Publications

M. Z. Ertem, L. Gagliardi, and C. J. Cramer, Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst, Chem. Sci., 2012, 3, 1293–1299. DOI: 10.1039/C2SC01030E

D. J. Grant, T. J. Stewart, R. Bau, K. A. Miller, S. A. Mason, M. Gutmann, G. J McIntyred, L. Gagliardi, and W. J. Evans, Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study, Inorg. Chem., 2012, 51, 3613–3624. DOI: 10.1021/ic202503h

F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski, Multi-configurational Quantum Chemistry Studies of the Tc₂X₈^n– (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3⁻), Dalton Trans., 2012, 41, 2869–2872. DOI: 10.1039/C2DT11952H

G. Li Manni, J. Walensky, S. J. Kraft W. P. Forrest, L. M.Perez, M. B. Hall, L. Gagliardi, and S. C. Bart, Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands, Inorg. Chem., 2012, 51, 2058–2064. DOI: 10.1021/ic202522w

G. Li Manni, A. Dzubak, A. Mulla, D. W. Brogden, J. F. Berry, and L. Gagliardi, 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, Chem. – Eur. J., 2012, 18, 1737–1749. DOI: 10.1002/chem.201103096

C. M. Zall, D. Zherebetskyy, A. L. Dzubak, E. Bill, L. Gagliardi, and C. C. Lu, A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond, Inorg. Chem., 2012, 51, 728–736. DOI: 10.1021/ic202384b

P. Rudd, S. Liu, L. Gagliardi, V. Young, and C. C. Lu, Metal–Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron, J. Am. Chem. Soc., 2011, 133, 20724–20727. DOI: 10.1021/ja2099744

N. Planas, T. Ono, L. Vaquer, P. Miró, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes, Phys. Chem. Chem. Phys., 2011, 13, 19480–19484. DOI: 10.1039/C1CP22814E

N. Planas, L. Vigara, C. Cady, P. Miró, P. Huang, L. Hammarström, S. Styring, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet, Electronic Structure of Oxidized Complexes Derived from cis-[Ru^II(bpy)₂(H₂O)₂]²⁺ and its Photoisomerization Mechanism, Inorg. Chem., 2011, 50, 11134–11142. DOI: 10.1021/ic201686c

L. Gagliardi, The Study of Actinide Chemistry with Multiconfigurational Quantum Chemical Methods, Inorg. Chem., 2011, 111, 3302–3306. DOI: 10.1002/qua.22992

R. Sarangi, L. Yang, S. G. Winikoff, L. Gagliardi, C. J. Cramer, W. B. Tolman, and E. I. Solomon, X-ray Absorption Spectroscopic and Computational Investigation of a Possible S···S Interaction in the [Cu₃S₂]³⁺ Core, J. Am. Chem. Soc., 2011, 133, 17180–17191. DOI: 10.1021/ja111323m

D. Ma, G. Li Manni, and L. Gagliardi, The Generalized Active Space Concept in Multiconfigurational Self-Consistent Field Methods, J. Chem. Phys., 2011, 135, 044128. DOI: 10.1063/1.3611401

A. Ricks, L. Gagliardi, and M. Duncan, Uranium Oxo and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase, J. Phys. Chem. Lett., 2011, 2, 1662–1666. DOI: 10.1021/jz2006868

B. Vlaisavljevich, P. Miró, C. J. Cramer, L. Gagliardi, I. Infante, and S. T. Liddle, On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds, Chem. – Eur. J., 2011, 17, 8424–8433. DOI: 10.1002/chem.201100774

X. Wang, L. Andrews, D. Ma, L. Gagliardi, A. Gonçalves, C. Pereira, J. Marçalo, C. Godart, and B. Villeroy, Infrared Spectra and Quantum Chemical Calculations of the Uranium-Carbon Molecules UC, CUC, UCH, and U(CC)₂, J. Chem. Phys., 2011, 134, 244313. DOI: 10.1063/1.3602325

B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, and L. Gagliardi, How Accurate are Electronic Structure Methods for Actinoid Chemistry?, Theor. Chem. Acc., 2011, 129, 657–666. DOI: 10.1007/s00214-011-0913-0

X. Wang, L. Andrews, B. Vlaisavljevich, and L. Gagliardi, Combined Triple and Double Bonds to Uranium: The N≡U═N−H Uranimine Nitride Molecule Prepared in Solid Argon, Inorg. Chem., 2011, 50, 3826–3831. DOI: 10.1021/ic2003244

C. Jones, C. Schulten, L. Fohlmeister, A. Stasch, K. S. Murray, B. Moubaraki, S. Kohl, M. Z. Ertem, L. Gagliardi, and C. J. Cramer, Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization, and Reactivity Studies, Chem. – Eur. J., 2011, 17, 1294–1303. DOI: 10.1002/chem.201002388

G. Li Manni, F. Aquilante, and L. Gagliardi, Strong Correlation Treated via Effective Hamiltonians and Perturbation Theory, J. Chem. Phys., 2011, 134, 034114. DOI: 10.1063/1.3532927

V. Sauri, L. Serrano-Andres, A.R. Moughal Shahi, S. Vancoillie, K. Pierloot, and L. Gagliardi, Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study, J. Chem. Theory Comput., 2011, 7, 153–168. DOI: 10.1021/ct100478d

B. N. Briggs, D. R. McMillin, T. K. Todorova, L. Gagliardi, F., K. R. Czerwinski, and A. P. Sattelberger, First Emission Studies of Tc₂X₈²⁻ systems (X = Cl, Br), Dalton Trans., 2010, 39, 11322–11324. DOI: 10.1039/C0DT00751J

C. Beuchat, R. Spezia, D. Hagberg, and L. Gagliardi, Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study, J. Phys. Chem. B, 2010, 114, 15590–15597. DOI: 10.1021/jp105590h

I. Infante, L. Andrews, X. Wang, and L. Gagliardi, Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO₂(Ng)₄ [Ng=Ne, Ar] Case, Chem. – Eur. J., 2010, 16, 12804–12807. DOI: 10.1002/chem.201002549

B. Vlaisavljevich, L. Gagliardi, and P. C. Burns, Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations, J. Am. Chem. Soc., 2010, 132, 14503–14508. DOI: 10.1021/ja104964x

B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, and I. Infante, U and P₄ Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation, Inorg. Chem., 2010, 49, 9230–9235. DOI: 10.1021/ic100407e

X. Sala, M. Z. Ertem, L. Vigara, T. K. Todorova, W. Chen, R. C. Rocha, F. Aquilante, C. J. Cramer, L. Gagliardi, and A. Llobet, The cis-[Ru^II(bpy)₂(H₂O)₂]²⁺ Water-Oxidation Catalyst Revisited, Angew. Chem., Int. Ed., 2010, 49, 7745–7747. DOI: 10.1002/anie.201002398

T. K. Todorova, L. Gagliardi, J. R. Walensky, K. A. Miller, and W. J. Evans, DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate, J. Am. Chem. Soc., 2010, 132, 12397–12403. DOI: 10.1021/ja103588w

F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski, Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc₂X₄(PMe₃)₄ (X = Cl, Br) Complexes, Inorg. Chem., 2010, 49, 6646–6654. DOI: 10.1021/ic100641j

G. La Macchia, G. Li Manni, T. K. Todorova, M. Brynda, F. Aquilante, B.O. Roos, and L. Gagliardi, On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds, Inorg. Chem., 2010, 49, 5216–5222. DOI: 10.1021/ic100345b

I. Infante, A. Kovacs, G. La Macchia, A. R. Moughal Shahi, J. K. Gibson, and L. Gagliardi, Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment, J. Phys. Chem. A, 2010, 114, 6007–6015. DOI: 10.1021/jp1016328

S. R. Daly, P. M. B. Piccoli, A. J. Schultz, T. K. Todorova, L. Gagliardi, and G. S. Girolami, Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H₃BNMe₂BH₃)₄], Angew. Chem., Int. Ed., 2010, 49, 3379–3381. DOI: 10.1002/anie.200905797

J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi, Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)], J. Chem. Phys., 2010, 132, 139901. DOI: 10.1063/1.3372793

T. Nakamura, L. Gagliardi, and M. Abe, 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, J. Phys. Org. Chem., 2010, 23, 300–307. DOI: 10.1002/poc.1643

H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes, Organometallics, 2009, 28, 6871–6879. DOI: 10.1021/om900750t

A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi, Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbon, Phys. Chem. Chem. Phys., 2009, 11, 10964–10972. DOI: 10.1039/B912607D

S. Moughal, C. J. Cramer, and L. Gagliardi, Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbons, Phys. Chem. Chem. Phys., 2009, 11, 10964–10972. DOI: 10.1039/b912607d

T. Riis-Johannessen, N. Dalla Favera, T.K. Todorova, S.M. Huber, L. Gagliardi, and C. Piguet, Understanding, Controlling and Programming Cooperativity in Self-Assembled Polynuclear Complexes in Solution, Chem. – Eur. J., 2009, 15, 12702–12718. DOI: 10.1002/chem.200900904

X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MH_x(H₂)_y (M = Tb−Lu, x = 1−4, y = 0−3), J. Phys. Chem. A, 2009, 113, 12566–12572. DOI: 10.1021/jp9043754

S. M. Huber, A. R. Moughal Shahi, F. Aquilante, C. J. Cramer, and L. Gagliardi, 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, J. Chem. Theory Comput., 2009, 5, 2967–2976. DOI: 10.1021/ct900282m

F. Bozoglian, S. Romain, M. Ertem, T. Todorova, J. Mola, C. Sens, M. Rodriguez, I. Romero, J. Benet-Buchholz, X. Fontrodona, C. Cramer, L. Gagliardi, and A. Llobet, The Ru−Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 2009, 131, 15176–15187. DOI: 10.1021/ja9036127

H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes, Organometallics, 2009, 28, 5623–5632. DOI: 10.1021/om900498m

C. Jones, C. Schulten, R.P. Rose, A. Stasch, S. Aldridge, W.D. Woodul, K.S. Murray, B. Moubaraki, M. Brynda, G. La Macchia, and L. Gagliardi, Amidinato– and Guanidinato–Cobalt(I) Complexes: Characterization of Exceptionally Short Co–Co Interactions, Angew. Chem., Int. Ed., 2009, 48, 7406–7410. DOI: 10.1002/anie.200900780

F. Poineau, L. Gagliardi, P.M. Forster, A.P. Sattelberger, and K.R. Czerwinski, Crystal structure of octabromoditechnetate(iii) and a multi-configurational quantum chemical study of the δ→δ* transition in quadruply bonded [M₂X₈]²⁻ dimers (M = Tc, Re; X = Cl, Br), Dalton Trans., 2009, , 5954–5959. DOI: 10.1039/B902106J

F. Aquilante, T.K. Todorova, L. Gagliardi, T.B. Pedersen, and B.O. Roos , Systematic truncation of the virtual space in multiconfigurational perturbation theory, J. Chem. Phys., 2009, 131, 034113. DOI: 10.1063/1.3157463

S.M. Huber, M.Z. Ertem, F. Aquilante, L. Gagliardi, W.B. Tolman, and C.J. Cramer, Generating Cu^II–Oxyl/Cu^III–Oxo Species from Cu^I–α-Ketocarboxylate Complexes and O₂: In Silico Studies on Ligand Effects and CH-Activation Reactivity, Chem. – Eur. J., 2009, 15, 4886–4895. DOI: 10.1002/chem.200802338

T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke, The chemiionization reactions Ce + O and Ce + O₂: Assignment of the observed chemielectron bands, Int. J. Quantum Chem., 2009, 109, 2068–2079. DOI: 10.1002/qua.22058

I. Infante, L. Gagliardi, X. Wang, and L. Andrews, Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MH_x(H₂)_y Species (M = La−Gd; x = 1−4; y = 0−6), J. Phys. Chem. A, 2009, 113, 2446–2455. DOI: 10.1021/jp8099658

M. Brynda, L. Gagliardi, and B.O. Roos, Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry, Chem. Phys. Lett., 2009, 471, 1–10. DOI: 10.1016/j.cplett.2009.02.006

G. La Macchia, I. Infante, J. Raab, J.K. Gibson, and L. Gagliardi, A theoretical study of the ground state and lowest excited states of PuO^0/+/+2 and PuO₂^0/+/+2, Phys. Chem. Chem. Phys., 2008, 10, 7278–7283. DOI: 10.1039/B810744K

G. La Macchia, F. Aquilante, V. Veryazov, B.O. Roos, and L. Gagliardi, Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds, Inorg. Chem., 2008, 47, 11455–11457. DOI: 10.1021/ic801537w