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Research Output 1993 2019

2010
18 Citations (Scopus)

Structural, spectroscopic, and multiconfigurational quantum chemical investigations of the electron-rich metal-metal triple-bonded Tc 2X4(PMe3)4 (X = Cl, Br) complexes

Poineau, F., Forster, P. M., Todorova, T. K., Gagliardi, L., Sattelberger, A. P. & Czerwlnski, K. R., Jul 19 2010, In : Inorganic Chemistry. 49, 14, p. 6646-6654 9 p.

Research output: Contribution to journalArticle

phosphine
Metals
phosphines
Electrons
metals
53 Citations (Scopus)

Synthesis and properties of a fifteen-coordinate complex: The thorium aminodiboranate [Th(H3BNMe2BH3)4]

Daly, S. R., Piccoli, P. M. B., Schultz, A. J., Todorova, T. K., Gagliardi, L. & Girolami, G. S., Apr 26 2010, In : Angewandte Chemie - International Edition. 49, 19, p. 3379-3381 3 p.

Research output: Contribution to journalArticle

Thorium
Neutron diffraction
Discrete Fourier transforms
Gases
Single crystals
89 Citations (Scopus)

The cis-[RuII(bpy)2(H2O)2] 2+ water-oxidation catalyst revisited

Sala, X., Ertem, M. Z., Vigara, L., Todorova, T. K., Chen, W., Rocha, R. C., Aquilante, F., Cramer, C. J., Gagliardi, L. & Llobet, A., Oct 11 2010, In : Angewandte Chemie - International Edition. 49, 42, p. 7745-7747 3 p.

Research output: Contribution to journalArticle

Oxidation
Catalysts
Water
Labeling
Oxygen
12 Citations (Scopus)

U and P 4 reaction products: A quantum chemical and matrix isolation spectroscopic investigation

Vlaisavljevich, B., Gagliardi, L., Wang, X., Liang, B., Andrews, L. & Infante, I., Oct 18 2010, In : Inorganic Chemistry. 49, 20, p. 9230-9235 6 p.

Research output: Contribution to journalArticle

Reaction products
reaction products
Ground state
isolation
Molecules
83 Citations (Scopus)

Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations

Vlaisavljevich, B., Gagliardi, L. & Burns, P. C., Oct 20 2010, In : Journal of the American Chemical Society. 132, 41, p. 14503-14508 6 p.

Research output: Contribution to journalArticle

Nanoclusters
Peroxides
Dihedral angle
Ions
Electronegativity
2009
80 Citations (Scopus)

Amidinato- and guanidinato-cobalt(I) Complexes: Characterization of exceptionally short Co-Co interactions

Jones, C., Schulten, C., Rose, R. P., Stasch, A., Aldridge, S., Woodul, W. D., Murray, K. S., Moubaraki, B., Brynda, M., La Macchia, G. & Gagliardi, L., Sep 21 2009, In : Angewandte Chemie - International Edition. 48, 40, p. 7406-7410 5 p.

Research output: Contribution to journalArticle

Cobalt
Dimers
Ligands
87 Citations (Scopus)

Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry

Brynda, M., Gagliardi, L. & Roos, B. O., Mar 16 2009, In : Chemical Physics Letters. 471, 1-3, p. 1-10 10 p.

Research output: Contribution to journalArticle

Quantum chemistry
quantum chemistry
Chromium
chromium
Oxidation
117 Citations (Scopus)

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

Aquilante, F., Gagliardi, L., Pedersen, T. B. & Lindh, R., May 8 2009, In : Journal of Chemical Physics. 130, 15, 154107.

Research output: Contribution to journalArticle

routes
Decomposition
decomposition
approximation
orbitals
27 Citations (Scopus)

Binding motifs for lanthanide hydrides: A combined experimental and theoretical study of the MH x(H 2) y species (M = La-Gd; x = 1-4; y = 0-6)

Infante, I., Gagliardi, L., Wang, X. & Andrews, L., Mar 19 2009, In : Journal of Physical Chemistry A. 113, 11, p. 2446-2455 10 p.

Research output: Contribution to journalArticle

Lanthanoid Series Elements
Hydrides
hydrides
Molecules
molecules
25 Citations (Scopus)

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)

Poineau, F., Gagliardi, L., Forster, P. M., Sattelberger, A. P. & Czerwinski, K. R., Aug 10 2009, In : Dalton Transactions. 30, p. 5954-5959 6 p.

Research output: Contribution to journalArticle

Acetone
Dimers
Crystal structure
Technetium compounds
Metals
45 Citations (Scopus)

Generating CuII-Oxyl/CuIII-Oxo species from CuI-a-Ketocarboxylate complexes and O2: In silico studies on ligand effects and C-H-Activation reactivity

Huber, S. M., Ertem, M. Z., Aquilante, F., Gagliardi, L., Tolman, W. B. & Cramer, C. J., May 4 2009, In : Chemistry - A European Journal. 15, 19, p. 4886-4895 10 p.

Research output: Contribution to journalArticle

Chemical activation
Ligands
Reaction intermediates
Oxygenation
Oxygen
28 Citations (Scopus)

Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated nickel atoms with halomethanes

Cho, H. G., Andrews, L., Vlaisavljevich, B. & Gagliardi, L., Oct 12 2009, In : Organometallics. 28, 19, p. 5623-5632 10 p.

Research output: Contribution to journalArticle

carbenes
Nickel
insertion
infrared spectra
nickel
16 Citations (Scopus)

Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanes

Cho, H. G., Andrews, L., Vlaisavljevich, B. & Gagliardi, L., Dec 28 2009, In : Organometallics. 28, 24, p. 6871-6879 9 p.

Research output: Contribution to journalArticle

Palladium
palladium
insertion
infrared spectra
Trihalomethanes
13 Citations (Scopus)

Matrix infrared spectroscopic and computational investigation of late lanthanide metal hydride species MHx(H2)y (M = Tb-Lu, x = 1-4, y = 0-3)

Wang, X., Andrews, L., Infante, I. & Gagliardi, L., Nov 12 2009, In : Journal of Physical Chemistry A. 113, 45, p. 12566-12572 7 p.

Research output: Contribution to journalArticle

Lanthanoid Series Elements
metal hydrides
Hydrides
Hydrogen
Ytterbium

Physical chemistry at the university of Geneva

Vauthey, E., Hagemann, H., Wesolowski, T. A., Berclaz, T., Gagliardi, L., Geoffroy, M., Hauser, A., Bill, H., Buchs, A., Gülaçar, F., Lucken, E. A. C. & Weber, J., Dec 1 2009, In : Chimia. 63, 12, p. 807-815 9 p.

Research output: Contribution to journalArticle

Physical chemistry
40 Citations (Scopus)
Wave functions
Hydrocarbons
perturbation theory
hydrocarbons
Acetylene
40 Citations (Scopus)

Systematic truncation of the virtual space in multiconfigurational perturbation theory

Aquilante, F., Todorova, T. K., Gagliardi, L., Pedersen, T. B. & Roos, B. O., Jul 31 2009, In : Journal of Chemical Physics. 131, 3, 034113.

Research output: Contribution to journalArticle

perturbation theory
orbitals
approximation
Eigenvalues and eigenfunctions
Decomposition
16 Citations (Scopus)

The Chemiionization Reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands

Todorova, T. K., Infante, I., Gagliardi, L. & Dyke, J. M., Jul 9 2009, In : International Journal of Quantum Chemistry. 109, 10, p. 2068-2079 12 p.

Research output: Contribution to journalArticle

Lanthanum
Kinetic energy
Enthalpy
Potential energy
Excited states
195 Citations (Scopus)

The Ru-Hbpp water oxidation catalyst

Bozoglian, F., Romain, S., Ertem, M. Z., Todorova, T. K., Sens, C., Mola, J., Rodríguez, M., Romero, I., Benet-Buchholz, J., Fontrodona, X., Cramer, C. J., Gagliardi, L. & Llobet, A., Oct 28 2009, In : Journal of the American Chemical Society. 131, 42, p. 15176-15187 12 p.

Research output: Contribution to journalArticle

Oxygen
Oxidation
Catalysts
Water
Rate constants
38 Citations (Scopus)

Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution

Riis-Johannessen, T., Favera, N. D., Todorova, T. K., Huber, S. M., Gagliardi, L. & Piguet, C., Nov 23 2009, In : Chemistry - A European Journal. 15, 46, p. 12702-12718 17 p.

Research output: Contribution to journalArticle

Intermetallics
Cations
Positive ions
Solvation
Binding sites
29 Citations (Scopus)
Transition metals
Copper
Chemical activation
transition metals
activation
2008
26 Citations (Scopus)

A dichromium(II) bis(η8-pentalene) double-sandwich complex with a spin equilibrium: Synthetic, structural, magnetic, and theoretical studies

Balazs, G., Cloke, F. G. N., Gagliardi, L., Green, J. C., Harrison, A., Hitchcock, P. B., Shahi, A. R. M. & Summerscales, O. T., May 12 2008, In : Organometallics. 27, 9, p. 2013-2020 8 p.

Research output: Contribution to journalArticle

Metals
metals
atomic energy levels
Paramagnetism
paramagnetism
15 Citations (Scopus)

A theoretical study of AmOn and CmOn (n = 1, 2)

Kovács, A., Konings, R. J. M., Raab, J. & Gagliardi, L., Feb 20 2008, In : Physical Chemistry Chemical Physics. 10, 8, p. 1114-1117 4 p.

Research output: Contribution to journalArticle

Ionization potential
curium
Excited states
dissociation
Ground state
30 Citations (Scopus)

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

La Macchia, G., Infante, I., Raab, J., Gibson, J. K. & Gagliardi, L., Dec 16 2008, In : Physical Chemistry Chemical Physics. 10, 48, p. 7278-7283 6 p.

Research output: Contribution to journalArticle

Ionization potential
Excited states
Ground state
ionization
ground state
50 Citations (Scopus)

Bond length and bond order in one of the shortest Cr-Cr bonds

La Macchia, G., Aquilante, F., Veryazov, V., Roos, B. O. & Gagliardi, L., Dec 1 2008, In : Inorganic Chemistry. 47, 24, p. 11455-11457 3 p.

Research output: Contribution to journalArticle

Bond length
Ligands
Atoms
ligands
atoms
29 Citations (Scopus)

Helicate extension as a route to molecular wires

Schultz, D., Biaso, F., Shahi, A. R. M., Geoffroy, M., Rissanen, K., Gagliardi, L., Cramer, C. J. & Nitschke, J. R., Aug 18 2008, In : Chemistry - A European Journal. 14, 24, p. 7180-7185 6 p.

Research output: Contribution to journalArticle

Copper
Wire
Diamines
Dimerization
Aldehydes
28 Citations (Scopus)

Infrared spectra of the WH4(H2)4 complex in solid hydrogen

Wang, X., Andrews, L., Infante, I. & Gagliardi, L., Feb 13 2008, In : Journal of the American Chemical Society. 130, 6, p. 1972-1978 7 p.

Research output: Contribution to journalArticle

Hydrogen
Infrared radiation
Stretching
Atoms
Tungsten
21 Citations (Scopus)

Infrared spectra of ThH2, ThH4, and the hydride bridging ThH4(H2), (x = 1-4) complexes in solid neon and hydrogen

Wang, X., Andrews, L. & Gagliardi, L., Feb 28 2008, In : Journal of Physical Chemistry A. 112, 8, p. 1754-1761 8 p.

Research output: Contribution to journalArticle

Neon
Hydrides
neon
hydrides
Hydrogen
66 Citations (Scopus)

Is fullerene C60 large enough to host a multiply bonded dimetal?

Infante, I., Gagliardi, L. & Scuseria, G. E., Jun 11 2008, In : Journal of the American Chemical Society. 130, 23, p. 7459-7465 7 p.

Research output: Contribution to journalArticle

Computational chemistry
Fullerenes
Quantum chemistry
Artifacts
Transition metals
67 Citations (Scopus)
Dimers
Transition metals
Metals
Discrete Fourier transforms
Ligands
16 Citations (Scopus)

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Matxain, J. M., Rezabal, E., Lopez, X., Ugalde, J. M. & Gagliardi, L., Jun 2 2008, In : Journal of Chemical Physics. 128, 19, 194315.

Research output: Contribution to journalArticle

Scandium
scandium
Excited states
Dimers
Ground state
51 Citations (Scopus)

Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes

Cramer, C. J., Gour, J. R., Kinal, A., Włoch, M., Piecuch, P., Shahi, A. R. M. & Gagliardi, L., Apr 24 2008, In : Journal of Physical Chemistry A. 112, 16, p. 3754-3767 14 p.

Research output: Contribution to journalArticle

Electron energy levels
Oxygen
Ligands
orbitals
ligands
5 Citations (Scopus)

Theoretical prediction of linear free energy relationships using proton nucleomers

La Macchia, G., Gagliardi, L., Carlson, G. S., Jay, A. N., Davis, E. & Cramer, C. J., Feb 1 2008, In : Journal of Physical Organic Chemistry. 21, 2, p. 136-145 10 p.

Research output: Contribution to journalArticle

Free energy
Protons
free energy
para hydrogen
protons
15 Citations (Scopus)

Theoretical study of the gas-phase chemiionization reactions La + O and La + O2

Todorova, T. K., Infante, I., Gagliardi, L. & Dyke, J. M., Aug 28 2008, In : Journal of Physical Chemistry A. 112, 34, p. 7825-7830 6 p.

Research output: Contribution to journalArticle

Potential energy
Kinetic energy
Gases
vapor phases
Electrons
275 Citations (Scopus)

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu 2O2 systems

Malmqvist, P. Å., Pierloot, K., Shahi, A. R. M., Cramer, C. J. & Gagliardi, L., Jun 9 2008, In : Journal of Chemical Physics. 128, 20, 204109.

Research output: Contribution to journalArticle

Wave functions
perturbation theory
Molecular oxygen
Electronic structure
Copper
2007
22 Citations (Scopus)

Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline

Gaenko, A. V., Devarajan, A., Gagliardi, L., Lindh, R. & Orlandi, G., Jul 1 2007, In : Theoretical Chemistry Accounts. 118, 1, p. 271-279 9 p.

Research output: Contribution to journalArticle

Isomerization
Ground state
isomerization
ground state
Excitation energy
26 Citations (Scopus)

A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH 4(H 2) 6

Raab, J., Lindh, R. H., Wang, X., Andrews, L. & Gagliardi, L., Jul 19 2007, In : Journal of Physical Chemistry A. 111, 28, p. 6383-6387 5 p.

Research output: Contribution to journalArticle

Uranium
uranium
Hydrogen
Argon
matrices
61 Citations (Scopus)

A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water

Hagberg, D., Bednarz, E., Edelstein, N. M. & Gagliardi, L., Nov 21 2007, In : Journal of the American Chemical Society. 129, 46, p. 14136-14137 2 p.

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
Molecular dynamics
Temperature
Water
Molecules
75 Citations (Scopus)

Copper(I)-α-ketocarboxylate complexes: Characterization and O 2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes

Hong, S., Huber, S. M., Gagliardi, L., Cramer, C. C. & Tolman, W. B., Nov 21 2007, In : Journal of the American Chemical Society. 129, 46, p. 14190-14192 3 p.

Research output: Contribution to journalArticle

Copper
Hydroxylation
Ligands
Oxygen
Decarboxylation
4 Citations (Scopus)
Physical chemistry
physical chemistry
analogs
Molecules
molecules
3 Citations (Scopus)
physical chemistry
peroxides
23 Citations (Scopus)

Experimental and theoretical evidence for U(C 6 H 6 ) and Th(C 6 H 6 ) complexes

Infante, I., Raab, J., Lyon, J. T., Liang, B., Andrews, L. & Gagliardi, L., Nov 29 2007, In : Journal of Physical Chemistry A. 111, 47, p. 11996-12000 5 p.

Research output: Contribution to journalArticle

Vibrational spectra
vibrational spectra
solidified gases
Argon
reagents
108 Citations (Scopus)

Multiconfigurational quantum chemical methods for molecular systems containing actinides

Gagliardi, L. & Roos, B. O., Jan 1 2007, In : Chemical Society Reviews. 36, 6, p. 893-903 11 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Molecules
Gases
Spectroscopy
18 Citations (Scopus)

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene

Rehaman, A., Gagliardi, L. & Pyykkö, P., Apr 1 2007, In : International Journal of Quantum Chemistry. 107, 5, p. 1162-1169 8 p.

Research output: Contribution to journalArticle

Fullerenes
fullerenes
Conformations
reference systems
Methane
13 Citations (Scopus)

Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution

Ghigo, G., Shahi, A. R. M., Gagliardi, L., Solstad, L. M. & Cramer, C. J., Apr 13 2007, In : Journal of Organic Chemistry. 72, 8, p. 2823-2831 9 p.

Research output: Contribution to journalArticle

Electron energy levels
Gases
Photoisomerization
Solvation
Electronic states
200 Citations (Scopus)

Reaching the maximum multiplicity of the covalent chemical bond

Roos, B. O., Borin, A. C. & Gagliardi, L., Jun 28 2007, In : Angewandte Chemie - International Edition. 46, 9, p. 1469-1472 4 p.

Research output: Contribution to journalArticle

Time varying systems
Chemical bonds
Potential energy
Atoms
Molecules
89 Citations (Scopus)

Self-sorting chiral subcomponent rearrangement during crystallization

Hutin, M., Cramer, C. J., Gagliardi, L., Shahi, A. R. M., Bernardinelli, G., Cerny, R. & Nitschke, J. R., Jul 18 2007, In : Journal of the American Chemical Society. 129, 28, p. 8774-8780 7 p.

Research output: Contribution to journalArticle

Enantiomers
Crystallization
Sorting
Libraries
Amines
4 Citations (Scopus)
Actinoid Series Elements
Transition metals
2006
258 Citations (Scopus)

A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-Bent versus linear geometry

Brynda, M., Gagliardi, L., Widmark, P. O., Power, P. P. & Roos, B. O., Jun 2 2006, In : Angewandte Chemie - International Edition. 45, 23, p. 3804-3807 4 p.

Research output: Contribution to journalArticle

Chromium
Geometry
20 Citations (Scopus)

Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence

Pigliucci, A., Nikolov, P., Rehaman, A., Gagliardi, L., Cramer, C. J. & Vauthey, E., Aug 24 2006, In : Journal of Physical Chemistry A. 110, 33, p. 9988-9994 7 p.

Research output: Contribution to journalArticle

Excited states
Salts
Fluorescence
salts
Wavelength