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 500 Results

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

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

Systematic truncation of the virtual space in multiconfigurational perturbation theory
Publication Details
- Publication Number: 98
- Year: 2009
- Journal: J. Chem. Phys.

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.

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.

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

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry
Publication Details
- Publication Number: 94
- Year: 2009
- Journal: Chem. Phys. Lett.

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.

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds
Publication Details
- Publication Number: 92
- Year: 2008
- Journal: Inorg. Chem.

Helicate Extension as a Route to Molecular Wires
Publication Details
- Publication Number: 91
- Year: 2008
- Journal: Chem. - Eur. J.

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

Is Fullerene C60 Large Enough to Host a Multiply Bonded Dimetal?
Publication Details
- Publication Number: 89
- Year: 2008
- Journal: J. Am. Chem. Soc.

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.

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.

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

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

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.

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

Infrared Spectra of the WH4(H2)4 Complex in Solid Hydrogen
Publication Details
- Publication Number: 82
- Year: 2008
- Journal: J. Am. Chem. Soc.

Theoretical prediction of linear free energy relationships using proton nucleomers
Publication Details
- Publication Number: 81
- Year: 2008
- Journal: J. Phys. Org. Chem.

A theoretical study of AmOn and CmOn (n = 1, 2)
Publication Details
- Publication Number: 80
- Year: 2008
- Journal: Phys. Chem. Chem. Phys.

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes
Publication Details
- Publication Number: 79
- Year: 2007
- Journal: J. Phys. Chem. A


Copper(I)−α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper−Oxygen Intermediates Capable of Hydroxylating Arenes
Publication Details
- Publication Number: 78
- Year: 2007
- Journal: J. Am. Chem. Soc.


A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water
Publication Details
- Publication Number: 77
- Year: 2007
- Journal: J. Am. Chem. Soc.


Transition Metal- and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods
Publication Details
- Publication Number: 76
- Year: 2007
- Journal: in “Reviews in Computational Chemistry” Kenny B. Lipkowitz and Thomas R. Cundari, John Wiley & Sons, Inc., Hoboken, NJ


Self-Sorting Chiral Subcomponent Rearrangement During Crystallization
Publication Details
- Publication Number: 75
- Year: 2007
- Journal: J. Am. Chem. Soc.


A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6
Publication Details
- Publication Number: 74
- Year: 2007
- Journal: J. Phys. Chem. A


Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline
Publication Details
- Publication Number: 73
- Year: 2007
- Journal: Theor. Chem. Acc.


Quantum Chemical Characterization of Low-Energy States of Calicene in the Gas Phase and in Solution
Publication Details
- Publication Number: 72
- Year: 2007
- Journal: J. Org. Chem.

Reaching the Maximum Multiplicity of the Covalent Chemical Bond
Publication Details
- Publication Number: 71
- Year: 2007
- Journal: Angew. Chem., Int. Ed.

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene
Publication Details
- Publication Number: 70
- Year: 2007
- Journal: Int. J. Quantum Chem.


Multiconfigurational quantum chemical methods for molecular systems containing actinides
Publication Details
- Publication Number: 69
- Year: 2007
- Journal: Chem. Soc. Rev.


Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2
Publication Details
- Publication Number: 68
- Year: 2006
- Journal: J. Am. Chem. Soc.


On the nature of the metal-metal multiple bond
Publication Details
- Publication Number: 67
- Year: 2006
- Journal: in “Lecture Series on Computer and Computational Sciences” Brill Academic Publisher

Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]
Publication Details
- Publication Number: 66
- Year: 2006
- Journal: Inorg. Chem.

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models
Publication Details
- Publication Number: 65
- Year: 2006
- Journal: J. Phys. Chem. A


Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground State
Publication Details
- Publication Number: 64
- Year: 2006
- Journal: Angew. Chem., Int. Ed.


Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence
Publication Details
- Publication Number: 63
- Year: 2006
- Journal: J. Phys. Chem. A


Prediction of new inorganic molecules with quantum chemical methods
Publication Details
- Publication Number: 62
- Year: 2006
- Journal: Theor. Chem. Acc.

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry
Publication Details
- Publication Number: 61
- Year: 2006
- Journal: Angew. Chem., Int. Ed.

The Characterisation of Molecular Alkali-Metal Azides
Publication Details
- Publication Number: 60
- Year: 2006
- Journal: Chem. - Eur. J.

Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
Publication Details
- Publication Number: 59
- Year: 2006
- Journal: J. Phys. Chem. A


Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be Stable
Publication Details
- Publication Number: 58
- Year: 2006
- Journal: Inorg. Chem.

Metal−Polyhydride Molecules Are Compact Inside a Fullerene Cage
Publication Details
- Publication Number: 57
- Year: 2005
- Journal: J. Chem. Theory Comput.

How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model
Publication Details
- Publication Number: 56
- Year: 2005
- Journal: JBIC, J. Biol. Inorg. Chem.
C.R. Kinsinger, B.F. Gherman, L. Gagliardi, and C.J. Cramer, How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model, JBIC, J. Biol. Inorg. Chem., 2005, 10, 778–789. DOI: 10.1007/s00775-005-0026-0

Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M−M Bond Length and the δ → δ* Transition Energy
Publication Details
- Publication Number: 55
- Year: 2005
- Journal: Inorg. Chem.
F. Ferrante, L. Gagliardi, B.E. Bursten, and A.P. Sattelberger, Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M−M Bond Length and the δ → δ* Transition Energy, Inorg. Chem., 2005, 44, 8476–8480. DOI: 10.1021/ic050406i


The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study
Publication Details
- Publication Number: 54
- Year: 2005
- Journal: J. Phys. Org. Chem.



The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
Publication Details
- Publication Number: 53
- Year: 2005
- Journal: J. Am. Chem. Soc.


A very short uranium–uranium bond: The predicted metastable U22+
Publication Details
- Publication Number: 52
- Year: 2005
- Journal: Phys. Chem. Chem. Phys.



A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms
Publication Details
- Publication Number: 51
- Year: 2005
- Journal: J. Chem. Phys.