Kraft, Steven J.; Forrest, William P.; ... Bart, Suzanne C. 2012
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Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet-triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states Nakamura, Takeshi; Gagliardi, Laura; Abe, Manabu 2010
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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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Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arene Hong, Sungjun; Huber, S.; Gagliardi, Laura; Cramer, C. J.; Tolman, W. B. 2007
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Crystal Structure of Octabromoditechnetate(III) and a Multiconfigurational Quantum Chemical Study of the δ-> δ* Transition in Quadruply Bonded [M2X8]2- Dimers (M = Tc, Re; X = Cl, Br) Poineau, Frederic; Gagliardi, Laura; Forster, Paul M.; Sattelberger, Alfred P.; Czerwinski, Kenneth R. 2009
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DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate Todorova, Tanya K.; Gagliardi, Laura; Walensky, Justin R.; Miller, Kevin A.; Evans, William J. 2010
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Direct-list algorithm for configuration interaction calculations Gagliardi, Laura; Bendazzoli, Gian Luigi; Evangelisti, Stefano 1997
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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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Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence Pigliucci, Anatolio; Nikolov, Peter; Moughal Shahi, Abdul Rehaman; Gagliardi, Laura; ... Vauthey, Eric 2006
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Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes Infante, Ivan Antonio; Raab, Juraj; Lyon, Jonathan T.; Liang, Binyong; ... Gagliardi, Laura 2007
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Exploring the Actinide-Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2 Roos, Björn O.; Malmqvist, Per-Åke; Gagliardi, Laura 2006
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First emission studies of Tc2X82- systems (X = Cl, Br) Briggs, Breeze N.; McMillin, David R.; Todorova, Tanya K.; Gagliardi, Laura; ... Sattelberger, Alfred P. 2010
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Full configuration interaction calculations on Be2 Evangelisti, Stefano; Bendazzoli, Gian Luigi; Gagliardi, Laura 1994
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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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Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity Huber, Stefan M.; Ertem, Mehmed Z.; Aquilante, Francesco; Gagliardi, Laura; ... Cramer, Christopher J. 2009
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Heavy element quantum chemistry - the multiconfigurational approach Roos, B.O.; Malmqvist, P.-A.; Gagliardi, Laura 2003
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Helicate Extension as a Route to Molecular Wires Schultz, David; Biaso, Frédéric; Moughal Shahi, Abdul Rehaman; Geoffroy, Michel; ... Nitschke, Jonathan R. 2008
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