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
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst
Publication Details
- Publication Number: 431
- Year: 2022
- Journal: Angew. Chem. Int. Ed.
J. T. Moore, M. J. Dorantes, Z. Pengmei, T. M. Schwartz, J. Schaffner, S. L. Apps, C. A. Gaggioli, U. Das, L. Gagliardi, D. A. Blank, C. C. Lu, Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst, Angew. Chem. Int. Ed., 2022, 61, e202205575. DOI: 10.1002/anie.202205575
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
![Machine Learning Machine Learning](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Machine_Learning_teal.png)
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Publication Details
- Publication Number: 430
- Year: 2022
- Journal: J. Chem. Theory Comput.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks
Publication Details
- Publication Number: 429
- Year: 2022
- Journal: Chem. Mater.
A. M. Hastings, M. Fairley, M. C. Wasson, D. Campisi, A. Sarkar, Z. C. Emory, K. Brunson, D. B. Fast, T. Islamoglu, M. Nyman, P. C. Burns, L. Gagliardi, O. K. Farha, A. E. Hixon, and J. A. LaVerne, Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks, Chem. Mater., 2022, 34, 8403–8417. DOI: 10.1021/acs.chemmater.2c02170
![Molecular Qubits and Magnets Molecular Qubits and Magnets](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Molecular_Qubits_and_Magnets_teal.png)
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis
Publication Details
- Publication Number: 427
- Year: 2022
- Journal: J. Am. Chem. Soc.
Z. H. Syed, M. R. Mian, R. Patel, H. Xie, Z. Pengmei, Z. Chen, F. A. Son, T. A. Goetjen, A. Chapovetsky, K. M. Fahy, F. Sha, X.Wang, S. Alayoglu, D. M. Kaphan, K. W. Chapman, M. Neurock, L. Gagliardi, M.Delferro, and O. K. Farha, Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis, J. Am. Chem. Soc., 2022, 144, 16883–16897. DOI: 10.1021/jacs.2c05290
![Molecular Qubits and Magnets Molecular Qubits and Magnets](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Molecular_Qubits_and_Magnets_teal.png)
Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates
Publication Details
- Publication Number: 426
- Year: 2022
- Journal: J. Phys. Chem. A
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Publication Details
- Publication Number: 425
- Year: 2022
- Journal: Phys. Chem. Chem. Phys.
A. M. Teale, T. Helgaker, A. Savin, C. Adano, B. Aradi, A. V. Arbuznikov, P. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cances, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. Koster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. P. Levy, M. Lewin, S. B. Liu, P.-F. Loos, N.T Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. Xu and W. Yang, DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science, Phys. Chem. Chem. Phys., 2022, 24, 28700-28781. DOI: 10.1039/D2CP02827A
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
![Classical Simulations Classical Simulations](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Classical_Simulations_teal.png)
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
![Machine Learning Machine Learning](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Machine_Learning_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
![Molecular Qubits and Magnets Molecular Qubits and Magnets](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Molecular_Qubits_and_Magnets_teal.png)
![Quantum Computing Quantum Computing](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Quantum_Computing_teal.png)
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Six Months as Editor-in-Chief of JCTC: A Reflection
Publication Details
- Publication Number: 424
- Year: 2022
- Journal: J. Chem. Theory Comput.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface
Publication Details
- Publication Number: 423
- Year: 2022
- Journal: J. Phys. Chem. Lett.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Photocatalytic Biocidal Coatings Featuring Zr6Ti4-Based Metal–Organic Frameworks
Publication Details
- Publication Number: 422
- Year: 2022
- Journal: J. Am. Chem. Soc.
X. Wang, K. Ma, T. Goh, M. R. Mian, H. Xie, H. Mao, J. Duan, K. O. Kirlikovali, A. E. B. S. Stone, D. Ray, M. R. Wasielewski, L. Gagliardi, and O. K. Farha, Photocatalytic Biocidal Coatings Featuring Zr6Ti4-Based Metal–Organic Frameworks, J. Am. Chem. Soc., 2022, 144, 12192–12201. DOI: 10.1021/jacs.2c03060
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture
Publication Details
- Publication Number: 421
- Year: 2022
- Journal: Inorg. Chem.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Metal-organic framework supported single-site nickel catalysts for butene dimerization
J. Zheng, L. Löbbert, S. Chheda, N. Khetrapal, J. Schmid, C.A. Gaggioli, B. Yeh, R. Bermejo-Deval, R.K. Motkuri, M. Balasubramanian, J.L Fulton, O. Y. Gutiérreza, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher, Metal-organic framework supported single-site nickel catalysts for butene dimerization, J. Catal., 2022, 413, 176-183. DOI: 10.1016/j.jcat.2022.06.019
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Electronic Structure of Strongly Correlated Systems: Recent Developments in Multiconfiguration Pair-Density Functional Theory and Multiconfiguration Nonclassical-Energy Functional Theory
C. Zhou, M. Hermes, D. Wu, J. J. Bao, R. Pandharkar, D. R. King, D. Zhang, T. Scott, A. Lykhin, L. Gagliardi, and D. G. Truhlar, Electronic Structure of Strongly Correlated Systems: Recent Developments in Multiconfiguration Pair-Density Functional Theory and Multiconfiguration Nonclassical-Energy Functional Theory, Chem. Sci., 2022, 13, 7685-7706 . DOI: 10.1039/D2SC01022D
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings
Publication Details
- Publication Number: 418
- Year: 2022
- Journal: J. Phys. Chem. A
G. D. Stroscio, C. Zhou, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings, J. Phys. Chem. A, 2022, 126, 3957–3963. DOI: 10.1021/acs.jpca.2c02347
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 417
- Year: 2022
- Journal: J. Chem. Theory Comput.
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
One-electron Bonds in Copper-Aluminum and Copper-Gallium Complexes
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
![Molecular Qubits and Magnets Molecular Qubits and Magnets](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Molecular_Qubits_and_Magnets_teal.png)
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 415
- Year: 2022
- Journal: J. Chem. Theory Comput.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Multireference Methods are Realistic and Useful Tools for Modeling Catalysis
Publication Details
- Publication Number: 414
- Year: 2022
- Journal: Isr. J. Chem.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 412
- Year: 2022
- Journal: J. Chem. Theory Comput.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study
Publication Details
- Publication Number: 411
- Year: 2022
- Journal: Inorg. Chem.
M. G. Ferrier, C. A. Valdez, S. K. Singh, S. Hok, D. Ray, L. Gagliardi, and J. D. Despotopulos, Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study, Inorg. Chem., 2022, 161, 807–817. DOI: 110.1021/acs.inorgchem.1c01869
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Discovery of spontaneous de-interpenetration through charged point-point repulsions
S. L. Hanna, S. Chheda, R. Anderson, D. Ray, C. D. Malliakas, J. G. Knapp, K. Otake, P. Li, P. Li, X. Wang, M. C. Wasson, K. Zosel, A. M. Evans, L. Robison, T. Islamoglu, X. Zhang, W. R. Dichtel, J. F. Stoddart, D. A. Gomez-Gualdron, L. Gagliardi, and O. K. Farha, Discovery of spontaneous de-interpenetration through charged point-point repulsions, Chem, 2022, 8, 3-4. DOI: 10.1016/j.chempr.2021.10.027
![Electronic Structure - Modeling Properties Electronic Structure - Modeling Properties](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Modeling_Properties_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Electron transitions in a Ce(III)-catecholate metal–organic framework
Publication Details
- Publication Number: 409
- Year: 2022
- Journal: Chem. Comm.
![Quantum Computing Quantum Computing](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Quantum_Computing_teal.png)
Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation
Publication Details
- Publication Number: 408
- Year: 2021
- Journal: J. Chem. Phys.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts
Publication Details
- Publication Number: 407
- Year: 2021
- Journal: J. Am. Chem. Soc.
B.Yeh, S. P. Vicchio, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez, J. A. Lercher, C. C. Lu, M. Neurock, R. B. Getman, L. Gagliardi, and A. Bhan, Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts, J. Am. Chem. Soc., 2021, 143, 20274–20280. DOI: 10.1021/jacs.1c09320
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation
Publication Details
- Publication Number: 406
- Year: 2021
- Journal: Chem. Mater.
M.Fairley, S. E. Gilson, S. L. Hanna, A. Mishra, J. G. Knapp, K. B. Idrees, S. Chheda, H. Traustason, T. Islamoglu, P. C. Burns, L. Gagliardi, O. K. Farha, and J. A. LaVerne, Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation, Chem. Mater., 2021, 33, 9285–9294. DOI: 10.1021/acs.chemmater.1c02999
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 405
- Year: 2021
- Journal: J. Chem. Theory Comput.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
![Machine Learning Machine Learning](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Machine_Learning_teal.png)
Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons
Publication Details
- Publication Number: 404
- Year: 2021
- Journal: J. Chem. Theory Comput.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory
Publication Details
- Publication Number: 403
- Year: 2021
- Journal: J. Phys. Chem. Lett.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Metal–Metal Bonding in Actinide Dimers: U2 and U2–
Publication Details
- Publication Number: 401
- Year: 2021
- Journal: J. Am. Chem. Soc.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Using Redox-Active Ligands to Generate Actinide Ligand Radical Species
Publication Details
- Publication Number: 400
- Year: 2021
- Journal: Inorg. Chem.
S. S. Galley, S. A. Pattenaude, D. Ray, C. A. Gaggioli, M. A. Whitefoot, Y. Qiao, R. F. Higgins, W. L. Nelson, R. Baumbach, J. M. Sperling, M. Zeller, T. S. Collins, E. J. Schelter, L. Gagliardi, T. E. Albrecht-Schönzart, and S. C. Bart, Using Redox-Active Ligands to Generate Actinide Ligand Radical Species, Inorg. Chem., 2021, 60, 15242–15252. DOI: 10.1021/acs.inorgchem.1c01766
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Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4/
Publication Details
- Publication Number: 399
- Year: 2021
- Journal: J. Phys. Chem. C
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Machine-Learned Energy Functionals for Multiconfigurational Wave Functions
Publication Details
- Publication Number: 398
- Year: 2021
- Journal: J. Phys. Chem. Lett.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study
Publication Details
- Publication Number: 397
- Year: 2021
- Journal: Inorg. Chem.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
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Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes
Publication Details
- Publication Number: 396
- Year: 2021
- Journal: J. Am. Chem. Soc.
M. C. Simons, S. D. Prinslow, M.Babucci, A. S. Hoffman, J.Hong, J. G. Vitillo, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes, J. Am. Chem. Soc., 2021, 143, 12165–12174. DOI: 10.1021/jacs.1c04766
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 395
- Year: 2021
- Journal: J. Chem. Theory Comput.
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Cu[Ni(2,3-pyrazinedithiolate)2] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution
Publication Details
- Publication Number: 394
- Year: 2021
- Journal: ACS Appl. Mater. Interfaces
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Modeling Metal Influence on the Gate Opening in ZIF-8 Materials
Publication Details
- Publication Number: 393
- Year: 2021
- Journal: Chem. Mater.
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Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks
Publication Details
- Publication Number: 392
- Year: 2021
- Journal: J. Phys. Chem. B
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Localized Active Space Pair-Density Functional Theory
Publication Details
- Publication Number: 391
- Year: 2021
- Journal: J. Chem. Theory Comput.
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A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation
Publication Details
- Publication Number: 390
- Year: 2021
- Journal: J. Chem. Theory Comput.
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Role of Triplet States in the Photodynamics of Aniline
Publication Details
- Publication Number: 389
- Year: 2021
- Journal: J. Am. Chem. Soc.
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Multiconfiguration Density-Coherence Functional Theory
Publication Details
- Publication Number: 388
- Year: 2021
- Journal: J. Chem. Theory Comput.
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Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery
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Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings
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Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 385
- Year: 2021
- Journal: Annu. Rev. Phys. Chem.
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Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes
Publication Details
- Publication Number: 384
- Year: 2021
- Journal: Chem. Mater.
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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
Publication Details
- Publication Number: 383
- Year: 2021
- Journal: J. Chem. Phys.
T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states, J. Chem. Phys., 2021, 154, 074108. DOI: 10.1063/5.0039258
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