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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Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe
Publication Details
- Publication Number: 281
- Year: 2017
- Journal: J. Phys. Chem. A
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Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
Publication Details
- Publication Number: 280
- Year: 2017
- Journal: Phys. Chem. Chem. Phys.
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Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error
Publication Details
- Publication Number: 279
- Year: 2017
- Journal: J. Phys. Chem. Lett.
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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
Publication Details
- Publication Number: 278
- Year: 2017
- Journal: J. Chem. Phys.
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Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data
Publication Details
- Publication Number: 277
- Year: 2017
- Journal: J. Chem. Phys.
S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi, Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data, J. Chem. Phys., 2017, 147, 164120. DOI: 10.1063/1.4998256
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Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation
Publication Details
- Publication Number: 276
- Year: 2017
- Journal: J. Phys. Chem. C
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A Bimetallic Nickel–Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride
Publication Details
- Publication Number: 275
- Year: 2017
- Journal: J. Am. Chem. Soc.
R. C. Cammarota, M. V. Vollmer, J. Xie, J. Ye, J. C. Linehan, S. A. Burgess, A. M. Appel, L. Gagliardi, and C. C. Lu, A Bimetallic Nickel–Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride, J. Am. Chem. Soc., 2017, 139, 14244–14250. DOI: 10.1021/jacs.7b07911
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Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization
Publication Details
- Publication Number: 274
- Year: 2017
- Journal: ACS Appl. Mater. Interfaces
V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B.C. Gates, and L. Gagliardi, Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization, ACS Appl. Mater. Interfaces, 2017, 9, 33511–33520. DOI: 10.1021/acsami.7b03858
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Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization
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Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
Publication Details
- Publication Number: 272
- Year: 2017
- Journal: J. Chem. Theory Comput.
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Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions
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Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium
Publication Details
- Publication Number: 270
- Year: 2017
- Journal: Faraday Discuss.
D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates, and L. Gagliardi, Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium, Faraday Discuss., 2017, 201, 195–206. DOI: 10.1039/C7FD00031F
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Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation
Publication Details
- Publication Number: 269
- Year: 2017
- Journal: Inorg. Chem.
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Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires
Publication Details
- Publication Number: 268
- Year: 2017
- Journal: J. Am. Chem. Soc.
A. E. Platero-Prats, A. B. League, V. Bernales, J. Ye, L. C. Gallington, A. Vjunov, N. M. Schweitzer, Z. Li, J. Zheng, B.L. Mehdi, A.J. Stevens, A. Dohnalkova, M. Balasubramanian, O.K. Farha, J. T. Hupp, N. D. Browning, J. L. Fulton, D. M. Camaioni, J. A. Lercher, D. G. Truhlar, L. Gagliardi, C. J. Cramer, and K. W. Chapman, Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires, J. Am. Chem. Soc., 2017, 139, 10410–10418. DOI: 10.1021/jacs.7b04997
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Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework
Publication Details
- Publication Number: 267
- Year: 2017
- Journal: J. Am. Chem. Soc.
T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D.R. Pahls, J.L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B.L. Mehdi, N.D. Browning, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher, Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework, J. Am. Chem. Soc., 2017, 139, 10294–10301. DOI: 10.1021/jacs.7b02936
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On-Top Pair Density as a Measure of Left–Right Correlation in Bond Breaking
Publication Details
- Publication Number: 266
- Year: 2017
- Journal: J. Phys. Chem. A
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Introduction: Carbon Capture and Separation
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Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks
Publication Details
- Publication Number: 264
- Year: 2017
- Journal: J. Phys. Chem. C
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Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation
Publication Details
- Publication Number: 263
- Year: 2017
- Journal: J. Phys. Chem. C
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Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
Publication Details
- Publication Number: 262
- Year: 2017
- Journal: J. Phys. Chem. Lett.
L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini, Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost, J. Phys. Chem. Lett., 2017, 8, 2026–2030. DOI: 10.1021/acs.jpclett.7b00570
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Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems
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Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
Publication Details
- Publication Number: 260
- Year: 2017
- Journal: J. Phys. Chem. A
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Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid
Publication Details
- Publication Number: 259
- Year: 2017
- Journal: Chem. Mater.
M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A.E. Platero-Prats, I.S. Kim, J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid, Chem. Mater., 2017, 29, 1058–1068. DOI: 10.1021/acs.chemmater.6b03880
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Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs
Publication Details
- Publication Number: 258
- Year: 2017
- Journal: J. Chem. Theory Comput.
J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs, J. Chem. Theory Comput., 2017, 13, 616–626. DOI: 10.1021/acs.jctc.6b01102
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Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes
Publication Details
- Publication Number: 257
- Year: 2017
- Journal: Inorg. Chem.
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Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer
Publication Details
- Publication Number: 256
- Year: 2017
- Journal: Inorg. Chem.
K. M. Peruski, V. Bernales, M. Dembowski, H. L. Lobeck, K. L. Pellegrini, G. E. Sigmon, S. Hickam, C. M. Wallace, J. E. S. Szymanowski, E. Balboni, L. Gagliardi, and P. C. Burns, Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer, Inorg. Chem., 2017, 56, 1333–1339. DOI: 10.1021/acs.inorgchem.6b02435
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Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives
Publication Details
- Publication Number: 255
- Year: 2017
- Journal: Cryst. Growth Des.
W. A. Ogden, S. Ghosh, M. J. Bruzek, K. A. McGarry, L. Balhorn, V. Young Jr., L. J. Purvis, S. E. Wegwerth, Z. Zhang, N. A. Serratore, C. J. Cramer, L. Gagliardi, and C. J. Douglas, Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives, Cryst. Growth Des., 2017, 17, 643–658. DOI: 10.1021/acs.cgd.6b01497
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Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature
Publication Details
- Publication Number: 254
- Year: 2017
- Journal: ACS Cent. Sci.
Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A.E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature, ACS Cent. Sci., 2017, 3, 31–38. DOI: 10.1021/acscentsci.6b00290
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Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene
Publication Details
- Publication Number: 253
- Year: 2017
- Journal: J. Chem. Phys.
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Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
Publication Details
- Publication Number: 252
- Year: 2017
- Journal: Acc. Chem. Res.
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What Is the Preferred Conformation of Phosphatidylserine–Copper(II) Complexes? A Combined Theoretical and Experimental Investigation
Publication Details
- Publication Number: 251
- Year: 2016
- Journal: J. Phys. Chem. B
K. Kusler, S. O. Odoh, A. Silakov, M. F. Poyton, S. Pullanchery, P. S. Cremer, and L. Gagliardi, What Is the Preferred Conformation of Phosphatidylserine–Copper(II) Complexes? A Combined Theoretical and Experimental Investigation, J. Phys. Chem. B, 2016, 120, 12883–12889. DOI: 10.1021/acs.jpcb.6b10675
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Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst
Publication Details
- Publication Number: 250
- Year: 2016
- Journal: J. Am. Chem. Soc.
C. Gimbert-Suriñach, D. Moonshiram, L. Francàs, N. Planas, V. Bernales, F. Bozoglian, A. Guda, L. Mognon, I. López, M. A. Hoque, L. Gagliardi, C. J. Cramer, and A. Llobet, Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 2016, 138, 15291–15294. DOI: 10.1021/jacs.6b08532
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Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000
Publication Details
- Publication Number: 249
- Year: 2016
- Journal: J. Am. Chem. Soc.
D. Yang, V. Bernales, T. Islamoglu, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000, J. Am. Chem. Soc., 2016, 138, 15189–15196. DOI: 10.1021/jacs.6b08273
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An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation
Publication Details
- Publication Number: 248
- Year: 2016
- Journal: J. Am. Chem. Soc.
H. Noh, Y. Cui, A. W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation, J. Am. Chem. Soc., 2016, 138, 14720–14726. DOI: 10.1021/jacs.6b08898
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Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation
Publication Details
- Publication Number: 247
- Year: 2016
- Journal: J. Phys. Chem. C
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Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization
Publication Details
- Publication Number: 246
- Year: 2016
- Journal: J. Phys. Chem. C
V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization, J. Phys. Chem. C, 2016, 120, 23576–23583. DOI: 10.1021/acs.jpcc.6b07362
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MOF: Creating an Educational Game on Nanotechnology through Simulation-Driven Optimization
Publication Details
- Publication Number: 245
- Year: 2016
- Journal: MIG '16: Proceedings of the 9th International Conference on Motion in Games
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A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition
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Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States
Publication Details
- Publication Number: 243
- Year: 2016
- Journal: Inorg. Chem.
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Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support
Publication Details
- Publication Number: 242
- Year: 2016
- Journal: Chem. Mater.
A. B. Thompson, D. R. Pahls, V. Bernales, L. C. Gallington, C. D. Malonzo, T. Webber, S.J. Tereniak, T. C. Wang, S. P. Desai, Z. Li, I. S. Kim, L. Gagliardi, R. L. Penn, K. W. Chapman, A. Stein, O. K. Farha, J. T. Hupp, A. B. F. Martinson∥, and C C. Lu, Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support, Chem. Mater., 2016, 28, 6753–6762. DOI: 10.1021/acs.chemmater.6b03244
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Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
Publication Details
- Publication Number: 241
- Year: 2016
- Journal: J. Chem. Theory Comput.
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Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
Publication Details
- Publication Number: 240
- Year: 2016
- Journal: J. Phys. Chem. C
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Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions
Publication Details
- Publication Number: 239
- Year: 2016
- Journal: J. Chem. Theory Comput.
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Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands
Publication Details
- Publication Number: 238
- Year: 2016
- Journal: Dalton Trans.
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CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)
Publication Details
- Publication Number: 237
- Year: 2016
- Journal: J. Phys. Chem. C
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Selective, Tunable O2 Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks
Publication Details
- Publication Number: 236
- Year: 2016
- Journal: J. Am. Chem. Soc.
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Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework
Publication Details
- Publication Number: 235
- Year: 2016
- Journal: Chem. Commun.
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The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
Publication Details
- Publication Number: 234
- Year: 2016
- Journal: J. Chem. Phys.
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Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O
Publication Details
- Publication Number: 233
- Year: 2016
- Journal: Inorg. Chem.
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Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling
D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling, ACS Nano, 2016, 10, 4372–4383. DOI: 10.1021/acsnano.5b08126