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
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods
Publication Details
- Publication Number: 381
- Year: 2020
- 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)
A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 380
- Year: 2020
- Journal: J. Phys. Chem. Lett.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition
Publication Details
- Publication Number: 379
- Year: 2020
- Journal: J. Am. Chem. Soc.
R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro, Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition, J. Am. Chem. Soc., 2020, 142, 20380–20389. DOI: 10.1021/jacs.0c08641
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Multi-State Pair-Density Functional Theory
Publication Details
- Publication Number: 378
- Year: 2020
- Journal: Faraday Discuss.
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry
Publication Details
- Publication Number: 377
- Year: 2020
- Journal: J. Am. Chem. Soc.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Bioinspired Nickel Complexes Supported by an Iron Metalloligand
Publication Details
- Publication Number: 376
- Year: 2020
- Journal: Inorg. Chem.
![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)
Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling
Publication Details
- Publication Number: 375
- Year: 2020
- Journal: J. Am. Chem. Soc.
P. Sharma, D. G. Truhlar, and L. Gagliardi, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, J. Am. Chem. Soc., 2020, 142, 16644–16650. DOI: 10.1021/jacs.0c06399
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Standard Practices of Reticular Chemistry
Publication Details
- Publication Number: 373
- Year: 2020
- Journal: ACS Cent. Sci.
![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)
Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation
X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha, Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation, ACS Catal., 2020, 10, 8995–9005. DOI: 10.1021/acscatal.0c01844
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Using nature’s blueprint to expand catalysis with Earth-abundant metals
R. M. Bullock, J. G. Chen, L. Gagliardi, P. J. Chirik, O. K. Farha, C. H. Hendon, C. W. Jones, J. A. Keith, J. Klosin, S. D. Minteer, R. H. Morris, A. T. Radosevich, T. B. Rauchfuss, N. A. Strotman, A. Vojvodic, T. R. Ward, J. Y. Yang, and Y. Surendranath, Using nature’s blueprint to expand catalysis with Earth-abundant metals, Science, 2020, 369, eabc3183. DOI: 10.1126/science.abc3183
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
The Variational Localized Active Space Self-Consistent Field Method
Publication Details
- Publication Number: 370
- Year: 2020
- Journal: J. Chem. Theory Comput.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity
Publication Details
- Publication Number: 369
- Year: 2020
- Journal: Chem. Mater.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species
Publication Details
- Publication Number: 368
- Year: 2020
- Journal: Chem. – Eur. J.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Analytic gradients for state-averaged multiconfiguration pair-density functional theory
Publication Details
- Publication Number: 367
- Year: 2020
- Journal: J. Chem. Phys.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Experimental and Quantum Mechanical Characterization of an Oxygen‐Bridged Plutonium(IV) Dimer
Publication Details
- Publication Number: 366
- Year: 2020
- Journal: Chem. – Eur. J.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework
Publication Details
- Publication Number: 365
- Year: 2020
- Journal: Nat. Commun.
J. Oktawiec, H. Z. H. Jiang, J. G. Vitillo, D. A. Reed, L. E. Darago, B. A. Trump, V. Bernales, H. Li, K. A. Colwell, H. Furukawa, C. M. Brown, L. Gagliardi, and J. R. Long, Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework, Nat. Commun., 2020, 11, 3087. DOI: 10.1038/s41467-020-16897-z
![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)
Sulfur Vacancy Clustering and its Impact on Electronic Properties in Pyrite FeS2
Publication Details
- Publication Number: 364
- Year: 2020
- Journal: Chem. Mater.
![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)
Advancement of Actinide Metal–Organic Framework Chemistry via Synthesis of Pu-UiO-66
Publication Details
- Publication Number: 363
- Year: 2020
- Journal: J. Am. Chem. Soc.
![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)
Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu
Publication Details
- Publication Number: 362
- Year: 2020
- Journal: Inorg. Chem.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
NWChem: Past, present, and future
Publication Details
- Publication Number: 361
- Year: 2020
- Journal: J. Chem. Phys.
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison, NWChem: Past, present, and future, J. Chem. Phys., 2020, 152, 184102. DOI: 10.1063/5.0004997
![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)
Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene
Publication Details
- Publication Number: 360
- Year: 2020
- Journal: J. Am. Chem. Soc.
![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)
Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks
Publication Details
- Publication Number: 359
- Year: 2020
- Journal: Chem. Mater.
M. R. Mian, L. R. Redfern, S. M. Pratik, D. Ray, J. Liu, K. B. Idrees, T. Islamoglu, L. Gagliardi, and O. K. Farha, Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks, Chem. Mater., 2020, 32, 3078–3086. DOI: 10.1021/acs.chemmater.0c00059
![Machine Learning Machine Learning](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Machine_Learning_teal.png)
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
Publication Details
- Publication Number: 358
- Year: 2020
- 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)
Extended separated-pair approximation for transition metal potential energy curves
Publication Details
- Publication Number: 357
- Year: 2020
- Journal: J. Chem. Phys.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Actinide 2-metallabiphenylenes that satisfy Hückel’s rule
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol
Publication Details
- Publication Number: 355
- Year: 2020
- Journal: J. Phys. Chem. A
![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)
Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange
Publication Details
- Publication Number: 354
- Year: 2020
- Journal: J. Phys. Chem. A
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal–Organic Frameworks
Publication Details
- Publication Number: 353
- Year: 2020
- Journal: J. Am. Chem. Soc.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments
Publication Details
- Publication Number: 352
- Year: 2020
- Journal: Inorg. Chem.
![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)
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
Publication Details
- Publication Number: 351
- Year: 2020
- Journal: Theor. Chem. Acc.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
![Classical Simulations Classical Simulations](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Classical_Simulations_teal.png)
The Role of Cations in Uranyl Nanocluster Association: A Molecular Dynamics Study
Publication Details
- Publication Number: 349
- Year: 2020
- Journal: Phys. Chem. Chem. Phys.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60
Publication Details
- Publication Number: 348
- Year: 2020
- Journal: J. Phys. Chem. C
![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 Electronic Structure Calculations With Density Matrix Embedding Theory
Publication Details
- Publication Number: 347
- Year: 2020
- Journal: J. Chem. Theory Comput.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks
Publication Details
- Publication Number: 346
- Year: 2019
- Journal: Catal. Sci. Technol.
![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)
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Publication Details
- Publication Number: 345
- Year: 2019
- Journal: J. Phys. Chem. A
![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)
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework
Publication Details
- Publication Number: 344
- Year: 2019
- Journal: J. Am. Chem. Soc.
M. C. Simons, J. G. Vitillo, M. Babucci, A. S. Hoffman, A. Boubnov, M. L. Beauvais, Z. Chen, C. J. Cramer, K. W. Chapman, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework, J. Am. Chem. Soc., 2019, 141, 18142–18151. DOI: 10.1021/jacs.9b08686
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
OpenMolcas: From Source Code to Insight
Publication Details
- Publication Number: 343
- Year: 2019
- Journal: J. Chem. Theory Comput.
I. F. Galván, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesołowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, and R. Lindh, OpenMolcas: From Source Code to Insight, J. Chem. Theory Comput., 2019, 15, 5925–5964. DOI: 10.1021/acs.jctc.9b00532
![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)
On-Top Ratio for Atoms and Molecules
Publication Details
- Publication Number: 342
- Year: 2019
- Journal: J. Phys. Chem. A
![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)
Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
Publication Details
- Publication Number: 341
- Year: 2019
- Journal: J. Phys. Chem. Lett.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides
Publication Details
- Publication Number: 340
- Year: 2019
- Journal: J. Am. Chem. Soc.
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![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)
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
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Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects
Publication Details
- Publication Number: 338
- Year: 2019
- Journal: Theor. Chem. Acc.
![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)
Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness
Publication Details
- Publication Number: 337
- Year: 2019
- Journal: J. Chem. Theory Comput.
![Actinides Actinides](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Actinides_teal.png)
Multiple Bonds in Uranium–Transition Metal Complexes
Publication Details
- Publication Number: 336
- Year: 2019
- Journal: Inorg. Chem.
![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)
In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal–Organic Framework
Publication Details
- Publication Number: 335
- Year: 2019
- Journal: J. Am. Chem. Soc.
![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)
Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
Publication Details
- Publication Number: 334
- Year: 2019
- 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)
State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine
Publication Details
- Publication Number: 333
- Year: 2019
- Journal: Phys. Chem. Chem. Phys.
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