Publications

P. Miró, B. Vlaisavljevich, A. Dzubak, S. Hu., P. C. Burns, C. J. Cramer, R. Spezia, and L. Gagliardi, Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application, J. Phys. Chem. C, 2014, 118, 24730–24740. DOI: 10.1021/jp504147s

N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart, Harnessing redox activity for the formation of uranium tris(imido) compounds, Nat. Chem., 2014, 6, 919–926. DOI: 10.1038/nchem.2009

C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Diabatization Based on the Dipole and Quadrupole: The DQ Method, J. Chem. Phys., 2014, 141, 144104. DOI: 10.1063/1.4894472

J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliardi, and C. Jones, A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds, J. Am. Chem. Soc., 2014, 136, 5283–5286. DOI: 10.1021/ja5021348

D. W. Brogden, Y. Turov, M. Nippe, G. Li Manni, E. A. Hillard, R. Clérac, L. Gagliardi, and J. F. Berry, Oxidative Stretching of Metal–Metal Bonds to Their Limits, Inorg. Chem., 2014, 53, 4777–4790. DOI: 10.1021/ic5007204

M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt, Unusual structure, bonding and properties in a californium borate, Nat. Chem., 2014, 6, 387–392. DOI: 10.1038/nchem.1896

G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Multi-Configuration Pair-Density Functional Theory, J. Chem. Theory Comput., 2014, 10, 3669–3680. DOI: 10.1021/ct500483t

J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha, Are Zr₆-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse, Chem. Commun., 2014, 50, 8944–8946. DOI: 10.1039/C4CC02401J

E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H₂ and CO/N₂ Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 2014, 136, 10752–10761. DOI: 10.1021/ja505318p

L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen, J. Phys. Chem. A, 2014, 118, 5289–5303. DOI: 10.1021/jp501637j

L. Gagliardi and E. Solomon, Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory, Inorg. Chem., 2014, 53, 6357–6360. DOI: 10.1021/ic5013654

D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of Ethane to Ethanol by N₂O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites, Nat. Chem., 2014, 6, 590–595. DOI: 10.1038/nchem.1956

W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. K. Ronson, J. R. Nitschke, L. Gagliardi, and C. J. Cramer, Predicting paramagnetic ¹H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems, Phys. Chem. Chem. Phys., 2014, 16, 10620–10628. DOI: 10.1039/C4CP01478B

J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO₂ Adsorption in Fe₂(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C, 2014, 118, 12230–12240. DOI: 10.1021/jp500313j

P. Miró, M. Z. Ertem, L. Gagliardi, and C. J. Cramer, Quantum Chemical Characterization of Water Oxidation Catalysts, Mol. Water Oxid. Catal., 2014, , . DOI: 10.1002/9781118698648.ch12

L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks, J. Chem. Theory Comput., 2014, 10, 1477–1488. DOI: 10.1021/ct500094w

R. Spezia, Y. Jeanvoine, C. Beuchat, L. Gagliardi, and R. Vuilleumier, Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis, Phys. Chem. Chem. Phys., 2014, 16, 5824–5832. DOI: 10.1039/C3CP54958E

W. Meng, A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M₈L₄ Tube Architectures, J. Am. Chem. Soc., 2014, 136, 3972–3980. DOI: 10.1021/ja412964r

T. Todorova, F. Poineau, P. M. Forster, L. Gagliardi, K. R. Czerwinski, and A. P. Sattelberger, Molecular and electronic structure of Tc₂(O₂CCH₃)₂Cl₄ studied by multiconfigurational quantum chemical methods, Polyhedron, 2014, 70, 144–147. DOI: 10.1016/j.poly.2013.12.001

S. J. Tereniak, R. K. Carlson, L. J. Clouston, V. G. Young, Jr., E. Bill, R. Maurice, Y.-S.Cheng, H. J. Kime L. Gagliardi, and C. C. Lu, Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt, J. Am. Chem. Soc., 2014, 136, 1842–1855. DOI: 10.1021/ja409016w

K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N₂ and CH₄, J. Am. Chem. Soc., 2014, 136, 698–704. DOI: 10.1021/ja4102979

M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim, and L. Gagliardi, Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods, J. Chem. Theory Comput., 2013, 9, 5277–5285. DOI: 10.1021/ct400856g

T. Ono, N. Planas, P. Miró, M. Z. Ertem, E. C. Escudero-Adán, J. Benet-Buchholz, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes, ChemCatChem, 2013, 5, 3897–3903. DOI: 10.1002/cctc.201300372

N. A. Siladke, C. L. Webster, J. R. Walensky, M. K. Takase, J. W. Ziller, D. J. Grant, L. Gagliardi, and W J. Evans, Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η⁵-C₅Me₃H(CH₂)-κC]^2– Tuck-over Ligands in a Tetrathorium Octahydride Complex, Organometallics, 2013, 32, 6522–6531. DOI: 10.1021/om4008482

C. C. L. Pereira, R. Maurice, A. F. Lucena, S. Hu, A. P. Gonçalves, J. Marçalo, J. K. Gibson, L. Andrews, and L. Gagliardi, Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium, Inorg. Chem., 2013, 52, 10968–10975. DOI: 10.1021/ic401058b

L. J. Clouston, R. B. Siedschlag, P. A. Rudd, N. Planas, S. Hu, A. D. Miller, L. Gagliardi, and C. C. Lu, Systematic Variation of Metal–Metal Bond Order in Metal–Chromium Complexes, J. Am. Chem. Soc., 2013, 135, 13142–13148. DOI: 10.1021/ja406506m

L. Andrews, X. Wang, Y. Gong, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for the NUN(NN)_1–5 and NU(NN)_1–6 Complexes in Solid Argon, Inorg. Chem., 2013, 52, 9989–9993. DOI: 10.1021/ic401857u

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