Skip to main content

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 478 Results

Actinides

On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds

Publication Details

  • Authors: B. Vlaisavljevich, P. Miró, C. J. Cramer, L. Gagliardi, I. Infante, and S. T. Liddle
  • Publication Number: 128
  • Year: 2011
  • Journal: Chem. - Eur. J.
External Link

B. Vlaisavljevich, P. Miró, C. J. Cramer, L. Gagliardi, I. Infante, and S. T. Liddle, On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds, Chem. – Eur. J., 2011, 17, 8424–8433. DOI: 10.1002/chem.201100774

Actinides

Infrared Spectra and Quantum Chemical Calculations of the Uranium-Carbon Molecules UC, CUC, UCH, and U(CC)2

Publication Details

  • Authors: X. Wang, L. Andrews, D. Ma, L. Gagliardi, A. Gonçalves, C. Pereira, J. Marçalo, C. Godart, and B. Villeroy
  • Publication Number: 127
  • Year: 2011
  • Journal: J. Chem. Phys.
External Link

X. Wang, L. Andrews, D. Ma, L. Gagliardi, A. Gonçalves, C. Pereira, J. Marçalo, C. Godart, and B. Villeroy, Infrared Spectra and Quantum Chemical Calculations of the Uranium-Carbon Molecules UC, CUC, UCH, and U(CC)2, J. Chem. Phys., 2011, 134, 244313. DOI: 10.1063/1.3602325

Actinides

How Accurate are Electronic Structure Methods for Actinoid Chemistry?

Publication Details

  • Authors: B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 126
  • Year: 2011
  • Journal: Theor. Chem. Acc.
External Link

B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, and L. Gagliardi, How Accurate are Electronic Structure Methods for Actinoid Chemistry?, Theor. Chem. Acc., 2011, 129, 657–666. DOI: 10.1007/s00214-011-0913-0

Actinides

Combined Triple and Double Bonds to Uranium: The N≡U═N−H Uranimine Nitride Molecule Prepared in Solid Argon

Publication Details

  • Authors: X. Wang, L. Andrews, B. Vlaisavljevich, and L. Gagliardi
  • Publication Number: 125
  • Year: 2011
  • Journal: Inorg. Chem.
External Link

X. Wang, L. Andrews, B. Vlaisavljevich, and L. Gagliardi, Combined Triple and Double Bonds to Uranium: The N≡U═N−H Uranimine Nitride Molecule Prepared in Solid Argon, Inorg. Chem., 2011, 50, 3826–3831. DOI: 10.1021/ic2003244

Electronic Structure - Modeling Properties

Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization, and Reactivity Studies

Publication Details

  • Authors: C. Jones, C. Schulten, L. Fohlmeister, A. Stasch, K. S. Murray, B. Moubaraki, S. Kohl, M. Z. Ertem, L. Gagliardi, and C. J. Cramer
  • Publication Number: 124
  • Year: 2011
  • Journal: Chem. - Eur. J.
External Link

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

Strong Correlation Treated via Effective Hamiltonians and Perturbation Theory

Publication Details

  • Authors: G. Li Manni, F. Aquilante, and L. Gagliardi
  • Publication Number: 123
  • Year: 2011
  • Journal: J. Chem. Phys.
External Link

G. Li Manni, F. Aquilante, and L. Gagliardi, Strong Correlation Treated via Effective Hamiltonians and Perturbation Theory, J. Chem. Phys., 2011, 134, 034114. DOI: 10.1063/1.3532927

Electronic Structure - Methods

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Publication Details

  • Authors: V. Sauri, L. Serrano-Andres, A.R. Moughal Shahi, S. Vancoillie, K. Pierloot, and L. Gagliardi
  • Publication Number: 122
  • Year: 2011
  • Journal: J. Chem. Theory Comput.
External Link

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

Photochemistry, Spectroscopy, Dynamics

First Emission Studies of Tc2X82− systems (X = Cl, Br)

Publication Details

  • Authors: B. N. Briggs, D. R. McMillin, T. K. Todorova, L. Gagliardi, F., K. R. Czerwinski, and A. P. Sattelberger
  • Publication Number: 121
  • Year: 2010
  • Journal: Dalton Trans.
External Link

B. N. Briggs, D. R. McMillin, T. K. Todorova, L. Gagliardi, F., K. R. Czerwinski, and A. P. Sattelberger, First Emission Studies of Tc2X82− systems (X = Cl, Br), Dalton Trans., 2010, 39, 11322–11324. DOI: 10.1039/C0DT00751J

Actinides Classical Simulations

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

Publication Details

  • Authors: C. Beuchat, R. Spezia, D. Hagberg, and L. Gagliardi
  • Publication Number: 120
  • Year: 2010
  • Journal: J. Phys. Chem. B
External Link

C. Beuchat, R. Spezia, D. Hagberg, and L. Gagliardi, Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study, J. Phys. Chem. B, 2010, 114, 15590–15597. DOI: 10.1021/jp105590h

Actinides

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

Publication Details

  • Authors: I. Infante, L. Andrews, X. Wang, and L. Gagliardi
  • Publication Number: 119
  • Year: 2010
  • Journal: Chem. - Eur. J.
External Link

I. Infante, L. Andrews, X. Wang, and L. Gagliardi, Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case, Chem. – Eur. J., 2010, 16, 12804–12807. DOI: 10.1002/chem.201002549

Actinides

Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations

Publication Details

  • Authors: B. Vlaisavljevich, L. Gagliardi, and P. C. Burns
  • Publication Number: 118
  • Year: 2010
  • Journal: J. Am. Chem. Soc.
External Link

B. Vlaisavljevich, L. Gagliardi, and P. C. Burns, Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations, J. Am. Chem. Soc., 2010, 132, 14503–14508. DOI: 10.1021/ja104964x

Actinides

U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation

Publication Details

  • Authors: B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, and I. Infante
  • Publication Number: 117
  • Year: 2010
  • Journal: Inorg. Chem.
External Link

B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, and I. Infante, U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation, Inorg. Chem., 2010, 49, 9230–9235. DOI: 10.1021/ic100407e

Catalysis

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

Publication Details

  • Authors: X. Sala, M. Z. Ertem, L. Vigara, T. K. Todorova, W. Chen, R. C. Rocha, F. Aquilante, C. J. Cramer, L. Gagliardi, and A. Llobet
  • Publication Number: 116
  • Year: 2010
  • Journal: Angew. Chem., Int. Ed.
External Link

X. Sala, M. Z. Ertem, L. Vigara, T. K. Todorova, W. Chen, R. C. Rocha, F. Aquilante, C. J. Cramer, L. Gagliardi, and A. Llobet, The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited, Angew. Chem., Int. Ed., 2010, 49, 7745–7747. DOI: 10.1002/anie.201002398

Actinides

DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate

Publication Details

  • Authors: T. K. Todorova, L. Gagliardi, J. R. Walensky, K. A. Miller, and W. J. Evans
  • Publication Number: 115
  • Year: 2010
  • Journal: J. Am. Chem. Soc.
External Link

T. K. Todorova, L. Gagliardi, J. R. Walensky, K. A. Miller, and W. J. Evans, DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate, J. Am. Chem. Soc., 2010, 132, 12397–12403. DOI: 10.1021/ja103588w

Electronic Structure - Modeling Properties

Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes

Publication Details

  • Authors: F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski
  • Publication Number: 114
  • Year: 2010
  • Journal: Inorg. Chem.
External Link

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

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

Publication Details

  • Authors: G. La Macchia, G. Li Manni, T. K. Todorova, M. Brynda, F. Aquilante, B.O. Roos, and L. Gagliardi
  • Publication Number: 113
  • Year: 2010
  • Journal: Inorg. Chem.
External Link

G. La Macchia, G. Li Manni, T. K. Todorova, M. Brynda, F. Aquilante, B.O. Roos, and L. Gagliardi, On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds, Inorg. Chem., 2010, 49, 5216–5222. DOI: 10.1021/ic100345b

Actinides

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

Publication Details

  • Authors: I. Infante, A. Kovacs, G. La Macchia, A. R. Moughal Shahi, J. K. Gibson, and L. Gagliardi
  • Publication Number: 112
  • Year: 2010
  • Journal: J. Phys. Chem. A
External Link

I. Infante, A. Kovacs, G. La Macchia, A. R. Moughal Shahi, J. K. Gibson, and L. Gagliardi, Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment, J. Phys. Chem. A, 2010, 114, 6007–6015. DOI: 10.1021/jp1016328

Actinides

Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4]

Publication Details

  • Authors: S. R. Daly, P. M. B. Piccoli, A. J. Schultz, T. K. Todorova, L. Gagliardi, and G. S. Girolami
  • Publication Number: 111
  • Year: 2010
  • Journal: Angew. Chem., Int. Ed.
External Link

S. R. Daly, P. M. B. Piccoli, A. J. Schultz, T. K. Todorova, L. Gagliardi, and G. S. Girolami, Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4], Angew. Chem., Int. Ed., 2010, 49, 3379–3381. DOI: 10.1002/anie.200905797

Electronic Structure - Modeling Properties

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

  • Authors: J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi
  • Publication Number: 110
  • Year: 2010
  • Journal: J. Chem. Phys.
External Link

J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi, Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)], J. Chem. Phys., 2010, 132, 139901. DOI: 10.1063/1.3372793

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

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

  • Authors: T. Nakamura, L. Gagliardi, and M. Abe
  • Publication Number: 109
  • Year: 2010
  • Journal: J. Phys. Org. Chem.
External Link

T. Nakamura, L. Gagliardi, and M. Abe, 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, J. Phys. Org. Chem., 2010, 23, 300–307. DOI: 10.1002/poc.1643

Photochemistry, Spectroscopy, Dynamics

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes

Publication Details

  • Authors: H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi
  • Publication Number: 108
  • Year: 2009
  • Journal: Organometallics
External Link

H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes, Organometallics, 2009, 28, 6871–6879. DOI: 10.1021/om900750t

Electronic Structure - Modeling Properties

Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbon

Publication Details

  • Authors: A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi
  • Publication Number: 107
  • Year: 2009
  • Journal: Phys. Chem. Chem. Phys.
External Link

A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi, Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbon, Phys. Chem. Chem. Phys., 2009, 11, 10964–10972. DOI: 10.1039/B912607D

Electronic Structure - Modeling Properties

Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbons

Publication Details

  • Authors: S. Moughal, C. J. Cramer, and L. Gagliardi
  • Publication Number: 106
  • Year: 2009
  • Journal: Phys. Chem. Chem. Phys.
External Link

S. Moughal, C. J. Cramer, and L. Gagliardi, Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbons, Phys. Chem. Chem. Phys., 2009, 11, 10964–10972. DOI: 10.1039/b912607d

Electronic Structure - Modeling Properties

Understanding, Controlling and Programming Cooperativity in Self-Assembled Polynuclear Complexes in Solution

Publication Details

  • Authors: T. Riis-Johannessen, N. Dalla Favera, T.K. Todorova, S.M. Huber, L. Gagliardi, and C. Piguet
  • Publication Number: 105
  • Year: 2009
  • Journal: Chem. - Eur. J.
External Link

T. Riis-Johannessen, N. Dalla Favera, T.K. Todorova, S.M. Huber, L. Gagliardi, and C. Piguet, Understanding, Controlling and Programming Cooperativity in Self-Assembled Polynuclear Complexes in Solution, Chem. – Eur. J., 2009, 15, 12702–12718. DOI: 10.1002/chem.200900904

Electronic Structure - Modeling Properties

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

  • Authors: X. Wang, L. Andrews, I. Infante, and L. Gagliardi
  • Publication Number: 104
  • Year: 2009
  • Journal: J. Phys. Chem. A
External Link

X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3), J. Phys. Chem. A, 2009, 113, 12566–12572. DOI: 10.1021/jp9043754

Electronic Structure - Modeling Properties

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

  • Authors: S. M. Huber, A. R. Moughal Shahi, F. Aquilante, C. J. Cramer, and L. Gagliardi
  • Publication Number: 103
  • Year: 2009
  • Journal: J. Chem. Theory Comput.
External Link

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

Catalysis Electronic Structure - Modeling Properties

The Ru−Hbpp Water Oxidation Catalyst

Publication Details

  • Authors: F. Bozoglian, S. Romain, M. Ertem, T. Todorova, J. Mola, C. Sens, M. Rodriguez, I. Romero, J. Benet-Buchholz, X. Fontrodona, C. Cramer, L. Gagliardi, and A. Llobet
  • Publication Number: 102
  • Year: 2009
  • Journal: J. Am. Chem. Soc.
External Link

F. Bozoglian, S. Romain, M. Ertem, T. Todorova, J. Mola, C. Sens, M. Rodriguez, I. Romero, J. Benet-Buchholz, X. Fontrodona, C. Cramer, L. Gagliardi, and A. Llobet, The Ru−Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 2009, 131, 15176–15187. DOI: 10.1021/ja9036127

Electronic Structure - Modeling Properties

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes

Publication Details

  • Authors: H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi
  • Publication Number: 101
  • Year: 2009
  • Journal: Organometallics
External Link

H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes, Organometallics, 2009, 28, 5623–5632. DOI: 10.1021/om900498m

Electronic Structure - Modeling Properties

Amidinato– and Guanidinato–Cobalt(I) Complexes: Characterization of Exceptionally Short Co–Co Interactions

Publication Details

  • Authors: 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
  • Publication Number: 100
  • Year: 2009
  • Journal: Angew. Chem., Int. Ed.
External Link

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

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

  • Authors: F. Poineau, L. Gagliardi, P.M. Forster, A.P. Sattelberger, and K.R. Czerwinski
  • Publication Number: 99
  • Year: 2009
  • Journal: Dalton Trans.
External Link

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

Systematic truncation of the virtual space in multiconfigurational perturbation theory

Publication Details

  • Authors: F. Aquilante, T.K. Todorova, L. Gagliardi, T.B. Pedersen, and B.O. Roos
  • Publication Number: 98
  • Year: 2009
  • Journal: J. Chem. Phys.
External Link

F. Aquilante, T.K. Todorova, L. Gagliardi, T.B. Pedersen, and B.O. Roos , Systematic truncation of the virtual space in multiconfigurational perturbation theory, J. Chem. Phys., 2009, 131, 034113. DOI: 10.1063/1.3157463

Catalysis

Generating CuII–Oxyl/CuIII–Oxo Species from CuI–α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity

Publication Details

  • Authors: S.M. Huber, M.Z. Ertem, F. Aquilante, L. Gagliardi, W.B. Tolman, and C.J. Cramer
  • Publication Number: 97
  • Year: 2009
  • Journal: Chem. - Eur. J.
External Link

S.M. Huber, M.Z. Ertem, F. Aquilante, L. Gagliardi, W.B. Tolman, and C.J. Cramer, Generating CuII–Oxyl/CuIII–Oxo Species from CuI–α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity, Chem. – Eur. J., 2009, 15, 4886–4895. DOI: 10.1002/chem.200802338

Electronic Structure - Modeling Properties

The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands

Publication Details

  • Authors: T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke
  • Publication Number: 96
  • Year: 2009
  • Journal: Int. J. Quantum Chem.
External Link

T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke, The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands, Int. J. Quantum Chem., 2009, 109, 2068–2079. DOI: 10.1002/qua.22058

Electronic Structure - Modeling Properties

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

  • Authors: I. Infante, L. Gagliardi, X. Wang, and L. Andrews
  • Publication Number: 95
  • Year: 2009
  • Journal: J. Phys. Chem. A
External Link

I. Infante, L. Gagliardi, X. Wang, and L. Andrews, 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), J. Phys. Chem. A, 2009, 113, 2446–2455. DOI: 10.1021/jp8099658

Electronic Structure - Modeling Properties

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

Publication Details

  • Authors: M. Brynda, L. Gagliardi, and B.O. Roos
  • Publication Number: 94
  • Year: 2009
  • Journal: Chem. Phys. Lett.
External Link

M. Brynda, L. Gagliardi, and B.O. Roos, Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry, Chem. Phys. Lett., 2009, 471, 1–10. DOI: 10.1016/j.cplett.2009.02.006

Electronic Structure - Modeling Properties

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

Publication Details

  • Authors: G. La Macchia, I. Infante, J. Raab, J.K. Gibson, and L. Gagliardi
  • Publication Number: 93
  • Year: 2008
  • Journal: Phys. Chem. Chem. Phys.
External Link

G. La Macchia, I. Infante, J. Raab, J.K. Gibson, and L. Gagliardi, A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2, Phys. Chem. Chem. Phys., 2008, 10, 7278–7283. DOI: 10.1039/B810744K

Electronic Structure - Modeling Properties

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

Publication Details

  • Authors: G. La Macchia, F. Aquilante, V. Veryazov, B.O. Roos, and L. Gagliardi
  • Publication Number: 92
  • Year: 2008
  • Journal: Inorg. Chem.
External Link

G. La Macchia, F. Aquilante, V. Veryazov, B.O. Roos, and L. Gagliardi, Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds, Inorg. Chem., 2008, 47, 11455–11457. DOI: 10.1021/ic801537w

Electronic Structure - Modeling Properties

Helicate Extension as a Route to Molecular Wires

Publication Details

  • Authors: D. Schultz, F. Biaso, A. Rehaman Moughal Shahi, M. Geoffroy, K. Rissanen, L. Gagliardi, C.J. Cramer, and J.R. Nitschke
  • Publication Number: 91
  • Year: 2008
  • Journal: Chem. - Eur. J.
External Link

D. Schultz, F. Biaso, A. Rehaman Moughal Shahi, M. Geoffroy, K. Rissanen, L. Gagliardi, C.J. Cramer, and J.R. Nitschke, Helicate Extension as a Route to Molecular Wires, Chem. – Eur. J., 2008, 14, 7180–7185. DOI: 10.1002/chem.200800503

Electronic Structure - Modeling Properties

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2

Publication Details

  • Authors: T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke
  • Publication Number: 90
  • Year: 2008
  • Journal: J. Phys. Chem. A
External Link

T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke, Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2, J. Phys. Chem. A, 2008, 112, 7825–7830. DOI: 10.1021/jp804578d

Electronic Structure - Modeling Properties

Is Fullerene C60 Large Enough to Host a Multiply Bonded Dimetal?

Publication Details

  • Authors: I. Infante, L. Gagliardi, and G. E. Scuseria
  • Publication Number: 89
  • Year: 2008
  • Journal: J. Am. Chem. Soc.
External Link

I. Infante, L. Gagliardi, and G. E. Scuseria, Is Fullerene C60 Large Enough to Host a Multiply Bonded Dimetal?, J. Am. Chem. Soc., 2008, 130, 7459–7465. DOI: 10.1021/ja800847j

Electronic Structure - Methods

The Restricted Active Space Followed by Second-order Perturbation Theory Method: Theory and Application to the Study of CuO2 and Cu2O2 systems

Publication Details

  • Authors: P.A. Malmqvist, K. Pierloot, A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi
  • Publication Number: 88
  • Year: 2008
  • Journal: J. Chem. Phys.
External Link

P.A. Malmqvist, K. Pierloot, A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi, The Restricted Active Space Followed by Second-order Perturbation Theory Method: Theory and Application to the Study of CuO2 and Cu2O2 systems, J. Chem. Phys., 2008, 128, 204109. DOI: 10.1063/1.2920188

Electronic Structure - Modeling Properties

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

Publication Details

  • Authors: J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi
  • Publication Number: 87
  • Year: 2008
  • Journal: J. Chem. Phys.
External Link

J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi, Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer, J. Chem. Phys., 2008, 128, 194315. DOI: 10.1063/1.2920480

Molecular Qubits and Magnets

A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies

Publication Details

  • Authors: G. Balazs, F.G.N. Cloke, L. Gagliardi, J.C. Green, A. Harrison, P.B. Hitchcock, A. Rehaman Moughal Shahi, and O.T. Summerscales
  • Publication Number: 86
  • Year: 2008
  • Journal: Organometallics
External Link

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

Electronic Structure - Modeling Properties

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

Publication Details

  • Authors: C.J. Cramer, J.R. Gour, A. Kinal, M. Wloch, P. Piecuch, A. Rehaman Moughal Shahi, and L. Gagliardi
  • Publication Number: 85
  • Year: 2008
  • Journal: J. Phys. Chem. A
External Link

C.J. Cramer, J.R. Gour, A. Kinal, M. Wloch, P. Piecuch, A. Rehaman Moughal Shahi, and L. Gagliardi, Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes, J. Phys. Chem. A, 2008, 112, 3754–3767. DOI: 10.1021/jp800627e

Electronic Structure - Modeling Properties

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

  • Authors: G. La Macchia, L. Gagliardi, P.P. Power, and M. Brynda
  • Publication Number: 84
  • Year: 2008
  • Journal: J. Am. Chem. Soc.
External Link

G. La Macchia, L. Gagliardi, P.P. Power, and M. Brynda, 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, J. Am. Chem. Soc., 2008, 130, 5104–5114. DOI: 10.1021/ja0771890

Photochemistry, Spectroscopy, Dynamics

Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1−4) Complexes in Solid Neon and Hydrogen

Publication Details

  • Authors: X. Wang, L. Andrews, and L. Gagliardi
  • Publication Number: 83
  • Year: 2008
  • Journal: J. Phys. Chem. A
External Link

X. Wang, L. Andrews, and L. Gagliardi, Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1−4) Complexes in Solid Neon and Hydrogen, J. Phys. Chem. A, 2008, 112, 1754–1761. DOI: 10.1021/jp710326k

Photochemistry, Spectroscopy, Dynamics

Infrared Spectra of the WH4(H2)4 Complex in Solid Hydrogen

Publication Details

  • Authors: X. Wang, L. Andrews, I. Infante, and L. Gagliardi
  • Publication Number: 82
  • Year: 2008
  • Journal: J. Am. Chem. Soc.
External Link

X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Infrared Spectra of the WH4(H2)4 Complex in Solid Hydrogen, J. Am. Chem. Soc., 2008, 130, 1972–1978. DOI: 10.1021/ja077322o

Electronic Structure - Modeling Properties

Theoretical prediction of linear free energy relationships using proton nucleomers

Publication Details

  • Authors: G. La Macchia, L. Gagliardi, G.S. Carlson, A.N. Jay, E. Davis, and C.J. Cramer
  • Publication Number: 81
  • Year: 2008
  • Journal: J. Phys. Org. Chem.
External Link

G. La Macchia, L. Gagliardi, G.S. Carlson, A.N. Jay, E. Davis, and C.J. Cramer, Theoretical prediction of linear free energy relationships using proton nucleomers, J. Phys. Org. Chem., 2008, 21, 136–145. DOI: 10.1002/poc.1297

Actinides

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

Publication Details

  • Authors: A. Kovacs, R.J.M. Konings, J. Raab, and L. Gagliardi
  • Publication Number: 80
  • Year: 2008
  • Journal: Phys. Chem. Chem. Phys.
External Link

A. Kovacs, R.J.M. Konings, J. Raab, and L. Gagliardi, A theoretical study of AmOn and CmOn (n = 1, 2), Phys. Chem. Chem. Phys., 2008, 10, 1114–1117. DOI: 10.1039/B714853D

Actinides

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes

Publication Details

  • Authors: I. Infante, J. Raab, J.T. Lyon, B. Liang, L. Andrews, and L. Gagliardi
  • Publication Number: 79
  • Year: 2007
  • Journal: J. Phys. Chem. A
External Link

I. Infante, J. Raab, J.T. Lyon, B. Liang, L. Andrews, and L. Gagliardi, Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes, J. Phys. Chem. A, 2007, 111, 11996–12000. DOI: 10.1021/jp076279o