Gagliardi, Laura

 
 
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2010

Scientific Articles

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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 statesNakamura, Takeshi; Gagliardi, Laura; Abe, Manabu;
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DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is InadequateTodorova, Tanya K.; Gagliardi, Laura; Walensky, Justin R.; Miller, Kevin A.; Evans, William J.
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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.
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Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation StudyBeuchat, Cesar; Hagberg, Daniel; Spezia, Riccardo; Gagliardi, Laura;
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Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus ExperimentInfante, Ivan; Kovacs, Attila; La Macchia, Giovanni; Shahi, Abdul Rehaman Moughal; ... Gagliardi, Laura
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On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium CompoundsLa Macchia, Giovanni; Li Manni, Giovanni; Todorova, T. K.; Brynda, Marcin; ... Gagliardi, Laura
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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) ComplexesPoineau, Frederic; Forster, Paul M.; Todorova, Tanya K.; Gagliardi, Laura; ... Czerwinski, Kenneth R.
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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.
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The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst RevisitedSala, Xavier; Ertem, Mehmed Z.; Vigara, Laura; Todorova, Tanya K.; ... Llobet, Antoni

Thesis supervisions

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Multiconfigurational perturbation theory : Recent developments and applicationsMoughal Shahi, Abdul Rehaman;
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Study of metal-metal bonds in transition metal compounds using quantum chemical methodsLa Macchia, Giovanni;

2009

Scientific Articles

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Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactionsJones, Cameron; Schulten, Christian; Rose, Richard P.; Stasch, Andreas; ... Gagliardi, Laura
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Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistryBrynda, Marcin; Gagliardi, Laura; Roos, Björn O.;
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Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiencyAquilante, Francesco; Pedersen, Thomas; Gagliardi, Laura; Lindh, Roland;
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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;
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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.
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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 reactivityHuber, Stefan M.; Ertem, Mehmed Z.; Aquilante, Francesco; Gagliardi, Laura; ... Cramer, Christopher J.
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Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesCho, Han-Gook; Andrews, Lester; Vlaisavljevich, Bess; Gagliardi, Laura;
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Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesCho, Han-Gook; Andrews, Lester; Vlaisavljevich, Bess; Gagliardi, Laura;
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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;
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Physical chemistry at the University of GenevaHagemann, Hans-Rudolf; Wesolowski, Tomasz Adam; Berclaz, Theo; Gagliardi, Laura; ... Vauthey, Eric
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Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbonsMoughal Shahi, Abdul Rehaman; Cramer, Christopher John; Gagliardi, Laura;
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Systematic truncation of the virtual space in multiconfigurational perturbation theoryAquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo; Roos, Björn Olof
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The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bandsTodorova, Tanya K.; Infante, Ivan; Gagliardi, Laura; Dyke, John M.;
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The Ru−Hbpp water oxidation catalystBozoglian, Fernando; Romain, Sophie; Ertem, Mehmed Z.; Todorova, Tanya Kumanova; ... Llobet, Antoni
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Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solutionRiis-Johannessen, Thomas; Dalla Favera, Natalia; Todorova, Tanya Kumanova; Huber, Stefan Matthias; ... Piguet, Claude
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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-KetocarboxylateHuber, Stefan Matthias; Moughal Shahi, Abdul Rehaman; Aquilante, Francesco; Cramer, Christopher John; Gagliardi, Laura

2008

Scientific Articles

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A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studiesBalazs, Gabor; Cloke, F. Geoffrey N.; Gagliardi, Laura; Green, Jennifer C.; ... Summerscales, Owen T.
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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;
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A theoretical study of the gas-phase chemiionization reactions La + O and La + O2Todorova, Tanya Kumanova; Infante, Ivan Antonio; Gagliardi, Laura; Dyke, John M.;
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A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2La Macchia, Giovanni; Infante, Ivan Antonio; Raab, Juraj; Gibson, John K.; Gagliardi, Laura
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Bond Length and Bond Order in One of the Shortest Cr-Cr BondsLa Macchia, Giovanni; Aquilante, Francesco; Veryazov, Valera; Roos, Bjorn O.; Gagliardi, Laura
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Helicate Extension as a Route to Molecular WiresSchultz, David; Biaso, Frédéric; Moughal Shahi, Abdul Rehaman; Geoffroy, Michel; ... Nitschke, Jonathan R.
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Infrared spectra of the WH₄(H₂)₄ complex in solid hydrogenWang, Xuefeng; Andrews, Lester; Infante, Ivan; Gagliardi, Laura;
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Infrared spectra of ThH₂, ThH₄ and the hydride bridging ThH₄(H₂)x (x = 1-4) complexes in solid neon and hydrogenWang, Xuefeng; Andrews, Lester; Gagliardi, Laura;
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Is Fullerene C₆₀ large enough to host a multiply bonded dimetal ?Infante, Ivan; Gagliardi, Laura; Scuseria, Gustavo E.;
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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 bondingLa Macchia, Giovanni; Gagliardi, Laura; Power, Philip P.; Brynda, Marcin;
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Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimerMatxain, Jon M.; Rezabal, Elixabete; Lopez, Xabier; Ugalde, Jesus M.; Gagliardi, Laura
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Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexesCramer, Christopher J.; Gour, Jeffrey R.; Kinal, Armagan; Wloch, Marta; ... Gagliardi, Laura
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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 systemsMalmqvist, Per Ake; Pierloot, Kristine; Moughal Shahi, Abdul Rehaman; Cramer, Christopher J.; Gagliardi, Laura
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Theoretical prediction of linear free energy relationships using proton nucleomersLa Macchia, Giovanni; Gagliardi, Laura; Carlson, Geoffrey S.; Jay, Ashley N.; ... Cramer, Christopher J.
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