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Author

  • Laura Gagliardi
2011

Bulky guanidinato nickel(I) complexes: Synthesis, characterization, isomerization, and reactivity studies

Jones, C., Schulten, C., Fohlmeister, L., Stasch, A., Murray, K. S., Moubaraki, B., Kohl, S., Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jan 24 2011, In : Chemistry - A European Journal. 17, 4, p. 1294-1303 10 p.

Research output: Contribution to journalArticle

38 Scopus citations

Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

Planas, N., Ono, T., Vaquer, L., Miró, P., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Jan 1 2011, In : Physical Chemistry Chemical Physics. 13, 43, p. 19480-19484 5 p.

Research output: Contribution to journalArticle

18 Scopus citations

Combined triple and double bonds to uranium: The N≡U=N-H uranimine nitride molecule prepared in solid argon

Wang, X., Andrews, L., Vlaisavljevich, B. & Gagliardi, L., Apr 18 2011, In : Inorganic Chemistry. 50, 8, p. 3826-3831 6 p.

Research output: Contribution to journalArticle

31 Scopus citations

Development of novel force fields for modeling CO2 capture in metal-organic frameworks

Gagliardi, L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electronic structure of oxidized complexes derived from cis-[Ru II(bpy) 2(H 2O) 2] 2+ and its photoisomerization mechanism

Planas, N., Vigara, L., Cady, C., Miró, P., Huang, P., Hammarström, L., Styring, S., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 7 2011, In : Inorganic chemistry. 50, 21, p. 11134-11142 9 p.

Research output: Contribution to journalArticle

45 Scopus citations

Erratum: On the nature of actinide-and lanthanide-metal bonds in heterobimetallic compounds (Chemistry - A European Journal (2011) 17)

Vlaisavljevich, B., Miró, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 25 2011, In : Chemistry - A European Journal. 17, 31, 1 p.

Research output: Contribution to journalComment/debate

How accurate are electronic structure methods for actinoid chemistry?

Averkiev, B. B., Mantina, M., Valero, R., Infante, I., Kovacs, A., Truhlar, D. G. & Gagliardi, L., Jun 1 2011, In : Theoretical Chemistry Accounts. 129, 3-5, p. 657-666 10 p.

Research output: Contribution to journalArticle

53 Scopus citations

Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2

Wang, X., Andrews, L., Ma, D., Gagliardi, L., Gonçalves, A. P., Pereira, C. C. L., Marçalo, J., Godart, C. & Villeroy, B., Jun 28 2011, In : Journal of Chemical Physics. 134, 24, 244313.

Research output: Contribution to journalArticle

26 Scopus citations

Metal-alane adducts with zero-valent nickel, cobalt, and iron

Rudd, P. A., Liu, S., Gagliardi, L., Young, V. G. & Lu, C. C., Dec 28 2011, In : Journal of the American Chemical Society. 133, 51, p. 20724-20727 4 p.

Research output: Contribution to journalArticle

101 Scopus citations

Multiconfigurational second-order perturbation theory restricted active space (RASPT2) method for electronic excited states: A benchmark study

Sauri, V., Serrano-Andrés, L., Shahi, A. R. M., Gagliardi, L., Vancoillie, S. & Pierloot, K., Jan 11 2011, In : Journal of Chemical Theory and Computation. 7, 1, p. 153-168 16 p.

Research output: Contribution to journalArticle

106 Scopus citations

On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds

Vlaisavljevich, B., Mirõ, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 18 2011, In : Chemistry - A European Journal. 17, 30, p. 8424-8433 10 p.

Research output: Contribution to journalArticle

75 Scopus citations

Strong correlation treated via effective hamiltonians and perturbation theory

Li Manni, G., Aquilante, F. & Gagliardi, L., Jan 21 2011, In : Journal of Chemical Physics. 134, 3, 034114.

Research output: Contribution to journalArticle

47 Scopus citations

The generalized active space concept in multiconfigurational self-consistent field methods

Ma, D., Li Manni, G. & Gagliardi, L., Jul 28 2011, In : Journal of Chemical Physics. 135, 4, 044128.

Research output: Contribution to journalArticle

132 Scopus citations

The study of actinide chemistry with multiconfigurational quantum chemical methods

Gagliardi, L., Nov 5 2011, In : International Journal of Quantum Chemistry. 111, 13, p. 3302-3306 5 p.

Research output: Contribution to journalReview article

10 Scopus citations

Uranium oxo and superoxo cations revealed using infrared spectroscopy in the gas phase

Ricks, A. M., Gagliardi, L. & Duncan, M. A., Jul 21 2011, In : Journal of Physical Chemistry Letters. 2, 14, p. 1662-1666 5 p.

Research output: Contribution to journalArticle

24 Scopus citations

X-ray absorption spectroscopic and computational investigation of a possible S⋯S interaction in the [Cu 3S 2] 3+ core

Sarangi, R., Yang, L., Winikoff, S. G., Gagliardi, L., Cramer, C. J., Tolman, W. B. & Solomon, E. I., Nov 2 2011, In : Journal of the American Chemical Society. 133, 43, p. 17180-17191 12 p.

Research output: Contribution to journalArticle

27 Scopus citations
2012

Ab initio carbon capture in open-site metal-organic frameworks

Dzubak, A. L., Lin, L. C., Kim, J., Swisher, J. A., Poloni, R., Maximoff, S. N., Smit, B. & Gagliardi, L., Oct 1 2012, In : Nature Chemistry. 4, 10, p. 810-816 7 p.

Research output: Contribution to journalArticle

210 Scopus citations

A combined spectroscopic and computational study of a high-spin S = 7/2 diiron complex with a short iron-iron bond

Zall, C. M., Zherebetskyy, D., Dzubak, A. L., Bill, E., Gagliardi, L. & Lu, C. C., Jan 2 2012, In : Inorganic Chemistry. 51, 1, p. 728-736 9 p.

Research output: Contribution to journalArticle

26 Scopus citations

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, G., Dzubak, A. L., Mulla, A., Brogden, D. W., Berry, J. F. & Gagliardi, L., Feb 6 2012, In : Chemistry - A European Journal. 18, 6, p. 1737-1749 13 p.

Research output: Contribution to journalArticle

46 Scopus citations

Computational insights into uranium complexes supported by redox-active α-diimine ligands

Manni, G. L., Walensky, J. R., Kraft, S. J., Forrest, W. P., Pérez, L. M., Hall, M. B., Gagliardi, L. & Bart, S. C., Feb 20 2012, In : Inorganic chemistry. 51, 4, p. 2058-2064 7 p.

Research output: Contribution to journalArticle

17 Scopus citations

Differentiating between trivalent lanthanides and actinides

Polinski, M. J., Grant, D. J., Wang, S., Alekseev, E. V., Cross, J. N., Villa, E. M., Depmeier, W., Gagliardi, L. & Albrecht-Schmitt, T. E., Jun 27 2012, In : Journal of the American Chemical Society. 134, 25, p. 10682-10692 11 p.

Research output: Contribution to journalArticle

73 Scopus citations

Elucidation of tetraboric acid with a new borate fundamental building block in a chiral uranyl fluoroborate

Wang, S., Parker, T. G., Grant, D. J., Diwu, J., Alekseev, E. V., Depmeier, W., Gagliardi, L. & Albrecht-Schmitt, T. E., Nov 5 2012, In : Inorganic Chemistry. 51, 21, p. 11211-11213 3 p.

Research output: Contribution to journalArticle

9 Scopus citations

Experimental and computational study of a new wheel-shaped {[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3} 30- polyoxometalate

Miró, P., Ling, J., Qiu, J., Burns, P. C., Gagliardi, L. & Cramer, C. J., Aug 20 2012, In : Inorganic Chemistry. 51, 16, p. 8784-8790 7 p.

Research output: Contribution to journalArticle

30 Scopus citations

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

Vigara, L., Ertem, M. Z., Planas, N., Bozoglian, F., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Aug 1 2012, In : Chemical Science. 3, 8, p. 2576-2586 11 p.

Research output: Contribution to journalArticle

75 Scopus citations

Low-coordinate iron(I) and manganese(I) dimers: Kinetic stabilization of an exceptionally short Fe-Fe multiple bond

Fohlmeister, L., Liu, S., Schulten, C., Moubaraki, B., Stasch, A., Cashion, J. D., Murray, K. S., Gagliardi, L. & Jones, C., Aug 13 2012, In : Angewandte Chemie - International Edition. 51, 33, p. 8294-8298 5 p.

Research output: Contribution to journalArticle

57 Scopus citations

Multi-configurational quantum chemical studies of the Tc 2X 8 n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 -)

Poineau, F., Forster, P. M., Todorova, T. K., Gagliardi, L., Sattelberger, A. P. & Czerwinski, K. R., Mar 14 2012, In : Dalton Transactions. 41, 10, p. 2869-2872 4 p.

Research output: Contribution to journalArticle

12 Scopus citations

Periodic trends in lanthanide and actinide phosphonates: Discontinuity between plutonium and americium

Diwu, J., Grant, D. J., Wang, S., Gagliardi, L. & Albrecht-Schmitt, T. E., Jun 18 2012, In : Inorganic Chemistry. 51, 12, p. 6906-6915 10 p.

Research output: Contribution to journalArticle

28 Scopus citations

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Apr 2012, In : Chemical Science. 3, 4, p. 1293-1299 7 p.

Research output: Contribution to journalArticle

87 Scopus citations

Stretch effects induced by molecular strain on weakening σ-bonds: Molecular design of long-lived diradicals (biradicals)

Abe, M., Furunaga, H., Ma, D., Gagliardi, L. & Bodwell, G. J., Sep 7 2012, In : Journal of Organic Chemistry. 77, 17, p. 7612-7619 8 p.

Research output: Contribution to journalArticle

20 Scopus citations

Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters

Grant, D. J., Weng, Z., Jouffret, L. J., Burns, P. C. & Gagliardi, L., Jul 16 2012, In : Inorganic chemistry. 51, 14, p. 7801-7809 9 p.

Research output: Contribution to journalArticle

19 Scopus citations

Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

Spezia, R., Beuchat, C., Vuilleumier, R., D'Angelo, P. & Gagliardi, L., Jun 7 2012, In : Journal of Physical Chemistry B. 116, 22, p. 6465-6475 11 p.

Research output: Contribution to journalArticle

22 Scopus citations

Uranium and thorium hydride complexes as multielectron reductants: A combined neutron diffraction and quantum chemical study

Grant, D. J., Stewart, T. J., Bau, R., Miller, K. A., Mason, S. A., Gutmann, M., McIntyre, G. J., Gagliardi, L. & Evans, W. J., Mar 19 2012, In : Inorganic Chemistry. 51, 6, p. 3613-3624 12 p.

Research output: Contribution to journalArticle

25 Scopus citations

Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study

Vlaisavljevich, B., Miró, P., Koballa, D., Todorova, T. K., Daly, S. R., Girolami, G. S., Cramer, C. J. & Gagliardi, L., Nov 8 2012, In : Journal of Physical Chemistry C. 116, 44, p. 23194-23200 7 p.

Research output: Contribution to journalArticle

12 Scopus citations
2013

Ab initio extension of the AMOEBA polarizable force field to Fe 2+

Semrouni, D., Isley, W. C., Clavaguéra, C., Dognon, J. P., Cramer, C. J. & Gagliardi, L., Jul 9 2013, In : Journal of Chemical Theory and Computation. 9, 7, p. 3062-3071 10 p.

Research output: Contribution to journalArticle

24 Scopus citations

Actinide metallocene hydride chemistry: C-H activation in tetramethylcyclopentadienyl ligands to form [μ-η5-C 5Me3H(CH2)-κc ]2- tuck-over ligands in a tetrathorium octahydride complex

Siladke, N. A., Webster, C. L., Walensky, J. R., Takase, M. K., Ziller, J. W., Grant, D. J., Gagliardi, L. & Evans, W. J., Nov 11 2013, In : Organometallics. 32, 21, p. 6522-6531 10 p.

Research output: Contribution to journalArticle

36 Scopus citations

A trigonal-prismatic hexanuclear technetium(II) bromide cluster: Solid-state synthesis and crystallographic and electronic structure

Johnstone, E. V., Grant, D. J., Poineau, F., Fox, L., Forster, P. M., Ma, L., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., May 20 2013, In : Inorganic Chemistry. 52, 10, p. 5660-5662 3 p.

Research output: Contribution to journalArticle

6 Scopus citations
18 Scopus citations

Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes

Ono, T., Planas, N., Mirõ, P., Ertem, M. Z., Escudero-Adán, E. C., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Dec 1 2013, In : ChemCatChem. 5, 12, p. 3897-3903 7 p.

Research output: Contribution to journalArticle

7 Scopus citations

Dinitrogen activation at iron and cobalt metallalumatranes

Alex Rudd, P., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., Oct 31 2013, In : European Journal of Inorganic Chemistry. 22-23, p. 3898-3906 9 p.

Research output: Contribution to journalArticle

18 Scopus citations

Infrared spectra and electronic structure calculations for the NUN(NN) 1-5 and NU(NN)1-6 complexes in solid argon

Andrews, L., Wang, X., Gong, Y., Vlaisavljevich, B. & Gagliardi, L., Sep 2 2013, In : Inorganic Chemistry. 52, 17, p. 9989-9993 5 p.

Research output: Contribution to journalArticle

13 Scopus citations

Investigations of the electronic structure of arene-bridged diuranium complexes

Vlaisavljevich, B., Diaconescu, P. L., Lukens, W. L., Gagliardi, L. & Cummins, C. C., Mar 11 2013, In : Organometallics. 32, 5, p. 1341-1352 12 p.

Research output: Contribution to journalArticle

56 Scopus citations

Mixed-valent dicobalt and iron-cobalt complexes with high-spin configurations and short metal-metal bonds

Zall, C. M., Clouston, L. J., Young, V. G., Ding, K., Kim, H. J., Zherebetskyy, D., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Aug 19 2013, In : Inorganic Chemistry. 52, 16, p. 9216-9228 13 p.

Research output: Contribution to journalArticle

32 Scopus citations

Multiple metal-metal bonds in iron-chromium complexes

Rudd, P. A., Liu, S., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2013, In : Angewandte Chemie - International Edition. 52, 16, p. 4449-4452 4 p.

Research output: Contribution to journalArticle

49 Scopus citations

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Quemet, A., Vitorge, P., Cimas, A., Liu, S., Salpin, J. Y., Marsden, C., Tortajada, J., Gagliardi, L., Spezia, R., Gaigeot, M. P. & Brennetot, R., Jan 15 2013, In : International Journal of Mass Spectrometry. 334, p. 27-37 11 p.

Research output: Contribution to journalArticle

8 Scopus citations

Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc)

Maurice, R., Verma, P., Zadrozny, J. M., Luo, S., Borycz, J., Long, J. R., Truhlar, D. G. & Gagliardi, L., Aug 19 2013, In : Inorganic chemistry. 52, 16, p. 9379-9389 11 p.

Research output: Contribution to journalArticle

34 Scopus citations

SplitGAS method for strong correlation and the challenging case of Cr 2

Li Manni, G., Ma, D., Aquilante, F., Olsen, J. & Gagliardi, L., Aug 13 2013, In : Journal of Chemical Theory and Computation. 9, 8, p. 3375-3384 10 p.

Research output: Contribution to journalArticle

68 Scopus citations

Synthesis and characterization of the first 2 D neptunyl structure stabilized by side-on cation-cation interactions

Vlaisavljevich, B., Mirõ, P., Ma, D., Sigmon, G. E., Burns, P. C., Cramer, C. J. & Gagliardi, L., Feb 25 2013, In : Chemistry - A European Journal. 19, 9, p. 2937-2941 5 p.

Research output: Contribution to journalArticle

12 Scopus citations

Systematic variation of metal-metal bond order in metal-chromium complexes

Clouston, L. J., Siedschlag, R. B., Rudd, P. A., Planas, N., Hu, S., Miller, A. D., Gagliardi, L. & Lu, C. C., Sep 4 2013, In : Journal of the American Chemical Society. 135, 35, p. 13142-13148 7 p.

Research output: Contribution to journalArticle

91 Scopus citations

The ligand-based quintuple bond-shortening concept and some of its limitations

Noor, A., Bauer, T., Todorova, T. K., Weber, B., Gagliardi, L. & Kempe, R., Jul 22 2013, In : Chemistry - A European Journal. 19, 30, p. 9825-9832 8 p.

Research output: Contribution to journalArticle

48 Scopus citations

The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework

Planas, N., Dzubak, A. L., Poloni, R., Lin, L. C., McManus, A., McDonald, T. M., Neaton, J. B., Long, J. R., Smit, B. & Gagliardi, L., May 22 2013, In : Journal of the American Chemical Society. 135, 20, p. 7402-7405 4 p.

Research output: Contribution to journalArticle

136 Scopus citations