Publications

C. M. Zall, L. J. Clouston, V. G. Young, Jr., K. Ding, H. Jung Kim, D. Zherebetskyy, Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Mixed-Valent Dicobalt and Iron–Cobalt Complexes with High-Spin Configurations and Short Metal–Metal Bonds, Inorg. Chem., 2013, 52, 9216–9228. DOI: 10.1021/ic400292g

R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi, Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe₂(dobdc), Inorg. Chem., 2013, 52, 9379–9389. DOI: 10.1021/ic400953e

G. Li Manni, D. Ma, F. Aquilante, Francesco, J. Olsen, and L. Gagliardi, SplitGAS Method for Strong Correlation and the Challenging Case of Cr₂, J. Chem. Theory Comput., 2013, 9, 3375–3384. DOI: 10.1021/ct400046n

P. A. Rudd, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu, Dinitrogen Activation at Iron and Cobalt Metallalumatranes, Eur. J. Inorg. Chem., 2013, 2013, 3898–3906. DOI: 10.1002/ejic.201300272

A. Noor, T. Bauer, T. K. Todorova, B. Weber, L. Gagliardi, and R. Kempe, The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations, Chem. – Eur. J., 2013, 19, 9825–9832. DOI: 10.1002/chem.201301240

D. Semrouni, W. C. Isley III, C. Clavaguera, J.-P. Dognon, C. J. Cramer, and L. Gagliardi, Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe²⁺, J. Chem. Theory Comput., 2013, 9, 3062–3071. DOI: 10.1021/ct400237r

A. Kovacs, I. Infante, and L. Gagliardi, Theoretic study of the electronic spectra of neutral and cationic PaO and PaO₂, Struct. Chem., 2013, 24, 917–925. DOI: 10.1007/s11224-013-0251-z

N. Planas, A. L. Dzubak, R. Poloni, L. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi, The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework, J. Am. Chem. Soc., 2013, 135, 7402–7405. DOI: 10.1021/ja4004766

E. Johnstone, D. Grant, F. Poineau, L. Fox, P. Forster, L. Ma, L. Gagliardi, K. Czerwinski, and A. Sattelberger, A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure, Inorg. Chem., 2013, 52, 5660–5662. DOI: 10.1021/ic400967k

P. A. Rudd, S. Liu, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu, Multiple Metal–Metal Bonds in Iron–Chromium Complexes, Angew. Chem., Int. Ed., 2013, 52, 4449–4452. DOI: 10.1002/anie.201208686

B. Vlaisavljevich, P. L. Diaconescu, W. L. Lukens, Jr., L. Gagliardi, and C. C. Cummins, Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes, Organometallics, 2013, 32, 1341–1352. DOI: 10.1021/om3010367

B. Vlaisavljevich, P. Miró, D. Ma, G. E. Sigmon, P. C. Burns, C. J. Cramer, and L. Gagliardi, Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions, Chem. – Eur. J., 2013, 19, 2937–2941. DOI: 10.1002/chem.201204149

A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi, R. Spezia, M.-P. Gaigeot, and R. Brennetot, Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation, Int. J. Mass Spectrom., 2013, 334, 27–37. DOI: 10.1016/j.ijms.2012.10.005

B. Vlaisavljevich, P. Miró, D. Koballa, T. K. Todorova, S. R. Daly, G. S. Girolami, C. J. Cramer, and L. Gagliardi, Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study, J. Phys. Chem. C, 2012, 116, 23194–23200. DOI: 10.1021/jp305691y

A. L. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Ab initio carbon capture in open-site metal–organic frameworks, Nat. Chem., 2012, 4, 810–816. DOI: 10.1038/nchem.1432

M. Abe, H. Furunaga, D. Ma, L. Gagliardi, and G. J. Bodwell, Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals), J. Org. Chem., 2012, 77, 7612–7619. DOI: 10.1021/jo3016105

P. Miró, J. Ling, J. Qiu, P. C. Burns, L. Gagliardi, and C. J. Cramer, Experimental and Computational Study of a New Wheel-Shaped {[W₅O₂₁]₃[(U^VIO₂)₂(μ-O₂)]₃}^30– Polyoxometalate, Inorg. Chem., 2012, 51, 8784–8790. DOI: 10.1021/ic3005536

L. Fohlmeister, S. Liu, C. Schulten, B. Moubaraki, A. Stasch, J. D. Cashion, K. S. Murray, L. Gagliardi, and C. Jones, Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short Fe⏤Fe Multiple Bond, Angew. Chem., Int. Ed., 2012, 51, 8294–8298. DOI: 10.1002/anie.201203711

L. Vigara, M. Z. Ertem, N. Planas, F. Boxoglian, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet, Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [Ru^II(damp)(bpy)(H₂O)]²⁺, Chem. Sci., 2012, 3, 2576–2586. DOI: 10.1039/C2SC20399E

D. J. Grant, Z. Weng, L. Jouffret, P. C. Burns, and L. Gagliardi, Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters, Inorg. Chem., 2012, 51, 7801–7809. DOI: 10.1021/ic3008574

M. J. Polinski, D. J. Grant, S. Wang, E. V. Alekseev, J. N. Cross, E. M. Villa, W. Depmeier, L. Gagliardi, and T. E. Albrecht-Schmitt, Differentiating between Trivalent Lanthanides and Actinides, J. Am. Chem. Soc., 2012, 134, 10682–10692. DOI: 10.1021/ja303804r

J. Diwu, D. J. Grant, S. Wang, L. Gagliardi, and T. E. Albrecht-Schmitt, Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium, Inorg. Chem., 2012, 51, 6906–6915. DOI: 10.1021/ic300742p

R. Spezia, C. Beuchat, R. Vuilleumier, P. D’Angelo, and L. Gagliardi, Unravelling the Hydration Structure of ThX₄ (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy, J. Phys. Chem. B, 2012, 116, 6465–6475. DOI: 10.1021/jp210350b

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