Show items per page
Elements: 95
Page 1 on 5
 TitleAuthors / EditorsDate
add to browser selection
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
add to browser selection
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
add to browser selection
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
add to browser selection
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
add to browser selection
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
add to browser selection
Systematic truncation of the virtual space in multiconfigurational perturbation theory Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo; Roos, Björn Olof 2009
add to browser selection
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
add to browser selection
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
add to browser selection
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
add to browser selection
Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistry Brynda, Marcin; Gagliardi, Laura; Roos, Björn O. 2009
add to browser selection
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
add to browser selection
The Ru−Hbpp water oxidation catalyst Bozoglian, Fernando; Romain, Sophie; Ertem, Mehmed Z.; Todorova, Tanya Kumanova; ... Llobet, Antoni 2009
add to browser selection
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
add to browser selection
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
add to browser selection
Helicate Extension as a Route to Molecular Wires Schultz, David; Biaso, Frédéric; Moughal Shahi, Abdul Rehaman; Geoffroy, Michel; ... Nitschke, Jonathan R. 2008
add to browser selection
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
add to browser selection
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
add to browser selection
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
add to browser selection
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
add to browser selection
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
<< previous | 1 | 2 | 3 | 4 | 5 |