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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Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory
Publication Details
- Publication Number: 181
- Year: 2014
- Journal: Inorg. Chem.
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Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites
D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites, Nat. Chem., 2014, 6, 590–595. DOI: 10.1038/nchem.1956
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Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems
Publication Details
- Publication Number: 179
- Year: 2014
- Journal: Phys. Chem. Chem. Phys.
W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. K. Ronson, J. R. Nitschke, L. Gagliardi, and C. J. Cramer, Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems, Phys. Chem. Chem. Phys., 2014, 16, 10620–10628. DOI: 10.1039/C4CP01478B
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CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
Publication Details
- Publication Number: 178
- Year: 2014
- Journal: J. Phys. Chem. C
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Quantum Chemical Characterization of Water Oxidation Catalysts
Publication Details
- Publication Number: 177
- Year: 2014
- Journal: Mol. Water Oxid. Catal.
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Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
Publication Details
- Publication Number: 176
- Year: 2014
- Journal: J. Chem. Theory Comput.
L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks, J. Chem. Theory Comput., 2014, 10, 1477–1488. DOI: 10.1021/ct500094w
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Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis
Publication Details
- Publication Number: 175
- Year: 2014
- Journal: Phys. Chem. Chem. Phys.
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Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures
Publication Details
- Publication Number: 174
- Year: 2014
- Journal: J. Am. Chem. Soc.
W. Meng, A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures, J. Am. Chem. Soc., 2014, 136, 3972–3980. DOI: 10.1021/ja412964r
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Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods
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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
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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
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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
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Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes
Publication Details
- Publication Number: 169
- Year: 2013
- Journal: ChemCatChem
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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
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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
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Systematic Variation of Metal–Metal Bond Order in Metal–Chromium Complexes
Publication Details
- Publication Number: 166
- Year: 2013
- Journal: J. Am. Chem. Soc.
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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.
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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.
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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.
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SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
Publication Details
- Publication Number: 162
- Year: 2013
- Journal: J. Chem. Theory Comput.
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Dinitrogen Activation at Iron and Cobalt Metallalumatranes
Publication Details
- Publication Number: 161
- Year: 2013
- Journal: Eur. J. Inorg. Chem.
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The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations
Publication Details
- Publication Number: 160
- Year: 2013
- Journal: Chem. - Eur. J.
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Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+
Publication Details
- Publication Number: 159
- Year: 2013
- Journal: J. Chem. Theory Comput.
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Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2
Publication Details
- Publication Number: 158
- Year: 2013
- Journal: Struct. Chem.
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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.
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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
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Multiple Metal–Metal Bonds in Iron–Chromium Complexes
Publication Details
- Publication Number: 155
- Year: 2013
- Journal: Angew. Chem., Int. Ed.
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Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes
Publication Details
- Publication Number: 154
- Year: 2013
- Journal: Organometallics
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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.
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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
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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
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Ab initio carbon capture in open-site metal–organic frameworks
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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.
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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.
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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
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Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+
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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.
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Differentiating between Trivalent Lanthanides and Actinides
Publication Details
- Publication Number: 144
- Year: 2012
- Journal: J. Am. Chem. Soc.
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Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium
Publication Details
- Publication Number: 143
- Year: 2012
- Journal: Inorg. Chem.
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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
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Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst
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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
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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
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Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands
Publication Details
- Publication Number: 138
- Year: 2012
- Journal: Inorg. Chem.
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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
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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.
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Metal–Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron
Publication Details
- Publication Number: 135
- Year: 2011
- Journal: J. Am. Chem. Soc.
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Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes
Publication Details
- Publication Number: 134
- Year: 2011
- Journal: Phys. Chem. Chem. Phys.
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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
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The Study of Actinide Chemistry with Multiconfigurational Quantum Chemical Methods
Publication Details
- Publication Number: 132
- Year: 2011
- Journal: Inorg. Chem.