Publications
The inquisitive nature of the Gagliardi group is what leads us to new discoveries, further research, and open possibilities as a result of our findings. We invite you to read our publications in peer-reviewed journals across the globe!
Found 481 Results
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X-ray Absorption Spectroscopic and Computational Investigation of a Possible S···S Interaction in the [Cu3S2]3+ Core
Publication Details
- Publication Number: 131
- Year: 2011
- Journal: J. Am. Chem. Soc.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
The Generalized Active Space Concept in Multiconfigurational Self-Consistent Field Methods
Publication Details
- Publication Number: 130
- Year: 2011
- Journal: J. Chem. Phys.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Uranium Oxo and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase
Publication Details
- Publication Number: 129
- Year: 2011
- Journal: J. Phys. Chem. Lett.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds
Publication Details
- Publication Number: 128
- Year: 2011
- Journal: Chem. - Eur. J.
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Infrared Spectra and Quantum Chemical Calculations of the Uranium-Carbon Molecules UC, CUC, UCH, and U(CC)2
Publication Details
- Publication Number: 127
- Year: 2011
- Journal: J. Chem. Phys.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
How Accurate are Electronic Structure Methods for Actinoid Chemistry?
Publication Details
- Publication Number: 126
- Year: 2011
- Journal: Theor. Chem. Acc.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Combined Triple and Double Bonds to Uranium: The N≡U═N−H Uranimine Nitride Molecule Prepared in Solid Argon
Publication Details
- Publication Number: 125
- Year: 2011
- Journal: Inorg. Chem.
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Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization, and Reactivity Studies
Publication Details
- Publication Number: 124
- Year: 2011
- Journal: Chem. - Eur. J.
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
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Strong Correlation Treated via Effective Hamiltonians and Perturbation Theory
Publication Details
- Publication Number: 123
- Year: 2011
- Journal: J. Chem. Phys.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
Publication Details
- Publication Number: 122
- Year: 2011
- Journal: J. Chem. Theory Comput.
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
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First Emission Studies of Tc2X82− systems (X = Cl, Br)
Publication Details
- Publication Number: 121
- Year: 2010
- Journal: Dalton Trans.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Classical Simulations Classical Simulations](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Classical_Simulations_teal.png)
Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study
Publication Details
- Publication Number: 120
- Year: 2010
- Journal: J. Phys. Chem. B
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case
Publication Details
- Publication Number: 119
- Year: 2010
- Journal: Chem. - Eur. J.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations
Publication Details
- Publication Number: 118
- Year: 2010
- Journal: J. Am. Chem. Soc.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation
Publication Details
- Publication Number: 117
- Year: 2010
- Journal: Inorg. Chem.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited
Publication Details
- Publication Number: 116
- Year: 2010
- Journal: Angew. Chem., Int. Ed.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate
Publication Details
- Publication Number: 115
- Year: 2010
- Journal: J. Am. Chem. Soc.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes
Publication Details
- Publication Number: 114
- Year: 2010
- Journal: Inorg. Chem.
F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski, Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes, Inorg. Chem., 2010, 49, 6646–6654. DOI: 10.1021/ic100641j
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds
Publication Details
- Publication Number: 113
- Year: 2010
- Journal: Inorg. Chem.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment
Publication Details
- Publication Number: 112
- Year: 2010
- Journal: J. Phys. Chem. A
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Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4]
Publication Details
- Publication Number: 111
- Year: 2010
- Journal: Angew. Chem., Int. Ed.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]
Publication Details
- Publication Number: 110
- Year: 2010
- Journal: J. Chem. Phys.
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Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet–triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states
Publication Details
- Publication Number: 109
- Year: 2010
- Journal: J. Phys. Org. Chem.
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Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes
Publication Details
- Publication Number: 108
- Year: 2009
- Journal: Organometallics
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbon
Publication Details
- Publication Number: 107
- Year: 2009
- Journal: Phys. Chem. Chem. Phys.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbons
Publication Details
- Publication Number: 106
- Year: 2009
- Journal: Phys. Chem. Chem. Phys.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Understanding, Controlling and Programming Cooperativity in Self-Assembled Polynuclear Complexes in Solution
Publication Details
- Publication Number: 105
- Year: 2009
- Journal: Chem. - Eur. J.
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Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3)
Publication Details
- Publication Number: 104
- Year: 2009
- Journal: J. Phys. Chem. A
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What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate
Publication Details
- Publication Number: 103
- Year: 2009
- Journal: J. Chem. Theory Comput.
S. M. Huber, A. R. Moughal Shahi, F. Aquilante, C. J. Cramer, and L. Gagliardi, What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate, J. Chem. Theory Comput., 2009, 5, 2967–2976. DOI: 10.1021/ct900282m
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The Ru−Hbpp Water Oxidation Catalyst
Publication Details
- Publication Number: 102
- Year: 2009
- Journal: J. Am. Chem. Soc.
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Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes
Publication Details
- Publication Number: 101
- Year: 2009
- Journal: Organometallics
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Amidinato– and Guanidinato–Cobalt(I) Complexes: Characterization of Exceptionally Short Co–Co Interactions
Publication Details
- Publication Number: 100
- Year: 2009
- Journal: Angew. Chem., Int. Ed.
C. Jones, C. Schulten, R.P. Rose, A. Stasch, S. Aldridge, W.D. Woodul, K.S. Murray, B. Moubaraki, M. Brynda, G. La Macchia, and L. Gagliardi, Amidinato– and Guanidinato–Cobalt(I) Complexes: Characterization of Exceptionally Short Co–Co Interactions, Angew. Chem., Int. Ed., 2009, 48, 7406–7410. DOI: 10.1002/anie.200900780
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
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)
Publication Details
- Publication Number: 99
- Year: 2009
- Journal: Dalton Trans.
F. Poineau, L. Gagliardi, P.M. Forster, A.P. Sattelberger, and K.R. Czerwinski, 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), Dalton Trans., 2009, , 5954–5959. DOI: 10.1039/B902106J
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Systematic truncation of the virtual space in multiconfigurational perturbation theory
Publication Details
- Publication Number: 98
- Year: 2009
- Journal: J. Chem. Phys.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Generating CuII–Oxyl/CuIII–Oxo Species from CuI–α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity
Publication Details
- Publication Number: 97
- Year: 2009
- Journal: Chem. - Eur. J.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands
Publication Details
- Publication Number: 96
- Year: 2009
- Journal: Int. J. Quantum Chem.
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Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H2)y Species (M = La−Gd; x = 1−4; y = 0−6)
Publication Details
- Publication Number: 95
- Year: 2009
- Journal: J. Phys. Chem. A
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Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry
Publication Details
- Publication Number: 94
- Year: 2009
- Journal: Chem. Phys. Lett.
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A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2
Publication Details
- Publication Number: 93
- Year: 2008
- Journal: Phys. Chem. Chem. Phys.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds
Publication Details
- Publication Number: 92
- Year: 2008
- Journal: Inorg. Chem.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Helicate Extension as a Route to Molecular Wires
Publication Details
- Publication Number: 91
- Year: 2008
- Journal: Chem. - Eur. J.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2
Publication Details
- Publication Number: 90
- Year: 2008
- Journal: J. Phys. Chem. A
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Is Fullerene C60 Large Enough to Host a Multiply Bonded Dimetal?
Publication Details
- Publication Number: 89
- Year: 2008
- Journal: J. Am. Chem. Soc.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
The Restricted Active Space Followed by Second-order Perturbation Theory Method: Theory and Application to the Study of CuO2 and Cu2O2 systems
Publication Details
- Publication Number: 88
- Year: 2008
- Journal: J. Chem. Phys.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer
Publication Details
- Publication Number: 87
- Year: 2008
- Journal: J. Chem. Phys.
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A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies
Publication Details
- Publication Number: 86
- Year: 2008
- Journal: Organometallics
G. Balazs, F.G.N. Cloke, L. Gagliardi, J.C. Green, A. Harrison, P.B. Hitchcock, A. Rehaman Moughal Shahi, and O.T. Summerscales, A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies, Organometallics, 2008, 27, 2013–2020. DOI: 10.1021/om701153t
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Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes
Publication Details
- Publication Number: 85
- Year: 2008
- Journal: J. Phys. Chem. A
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Large Differences in Secondary Metal−Arene Interactions in the Transition-Metal Dimers ArMMAr (Ar = Terphenyl; M = Cr, Fe, or Co): Implications for Cr−Cr Quintuple Bonding
Publication Details
- Publication Number: 84
- Year: 2008
- Journal: J. Am. Chem. Soc.
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Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1−4) Complexes in Solid Neon and Hydrogen
Publication Details
- Publication Number: 83
- Year: 2008
- Journal: J. Phys. Chem. A
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Infrared Spectra of the WH4(H2)4 Complex in Solid Hydrogen
Publication Details
- Publication Number: 82
- Year: 2008
- Journal: J. Am. Chem. Soc.