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SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco; Olsen, Jeppe; Gagliardi, Laura 2013
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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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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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Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy Spezia, Riccardo; Beuchat, Cesar; Vuilleumier, Rodolphe; D'Angelo, Paola; Gagliardi, Laura 2012
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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study Sauri, Vicenta; Serrano-Andrés, Luis; Moughal Shahi, Abdul Rehaman; Gagliardi, Laura; ... Pierloot, Kristine 2011
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Strong correlation treated via effective hamiltonians and perturbation theory Li Manni, Giovanni; Aquilante, Francesco; Gagliardi, Laura 2011
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The generalized active space concept in multiconfigurational self-consistent field methods Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura 2011
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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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Synthesis and properties of a fifteen-coordinate complex: the Thorium Aminodiboranate [Th(H 3 BNMe 2 BH 3 ) 4 ] Daly, Scott R.; Piccoli, Paula M. B.; Schultz, Arthur J.; Todorova, Tanya K.; ... Girolami, Gregory S. 2010
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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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Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study Beuchat, Cesar; Hagberg, Daniel; Spezia, Riccardo; Gagliardi, Laura 2010
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On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds La Macchia, Giovanni; Li Manni, Giovanni; Todorova, T. K.; Brynda, Marcin; ... Gagliardi, Laura 2010
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Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes Poineau, Frederic; Forster, Paul M.; Todorova, Tanya K.; Gagliardi, Laura; ... Czerwinski, Kenneth R. 2010
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The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited Sala, Xavier; Ertem, Mehmed Z.; Vigara, Laura; Todorova, Tanya K.; ... Llobet, Antoni 2010
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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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Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment Infante, Ivan; Kovacs, Attila; La Macchia, Giovanni; Shahi, Abdul Rehaman Moughal; ... Gagliardi, Laura 2010
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Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanes Cho, Han-Gook; Andrews, Lester; Vlaisavljevich, Bess; Gagliardi, Laura 2009
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Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons Moughal Shahi, Abdul Rehaman; Cramer, Christopher John; Gagliardi, Laura 2009
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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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Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistry Brynda, Marcin; Gagliardi, Laura; Roos, Björn O. 2009
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Physical chemistry at the University of Geneva Hagemann, Hans-Rudolf; Wesolowski, Tomasz Adam; Berclaz, Théo; Gagliardi, Laura; ... Vauthey, Eric 2009
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Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3) Wang, Xuefeng; Andrews, Lester; Infante, Ivan Antonio; Gagliardi, Laura 2009
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What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate Huber, Stefan Matthias; Moughal Shahi, Abdul Rehaman; Aquilante, Francesco; Cramer, Christopher John; Gagliardi, Laura 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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Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanes Cho, Han-Gook; Andrews, Lester; Vlaisavljevich, Bess; Gagliardi, Laura 2009
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The Ru−Hbpp water oxidation catalyst Bozoglian, Fernando; Romain, Sophie; Ertem, Mehmed Z.; Todorova, Tanya Kumanova; ... Llobet, Antoni 2009
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Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution Riis-Johannessen, Thomas; Dalla Favera, Natalia; Todorova, Tanya Kumanova; Huber, Stefan Matthias; ... Piguet, Claude 2009
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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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Systematic truncation of the virtual space in multiconfigurational perturbation theory Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo; Roos, Björn Olof 2009
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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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The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands Todorova, Tanya K.; Infante, Ivan; Gagliardi, Laura; Dyke, John M. 2009
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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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Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes Cramer, Christopher J.; Gour, Jeffrey R.; Kinal, Armagan; Wloch, Marta; ... Gagliardi, Laura 2008
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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 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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Is Fullerene C₆₀ large enough to host a multiply bonded dimetal ? Infante, Ivan; Gagliardi, Laura; Scuseria, Gustavo E. 2008
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Large differences in secondary metal-arene interactions in the transition-metal dimmers ArMMAr (Ar = terphenyl ; M = Cr, Fe or Co) : implications for Cr-Cr quintuple bonding La Macchia, Giovanni; Gagliardi, Laura; Power, Philip P.; Brynda, Marcin 2008
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Infrared spectra of the WH₄(H₂)₄ complex in solid hydrogen Wang, Xuefeng; Andrews, Lester; Infante, Ivan; Gagliardi, Laura 2008
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Infrared spectra of ThH₂, ThH₄ and the hydride bridging ThH₄(H₂)x (x = 1-4) complexes in solid neon and hydrogen Wang, Xuefeng; Andrews, Lester; Gagliardi, Laura 2008
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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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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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Theoretical prediction of linear free energy relationships using proton nucleomers La Macchia, Giovanni; Gagliardi, Laura; Carlson, Geoffrey S.; Jay, Ashley N.; ... Cramer, Christopher J. 2008
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The restricted active space followed by second-order perturbation theory method : theory and application to the study of CuO₂ and Cu₂O₂ systems Malmqvist, Per Ake; Pierloot, Kristine; Moughal Shahi, Abdul Rehaman; Cramer, Christopher J.; Gagliardi, Laura 2008
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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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Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer Matxain, Jon M.; Rezabal, Elixabete; Lopez, Xabier; Ugalde, Jesus M.; Gagliardi, Laura 2008
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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 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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Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and Solution Ghigo, Giovanni; Moughal Shahi, Abdul Rehaman; Gagliardi, Laura; Solstad, Lee M.; Cramer, Christopher J. 2007
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Multiconfigurational quantum chemical methods for molecular systems containing actinides Gagliardi, Laura; Roos, Björn O. 2007
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