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 498 Results


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


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


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

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

A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition

Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States
Publication Details
- Publication Number: 243
- Year: 2016
- Journal: Inorg. Chem.


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

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.


Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
Publication Details
- Publication Number: 240
- Year: 2016
- Journal: J. Phys. Chem. C

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.

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands
Publication Details
- Publication Number: 238
- Year: 2016
- Journal: Dalton Trans.


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

Selective, Tunable O2 Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks
Publication Details
- Publication Number: 236
- Year: 2016
- Journal: J. Am. Chem. Soc.

Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework
Publication Details
- Publication Number: 235
- Year: 2016
- Journal: Chem. Commun.

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
Publication Details
- Publication Number: 234
- Year: 2016
- Journal: J. Chem. Phys.


Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O
Publication Details
- Publication Number: 233
- Year: 2016
- Journal: Inorg. Chem.

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

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


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

Separated-pair approximation and separated-pair pair-density functional theory


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

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

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.


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


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


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.

Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel
Publication Details
- Publication Number: 222
- Year: 2015
- Journal: Inorg. Chem.

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.

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

Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes
Publication Details
- Publication Number: 219
- Year: 2015
- Journal: Inorg. Chem.

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.

Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation
Publication Details
- Publication Number: 217
- Year: 2015
- Journal: Inorg. Chem.

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

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.


CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks

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


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.


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

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

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.


Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks



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.



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.

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

Catalytic Silylation of Dinitrogen with a Dicobalt Complex
Publication Details
- Publication Number: 204
- Year: 2015
- Journal: J. Am. Chem. Soc.

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

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

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

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.

AMOEBA Force Field Parameterization of the Azabenzenes
Publication Details
- Publication Number: 199
- Year: 2015
- Journal: Theor. Chem. Acc.