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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Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7
Publication Details
- Publication Number: 231
- Year: 2016
- Journal: Inorg. Chem.
S. O. Odoh, J. Shamblin, C. A. Colla, S. Hickam, H. L. Lobeck, R. A. K. Lopez, T. Olds, J. E. S. Szymanowski, G. E. Sigmon, J. Neuefeind, W. H. Casey, M. Lang, L. Gagliardi, and P. C. Burns, Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7, Inorg. Chem., 2016, 55, 3541–3546. DOI: 10.1021/acs.inorgchem.6b00017
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Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting
Publication Details
- Publication Number: 230
- Year: 2016
- Journal: J. Am. Chem. Soc.
C. D. Malonzo, S. M. Shaker, L. Ren, S. D. Prinslow, A. E. Platero-Prats, L. C. Gallington, J. Borycz, A. B. Thompson, T. C. Wang, O. K. Farha, J. T. Hupp, C. C. Lu, K. W. Chapman, J. C. Myers, R. L. Penn, L. Gagliardi, M. Tsapatsis, and A. Stein, Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting, J. Am. Chem. Soc., 2016, 138, 2739–2748. DOI: 10.1021/jacs.5b12688
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Separated-pair approximation and separated-pair pair-density functional theory
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Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework
Publication Details
- Publication Number: 228
- Year: 2016
- Journal: J. Am. Chem. Soc.
Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. B. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework, J. Am. Chem. Soc., 2016, 138, 1977–1982. DOI: 10.1021/jacs.5b12515
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MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table
Publication Details
- Publication Number: 227
- Year: 2016
- Journal: J. Comp. Chem.
F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. F. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. L. Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lindh, MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table, J. Comp. Chem., 2016, 37, 506–541. DOI: 10.1002/jcc.24221
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Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation
Publication Details
- Publication Number: 226
- Year: 2016
- Journal: J. Phys. Chem. Lett.
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Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts
D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts, ACS Catal., 2016, 6, 235–247. DOI: 10.1021/acscatal.5b02243
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Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework
Publication Details
- Publication Number: 224
- Year: 2015
- Journal: J. Am. Chem. Soc.
R. C. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha , Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework, J. Am. Chem. Soc., 2015, 137, 15680–15683. DOI: 10.1021/jacs.5b11350
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Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires
Publication Details
- Publication Number: 223
- Year: 2015
- Journal: J. Am. Chem. Soc.
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Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel
Publication Details
- Publication Number: 222
- Year: 2015
- Journal: Inorg. Chem.
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Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor–Bridge–Acceptor Systems
Publication Details
- Publication Number: 221
- Year: 2015
- Journal: J. Phys. Chem. Lett.
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Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co–O–Co Unit
Publication Details
- Publication Number: 220
- Year: 2015
- Journal: J. Am. Chem. Soc.
J. M. Stauber, E. D. Bloch, K. D. Vogiatzis, S. L. Zheng, R. G. Hadt, D. Hayes, L. X. Chen, L. Gagliardi, D. G. Nocera, and C. C. Cummins, Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co–O–Co Unit, J. Am. Chem. Soc., 2015, 137, 15354–15357. DOI: 10.1021/jacs.5b09827
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Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes
Publication Details
- Publication Number: 219
- Year: 2015
- Journal: Inorg. Chem.
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Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
Publication Details
- Publication Number: 218
- Year: 2015
- Journal: J. Phys. Chem. Lett.
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Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation
Publication Details
- Publication Number: 217
- Year: 2015
- Journal: Inorg. Chem.
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Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?
Publication Details
- Publication Number: 216
- Year: 2015
- Journal: J. Chem. Theory Comput.
R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi, Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?, J. Chem. Theory Comput., 2015, 11, 4093–4101. DOI: 10.1021/acs.inorgchem.5b01163
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Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–
Publication Details
- Publication Number: 215
- Year: 2015
- Journal: J. Chem. Theory Comput.
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CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks
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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
Publication Details
- Publication Number: 213
- Year: 2015
- Journal: J. Chem. Theory Comput.
S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi , Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer, J. Chem. Theory Comput., 2015, 11, 3643–3649. DOI: 10.1021/acs.jctc.5b00456
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Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping
Publication Details
- Publication Number: 212
- Year: 2015
- Journal: Inorg. Chem.
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Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
Publication Details
- Publication Number: 211
- Year: 2015
- Journal: J. Phys. Chem. C
E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann, Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu), J. Phys. Chem. C, 2015, 119, 16058–16071. DOI: 10.1021/acs.jpcc.5b03700
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Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition
Publication Details
- Publication Number: 210
- Year: 2015
- Journal: Chem. Mater.
I. S. Kim, J. Borycz, A. Platero-Plats, S. Tussupbayev, T. Wang, O. Farha, J. Hupp, L. Gagliardi, K. Chapman, C. J. Cramer, and A. Martinson, Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition, Chem. Mater. , 2015, 27, 4772–4778. DOI: 10.1021/acs.chemmater.5b01560
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Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
Publication Details
- Publication Number: 209
- Year: 2015
- Journal: J. Chem. Theory Comput.
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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
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Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes
Publication Details
- Publication Number: 207
- Year: 2015
- Journal: J. Am. Chem. Soc.
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Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)
Publication Details
- Publication Number: 206
- Year: 2015
- Journal: J. Am. Chem. Soc.
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Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers
Publication Details
- Publication Number: 205
- Year: 2015
- Journal: Inorg. Chem.
J. Qiu, B. Vlaisavljevich, L. Jouffret, K. Nguyen, J. E. S. Szymanowski, L. Gagliardi, and P. C. Burns, Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers, Inorg. Chem., 2015, 54, 4445–4455. DOI: 10.1021/acs.inorgchem.5b00248
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Catalytic Silylation of Dinitrogen with a Dicobalt Complex
Publication Details
- Publication Number: 204
- Year: 2015
- Journal: J. Am. Chem. Soc.
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Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer
Publication Details
- Publication Number: 203
- Year: 2015
- Journal: J. Am. Chem. Soc.
N. H. Anderson, S. O. Odoh, U. J. Williams, A. J. Lewis, G. L. Wagner, J. L. Pacheco, S. A. Kozimor, L. Gagliardi, E. J. Schelter, and S. C. Bart, Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer, J. Am. Chem. Soc., 2015, 137, 4690–4700. DOI: 10.1021/ja511867a
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Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks
T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocellà, F. Giordano, S. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, L. Kyuho, T. Pascal, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks, Nature, 2015, 519, 303–308. DOI: 10.1038/nature14327
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Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides
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Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
Publication Details
- Publication Number: 200
- Year: 2015
- Journal: J. Chem. Theory Comput.
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AMOEBA Force Field Parameterization of the Azabenzenes
Publication Details
- Publication Number: 199
- Year: 2015
- Journal: Theor. Chem. Acc.
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Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel
Publication Details
- Publication Number: 198
- Year: 2015
- Journal: Inorg. Chim. Acta.
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UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity
Publication Details
- Publication Number: 197
- Year: 2014
- Journal: J. Am. Chem. Soc.
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Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations
Publication Details
- Publication Number: 196
- Year: 2014
- Journal: J. Chem. Phys.
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Preferential Location of Germanium in the UTL and IPC-2a Zeolites
Publication Details
- Publication Number: 195
- Year: 2014
- Journal: J. Phys. Chem. C
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Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires
Publication Details
- Publication Number: 194
- Year: 2014
- Journal: J. Phys. Chem. C
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Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000
Publication Details
- Publication Number: 193
- Year: 2014
- Journal: J. Phys. Chem. Lett.
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Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure during Guest Binding
Publication Details
- Publication Number: 192
- Year: 2014
- Journal: J. Am. Chem. Soc.
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Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application
Publication Details
- Publication Number: 191
- Year: 2014
- Journal: J. Phys. Chem. C
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Harnessing redox activity for the formation of uranium tris(imido) compounds
N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart, Harnessing redox activity for the formation of uranium tris(imido) compounds, Nat. Chem., 2014, 6, 919–926. DOI: 10.1038/nchem.2009
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Diabatization Based on the Dipole and Quadrupole: The DQ Method
Publication Details
- Publication Number: 189
- Year: 2014
- Journal: J. Chem. Phys.
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A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds
Publication Details
- Publication Number: 188
- Year: 2014
- Journal: J. Am. Chem. Soc.
J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliardi, and C. Jones, A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds, J. Am. Chem. Soc., 2014, 136, 5283–5286. DOI: 10.1021/ja5021348
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Oxidative Stretching of Metal–Metal Bonds to Their Limits
Publication Details
- Publication Number: 187
- Year: 2014
- Journal: Inorg. Chem.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
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Unusual structure, bonding and properties in a californium borate
M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt, Unusual structure, bonding and properties in a californium borate, Nat. Chem., 2014, 6, 387–392. DOI: 10.1038/nchem.1896
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Multi-Configuration Pair-Density Functional Theory
Publication Details
- Publication Number: 185
- Year: 2014
- Journal: J. Chem. Theory Comput.
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Are Zr6-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse
Publication Details
- Publication Number: 184
- Year: 2014
- Journal: Chem. Commun.
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Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations
Publication Details
- Publication Number: 183
- Year: 2014
- Journal: J. Am. Chem. Soc.
E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 2014, 136, 10752–10761. DOI: 10.1021/ja505318p
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Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen
Publication Details
- Publication Number: 182
- Year: 2014
- Journal: J. Phys. Chem. A