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 473 Results
Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods
Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt
Publication Details
- Publication Number: 172
- Year: 2014
- Journal: J. Am. Chem. Soc.
S. J. Tereniak, R. K. Carlson, L. J. Clouston, V. G. Young, Jr., E. Bill, R. Maurice, Y.-S.Cheng, H. J. Kime L. Gagliardi, and C. C. Lu, Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt, J. Am. Chem. Soc., 2014, 136, 1842–1855. DOI: 10.1021/ja409016w
Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4
Publication Details
- Publication Number: 171
- Year: 2014
- Journal: J. Am. Chem. Soc.
K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4, J. Am. Chem. Soc., 2014, 136, 698–704. DOI: 10.1021/ja4102979
Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods
Publication Details
- Publication Number: 170
- Year: 2013
- Journal: J. Chem. Theory Comput.
M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim, and L. Gagliardi, Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods, J. Chem. Theory Comput., 2013, 9, 5277–5285. DOI: 10.1021/ct400856g
Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes
Publication Details
- Publication Number: 169
- Year: 2013
- Journal: ChemCatChem
Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η5-C5Me3H(CH2)-κC]2– Tuck-over Ligands in a Tetrathorium Octahydride Complex
Publication Details
- Publication Number: 168
- Year: 2013
- Journal: Organometallics
N. A. Siladke, C. L. Webster, J. R. Walensky, M. K. Takase, J. W. Ziller, D. J. Grant, L. Gagliardi, and W J. Evans, Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η5-C5Me3H(CH2)-κC]2– Tuck-over Ligands in a Tetrathorium Octahydride Complex, Organometallics, 2013, 32, 6522–6531. DOI: 10.1021/om4008482
Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium
Publication Details
- Publication Number: 167
- Year: 2013
- Journal: Inorg. Chem.
C. C. L. Pereira, R. Maurice, A. F. Lucena, S. Hu, A. P. Gonçalves, J. Marçalo, J. K. Gibson, L. Andrews, and L. Gagliardi, Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium, Inorg. Chem., 2013, 52, 10968–10975. DOI: 10.1021/ic401058b
Systematic Variation of Metal–Metal Bond Order in Metal–Chromium Complexes
Publication Details
- Publication Number: 166
- Year: 2013
- Journal: J. Am. Chem. Soc.
Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1–5 and NU(NN)1–6 Complexes in Solid Argon
Publication Details
- Publication Number: 165
- Year: 2013
- Journal: Inorg. Chem.
Mixed-Valent Dicobalt and Iron–Cobalt Complexes with High-Spin Configurations and Short Metal–Metal Bonds
Publication Details
- Publication Number: 164
- Year: 2013
- Journal: Inorg. Chem.
Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)
Publication Details
- Publication Number: 163
- Year: 2013
- Journal: Inorg. Chem.
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
Publication Details
- Publication Number: 162
- Year: 2013
- Journal: J. Chem. Theory Comput.
Dinitrogen Activation at Iron and Cobalt Metallalumatranes
Publication Details
- Publication Number: 161
- Year: 2013
- Journal: Eur. J. Inorg. Chem.
The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations
Publication Details
- Publication Number: 160
- Year: 2013
- Journal: Chem. - Eur. J.
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+
Publication Details
- Publication Number: 159
- Year: 2013
- Journal: J. Chem. Theory Comput.
Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2
Publication Details
- Publication Number: 158
- Year: 2013
- Journal: Struct. Chem.
The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework
Publication Details
- Publication Number: 157
- Year: 2013
- Journal: J. Am. Chem. Soc.
A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure
Publication Details
- Publication Number: 156
- Year: 2013
- Journal: Inorg. Chem.
E. Johnstone, D. Grant, F. Poineau, L. Fox, P. Forster, L. Ma, L. Gagliardi, K. Czerwinski, and A. Sattelberger, A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure, Inorg. Chem., 2013, 52, 5660–5662. DOI: 10.1021/ic400967k
Multiple Metal–Metal Bonds in Iron–Chromium Complexes
Publication Details
- Publication Number: 155
- Year: 2013
- Journal: Angew. Chem., Int. Ed.
Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes
Publication Details
- Publication Number: 154
- Year: 2013
- Journal: Organometallics
Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions
Publication Details
- Publication Number: 153
- Year: 2013
- Journal: Chem. - Eur. J.
Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation
Publication Details
- Publication Number: 152
- Year: 2013
- Journal: Int. J. Mass Spectrom.
A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi, R. Spezia, M.-P. Gaigeot, and R. Brennetot, Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation, Int. J. Mass Spectrom., 2013, 334, 27–37. DOI: 10.1016/j.ijms.2012.10.005
Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study
Publication Details
- Publication Number: 151
- Year: 2012
- Journal: J. Phys. Chem. C
Ab initio carbon capture in open-site metal–organic frameworks
Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals)
Publication Details
- Publication Number: 149
- Year: 2012
- Journal: J. Org. Chem.
Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate
Publication Details
- Publication Number: 148
- Year: 2012
- Journal: Inorg. Chem.
Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short Fe⏤Fe Multiple Bond
Publication Details
- Publication Number: 147
- Year: 2012
- Journal: Angew. Chem., Int. Ed.
L. Fohlmeister, S. Liu, C. Schulten, B. Moubaraki, A. Stasch, J. D. Cashion, K. S. Murray, L. Gagliardi, and C. Jones, Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short Fe⏤Fe Multiple Bond, Angew. Chem., Int. Ed., 2012, 51, 8294–8298. DOI: 10.1002/anie.201203711
Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+
Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters
Publication Details
- Publication Number: 145
- Year: 2012
- Journal: Inorg. Chem.
Differentiating between Trivalent Lanthanides and Actinides
Publication Details
- Publication Number: 144
- Year: 2012
- Journal: J. Am. Chem. Soc.
Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium
Publication Details
- Publication Number: 143
- Year: 2012
- Journal: Inorg. Chem.
Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
Publication Details
- Publication Number: 142
- Year: 2012
- Journal: J. Phys. Chem. B
Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst
Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study
Publication Details
- Publication Number: 140
- Year: 2012
- Journal: Inorg. Chem.
D. J. Grant, T. J. Stewart, R. Bau, K. A. Miller, S. A. Mason, M. Gutmann, G. J McIntyred, L. Gagliardi, and W. J. Evans, Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study, Inorg. Chem., 2012, 51, 3613–3624. DOI: 10.1021/ic202503h
Multi-configurational Quantum Chemistry Studies of the Tc2X8n– (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3−)
Publication Details
- Publication Number: 139
- Year: 2012
- Journal: Dalton Trans.
F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski, Multi-configurational Quantum Chemistry Studies of the Tc2X8n– (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3−), Dalton Trans., 2012, 41, 2869–2872. DOI: 10.1039/C2DT11952H
Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands
Publication Details
- Publication Number: 138
- Year: 2012
- Journal: Inorg. Chem.
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
Publication Details
- Publication Number: 137
- Year: 2012
- Journal: Chem. - Eur. J.
G. Li Manni, A. Dzubak, A. Mulla, D. W. Brogden, J. F. Berry, and L. Gagliardi, 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, Chem. – Eur. J., 2012, 18, 1737–1749. DOI: 10.1002/chem.201103096
A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond
Publication Details
- Publication Number: 136
- Year: 2012
- Journal: Inorg. Chem.
Metal–Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron
Publication Details
- Publication Number: 135
- Year: 2011
- Journal: J. Am. Chem. Soc.
Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes
Publication Details
- Publication Number: 134
- Year: 2011
- Journal: Phys. Chem. Chem. Phys.
Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and its Photoisomerization Mechanism
Publication Details
- Publication Number: 133
- Year: 2011
- Journal: Inorg. Chem.
N. Planas, L. Vigara, C. Cady, P. Miró, P. Huang, L. Hammarström, S. Styring, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet, Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and its Photoisomerization Mechanism, Inorg. Chem., 2011, 50, 11134–11142. DOI: 10.1021/ic201686c
The Study of Actinide Chemistry with Multiconfigurational Quantum Chemical Methods
Publication Details
- Publication Number: 132
- Year: 2011
- Journal: Inorg. Chem.
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.
The Generalized Active Space Concept in Multiconfigurational Self-Consistent Field Methods
Publication Details
- Publication Number: 130
- Year: 2011
- Journal: J. Chem. Phys.
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.
On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds
Publication Details
- Publication Number: 128
- Year: 2011
- Journal: Chem. - Eur. J.
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.
How Accurate are Electronic Structure Methods for Actinoid Chemistry?
Publication Details
- Publication Number: 126
- Year: 2011
- Journal: Theor. Chem. Acc.
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.
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