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Research Output 1993 2019

2013
32 Citations (Scopus)

Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe 2 (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

Magnetic couplings
Magnetic anisotropy
Metals
Ions
anisotropy
63 Citations (Scopus)

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

Molecules
Bond length
Wave functions
configurations
configuration interaction
11 Citations (Scopus)

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

Cations
Positive ions
Ligands
Chelation
Ground state
79 Citations (Scopus)

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

Coordination Complexes
Chromium
Metals
Transition metals
Iron
45 Citations (Scopus)

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

Ligands
Metals
Alkanes
Chromium
Paraffins
129 Citations (Scopus)

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

Carbon Monoxide
Carbon Dioxide
Adsorption
Amines
Carbon dioxide
5 Citations (Scopus)

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Kovács, A., Infante, I. & Gagliardi, L., Jun 1 2013, In : Structural Chemistry. 24, 3, p. 917-925 9 p.

Research output: Contribution to journalArticle

Protactinium
Excitation energy
electronic spectra
Ground state
Orbits
10 Citations (Scopus)

Thorium and uranium carbide cluster cations in the gas phase: Similarities and differences between thorium and uranium

Pereira, C. C. L., Maurice, R., Lucena, A. F., Hu, S., Gonçalves, A. P., Marçalo, J., Gibson, J. K., Andrews, L. & Gagliardi, L., Oct 7 2013, In : Inorganic Chemistry. 52, 19, p. 10968-10975 8 p.

Research output: Contribution to journalArticle

Uranium carbide
uranium carbides
Thorium
Uranium
thorium
2012
196 Citations (Scopus)

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

Carbon capture
Metals
Carbon Monoxide
Molecules
Flue gases
26 Citations (Scopus)

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

Iron
Metals
iron
metals
Ground state
42 Citations (Scopus)

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

Discrete Fourier transforms
Metals
Density functional theory
Ground state
Bond length
14 Citations (Scopus)

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

Uranium
uranium
Uranium Compounds
uranium compounds
Ligands
70 Citations (Scopus)

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

Actinoid Series Elements
Lanthanoid Series Elements
Borates
Actinides
Rare earth elements
7 Citations (Scopus)

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

Borates
borates
boric acids
acids
Acids
27 Citations (Scopus)

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

wheels
Wheels
fragments
electronic structure
Electronic structure
66 Citations (Scopus)

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

Discrete Fourier transforms
Spectroscopy
Oxidation
Water
Labeling
56 Citations (Scopus)

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

Manganese
Dimers
Iron
Stabilization
Kinetics
12 Citations (Scopus)

Multi-configurational quantum chemical studies of the Tc 2 X 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

Anions
Salts
Single crystals
25 Citations (Scopus)

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

Americium
Actinoid Series Elements
Plutonium
americium
Lanthanoid Series Elements
79 Citations (Scopus)

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

Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jan 1 2012, In : Chemical Science. 3, 4, p. 1293-1299 7 p.

Research output: Contribution to journalArticle

Iron
Protons
Oxidation
Catalysts
Electrons
16 Citations (Scopus)

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

Cyclopentanes
Energy barriers
Derivatives
undecane
18 Citations (Scopus)

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

Fullerenes
topology
Peroxides
Topology
Dihedral angle
21 Citations (Scopus)

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

X ray absorption spectroscopy
Hydration
hydration
Molecular dynamics
absorption spectroscopy
22 Citations (Scopus)

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

Thorium
Uranium
Reducing Agents
thorium
Neutron diffraction
10 Citations (Scopus)

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

Actinoid Series Elements
Lanthanoid Series Elements
volatility
Actinides
Rare earth elements
2011
38 Citations (Scopus)

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

Isomerization
Nickel
Ligands
Toluene
Hexanes
17 Citations (Scopus)

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

formic acid
Ruthenium
Carbon Dioxide
ruthenium
carbon dioxide
28 Citations (Scopus)

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

solidified gases
Uranium
Argon
Nitrides
Ground state

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

Adsorbates
Coulomb interactions
Metals
Availability
Adsorption
39 Citations (Scopus)

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

Photoisomerization
Electronic structure
electronic structure
Oxidation
oxidation

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., 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

Actinoid Series Elements
Lanthanoid Series Elements
Metals
51 Citations (Scopus)

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

Actinoid Series Elements
functionals
ionization potentials
Electronic structure
wave functions
26 Citations (Scopus)

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

Uranium
uranium
infrared spectra
Carbon
Infrared radiation
88 Citations (Scopus)

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

Coordination Complexes
Cobalt
Nickel
Iron
Metals
97 Citations (Scopus)

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

Excited states
perturbation theory
Polyenes
Quantum chemistry
Molecules
67 Citations (Scopus)

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

Actinoid Series Elements
Lanthanoid Series Elements
Actinides
Rare earth elements
Metals
46 Citations (Scopus)

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

Hamiltonians
Wave functions
perturbation theory
optimization
releasing
114 Citations (Scopus)

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

Wave functions
self consistent fields
Atoms
Molecules
wave functions
9 Citations (Scopus)

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

Actinoid Series Elements
chemistry
self consistent fields
perturbation theory
20 Citations (Scopus)

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

Uranium
infrared lasers
uranium
Cations
Infrared spectroscopy
27 Citations (Scopus)

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

X-Ray Absorption Spectroscopy
X ray absorption
Sulfides
Electronic structure
Copper
2010
19 Citations (Scopus)
Silicon
closing
nitrogen atoms
Energy gap
Nitrogen
23 Citations (Scopus)

DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: How theory can help when X-ray analysis is inadequate

Todorova, T. K., Gagliardi, L., Walensky, J. R., Miller, K. A. & Evans, W. J., Sep 8 2010, In : Journal of the American Chemical Society. 132, 35, p. 12397-12403 7 p.

Research output: Contribution to journalArticle

Uranium
X ray analysis
Discrete Fourier transforms
Nitrides
Oxides
8 Citations (Scopus)

Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (J. Chem. Phys. (2008) 128 (194315)

Matxain, J. M., Rezabal, E., Lopez, X., Ugalde, J. M. & Gagliardi, L., Apr 7 2010, In : Journal of Chemical Physics. 132, 13, 139901.

Research output: Contribution to journalComment/debate

scandium
dimers
ground state
excitation
10 Citations (Scopus)

First emission studies of Tc2X82- systems (X = Cl, Br)

Briggs, B. N., McMillin, D. R., Todorova, T. K., Gagliardi, L., Poineau, F., Czerwinski, K. R. & Sattelberger, A. P., Dec 21 2010, In : Dalton Transactions. 39, 47, p. 11322-11324 3 p.

Research output: Contribution to journalArticle

Rhenium
Excited states
Temperature
54 Citations (Scopus)

Hydration of lanthanide chloride salts: A quantum chemical and classical molecular dynamics simulation study

Beuchat, C., Hagberg, D., Spezia, R. & Gagliardi, L., Dec 2 2010, In : Journal of Physical Chemistry B. 114, 47, p. 15590-15597 8 p.

Research output: Contribution to journalArticle

Lanthanoid Series Elements
Rare earth elements
Hydration
hydration
Molecular dynamics
43 Citations (Scopus)

Infrared spectroscopy of extreme coordination: The carbonyls of U + and UO2 +

Ricks, A. M., Gagliardi, L. & Duncan, M. A., Nov 17 2010, In : Journal of the American Chemical Society. 132, 45, p. 15905-15907 3 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Infrared spectroscopy
Spectrum Analysis
Uranium dioxide
Ions
49 Citations (Scopus)

Ionization energies for the actinide mono- and dioxides series, from Th to Cm: Theory versus experiment

Infante, I., Kovacs, A., MacChia, G. L., Shahi, A. R. M., Gibson, J. K. & Gagliardi, L., May 20 2010, In : Journal of Physical Chemistry A. 114, 19, p. 6007-6015 9 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Ionization potential
dioxides
ionization
Ionization
23 Citations (Scopus)

Noble gas matrices may change the electronic structure of trapped molecules: The UO2(Ng)4 [Ng = Ne, Ar] case

Infante, I., Andrews, L., Wang, X. & Gagliardi, L., Nov 15 2010, In : Chemistry - A European Journal. 16, 43, p. 12804-12807 4 p.

Research output: Contribution to journalArticle

Neon
Noble Gases
Argon
Inert gases
Ground state
72 Citations (Scopus)

On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds

La MacChia, G., Li Manni, G., Todorova, T. K., Brynda, M., Aquilante, F., Roos, B. O. & Gagliardi, L., Jun 7 2010, In : Inorganic Chemistry. 49, 11, p. 5216-5222 7 p.

Research output: Contribution to journalArticle

Ligands
ligands
Metals
Nitrogen
metals