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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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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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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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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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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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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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