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)
![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)
Competitive Valerate Binding Enables RuO2-Mediated Butene Electrosynthesis in Water
Publication Details
- Publication Number: 481
- Year: 2024
- Journal: J. Am. Chem. Soc.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
![Quantum Computing Quantum Computing](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Quantum_Computing_teal.png)
Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods
Publication Details
- Publication Number: 480
- Year: 2024
- Journal: J. Chem. Phys.
![Classical Simulations Classical Simulations](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Classical_Simulations_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks
Publication Details
- Publication Number: 479
- Year: 2024
- Journal: J. Phys. Chem. C
![Quantum Computing Quantum Computing](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Quantum_Computing_teal.png)
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Publication Details
- Publication Number: 478
- Year: 2024
- Journal: Future Generation Computer Systems
Y. Alexeev, M. Amsler, M. A. Barroca, S. Bassini, T. Battelle, D. Camps, D. Casanova, Y. Choi, F. T. Chong, C. Chung, C. Codella, A. D. Córcoles, J. Cruise, A. Di Meglio, I. Duran, T. Eckl, S. Economou, S. Eidenbenz, B. Elmegreen, C. Fare, I. Faro, C. Sanz Fernández, R. N. B. Ferreira, K. Fuji, B. Fuller, L. Gagliardi, G. Galli, J. R. Glick, I. Gobbi, P. Gokhale, S. de la Puente Gonzalez, J. Greiner, B. Gropp, M. Grossi, E. Gull, B. Healy, M. R. Hermes, B. Huang, T. S. Humble, N. Ito, A. F. Izmaylov, A. Javadi-Abhari, D. Jennewein, S. Jha, L. Jiang, B. Jones, W. A. de Jong, P. Jurcevic, W. Kirby, S. Kister, M. Kitagawa, J. Klassen, K. Klymko, K. Koh, M. Kondo, D. M. Küçükoğlu, K. Kurowski, T. Laino, R. Landfield, M. Leininger, V. Leyton-Ortega, A. Li, M. Lin, J. Liu, N. Lorente, A. Luckow, S. Martiel, F. Martin-Fernandez, M. Martonosi, C. Marvinney, A. C. Medina, D. Merten, A. Mezzacapo, K. Michielsen, A. Mitra, T. Mittal, K. Moon, J. Moore, S. Mostame, M. Motta, Y.-H. Na, Y. Nam, P. Narang, Y.-y. Ohnishi, D. Ottaviani, M. Otten, S. Pakin, V. R. Pascuzzi, E. Penault, T. Piontek, J. Pitera, P. Rall, G. S. Ravi, N. Robertson, M. Rossi, P. Rydlichowski, H. Ryu, G. Samsonidze, M. Sato, N. Saurabh, V. Sharma, K. Sharma, S. Shin, G. Slessman, M. Steiner, I. Sitdikov, I.-S. Suh, E. Switzer, W. Tang, J. Thompson, S. Todo, M. Tran, D. Trenev, C. Trott, H.-H. Tseng, N. M. Tubman, E. Tureci, D. G. Valiñas, S. Vallecorsa, C. Wever, K. Wojciechowski, X. Wu, S. Yoo, N. Yoshioka, V. W.-z. Yu, S. Yunoki, S. Zhuk, D. Zubarev, Quantum-centric supercomputing for materials science: A perspective on challenges and future directions, Future Generation Computer Systems, 2024, 160, 666-710. DOI: 10.1016/j.future.2024.04.060
![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)
Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method
Publication Details
- Publication Number: 477
- Year: 2024
- Journal: J. Phys. Chem. Lett.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Publication Details
- Publication Number: 476
- Year: 2024
- Journal: J. Chem. Theory Comput.
![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)
A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy
Publication Details
- Publication Number: 475
- Year: 2024
- Journal: Nature Reviews Chemistry
![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)
Deep Learning for Molecular Orbitals
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_teal.png)
Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis
Publication Details
- Publication Number: 473
- Year: 2024
- Journal: J. Am. Chem. Soc.
N. Jiang, A. Darù, Š. Kunstelj, J. G. Vitillo, M. E. Czaikowski, A. S. Filatov, A. Wuttig, L. Gagliardi, and J. S. Anderson, Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis, J. Am. Chem. Soc., 2024, 146, 12243–12252. DOI: 10.1021/jacs.4c03726
![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 Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Publication Details
- Publication Number: 472
- Year: 2024
- Journal: J. Chem. Theory Comput.
![Quantum Computing Quantum Computing](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Quantum_Computing_teal.png)
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry
Publication Details
- Publication Number: 471
- Year: 2024
- 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)
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework
Publication Details
- Publication Number: 470
- Year: 2024
- Journal: J. Am. Chem. Soc.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_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)
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
Publication Details
- Publication Number: 469
- Year: 2024
- Journal: ACS Cent. Sci.
![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)
Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations
Publication Details
- Publication Number: 468
- Year: 2024
- 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)
![Photochemistry, Spectroscopy, Dynamics Photochemistry, Spectroscopy, Dynamics](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Photochemistry_Spectroscopy_Dynamics_teal.png)
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Publication Details
- Publication Number: 467
- Year: 2024
- Journal: J. Phys. Chem. A
![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)
Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions
Publication Details
- Publication Number: 466
- Year: 2024
- Journal: J. Am. Chem. Soc.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal–Organic Frameworks
Publication Details
- Publication Number: 465
- Year: 2024
- 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)
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Publication Details
- Publication Number: 464
- Year: 2023
- Journal: Comput. Phys. Commun.
![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)
Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models
Publication Details
- Publication Number: 463
- Year: 2023
- Journal: J. Am. Chem. Soc.
Z. Zheng, A. H. Alawadhi, S. Chheda, S. E. Neumann, N. Rampal, S. Liu, H. L. Nguyen, Y. Lin, Z. Rong, J. I. Siepmann, L. Gagliardi, A. Anandkumar, C. Borgs, J. T. Chayes, and O. M. Yaghi, Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models, J. Am. Chem. Soc., 2023, 145, 28284–28295. DOI: 10.1021/jacs.3c12086
![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)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal–Organic Frameworks
Publication Details
- Publication Number: 462
- Year: 2023
- 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)
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 461
- Year: 2023
- 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)
Linearized Pair-Density Functional Theory for Vertical Excitation Energies
Publication Details
- Publication Number: 460
- Year: 2023
- 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)
Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules
Publication Details
- Publication Number: 459
- Year: 2023
- 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)
Sustainable Electronic Structure Software for Everyone, Everywhere
Publication Details
- Publication Number: 458
- Year: 2023
- 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)
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Publication Details
- Publication Number: 457
- Year: 2023
- Journal: J. Chem. Theory Comput.
G. Li Manni, I. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. Bokarev, R. Broer, R. Cacciari, P. Calio, R. Carlson, R. Couto, L. Cerdán, L. Chibotaru, N. Chilton, J. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. Daoud, N. Dattani, P. Decleva, C. Graaf, M. Delcey, L. De Vico, W. Dobrautz, S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. Hennefarth, M. Hermes, C. Hoyer, M. Huix-Rotllant, V. Jaiswal, A. Kaiser, D. Kaliakin, M. Khamesian, D. King, V. Kochetov, M. Krośnicki, A. Kumaar, E. Larsson, S. Lehtola, M. Lepetit, H. Lischka, P. Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand, I. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. Nguyen, Y. Nishimoto, M. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. Safari, A. Sánchez-Mansilla, A. Sand, I. Schapiro, T. Scott, J. Segarra-Martí, F. Segatta, D. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. Staab, T. Straatsma, L. Sørensen, B. Tenorio, D. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. Voß, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. Zobel, and R. Lindh, The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, J. Chem. Theory Comput., 2023, 19, 6933–6991. DOI: 10.1021/acs.jctc.3c00182
![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)
![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)
Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex
Publication Details
- Publication Number: 456
- Year: 2023
- Journal: J. Am. Chem. Soc.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
A Porous Crystalline Nitrone-Linked Covalent Organic Framework
Publication Details
- Publication Number: 455
- Year: 2023
- Journal: Angew. Chem., Int. Ed.
![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)
![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)
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding
Publication Details
- Publication Number: 454
- Year: 2023
- Journal: J. Phys. Chem. Lett.
![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)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Challenge of Small Energy Differences in Metal–Organic Framework Reactivity
Publication Details
- Publication Number: 453
- Year: 2023
- Journal: J. Phys. Chem. C
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Three Future Directions for Metal–Organic Frameworks
Publication Details
- Publication Number: 452
- Year: 2023
- Journal: Chem. Mater.
![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)
Validation of the Cossee-Arlman Mechanism for Propylene Oligomerization on Ni/UiO-66
Publication Details
- Publication Number: 451
- Year: 2023
- Journal: Catal. Sci. Technol.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 450
- Year: 2023
- 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)
Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation
Publication Details
- Publication Number: 449
- Year: 2023
- Journal: Cell Rep. Phys. Sci.
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Linearized Pair-Density Functional Theory
Publication Details
- Publication Number: 448
- Year: 2023
- 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)
Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction
Publication Details
- Publication Number: 447
- Year: 2023
- Journal: J. of 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)
![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)
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory
Publication Details
- Publication Number: 446
- Year: 2023
- Journal: J. Phys. Chem. Lett.
![Classical Simulations Classical Simulations](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Classical_Simulations_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Organic Frameworks
Publication Details
- Publication Number: 445
- Year: 2023
- Journal: J. Phys. Chem. C
![Classical Simulations Classical Simulations](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Classical_Simulations_teal.png)
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting
Publication Details
- Publication Number: 444
- Year: 2023
- Journal: ACS Cent. Sci.
![Reticular Frameworks Reticular Frameworks](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Metal_Organic_Frameworks_teal.png)
Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States
Publication Details
- Publication Number: 443
- Year: 2023
- Journal: J. Am. Chem. Soc.
![Catalysis Catalysis](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Catalysis_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)
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design
Publication Details
- Publication Number: 442
- Year: 2023
- Journal: ACS Cent. Sci.
K. E. McCullough, D. S. King, S. P. Chheda, M. S. Ferrandon, T. A. Goetjen, Z. H. Syed, T. R. Graham, N. M. Washton, O. K. Farha, L. Gagliardi, and M. Delferro, High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design, ACS Cent. Sci., 2023, 9, 266–276. DOI: 10.1021/acscentsci.2c01422
![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 and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis
Publication Details
- Publication Number: 441
- Year: 2023
- Journal: J. Am. Chem. Soc.
B. Yeh, S. Chheda, S. D. Prinslow, A. S. Hoffman, J. Hong, J. E. Perez-Aguilar, S. R. Bare, C. C. Lu, L. Gagliardi, and A. Bhan, Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis, J. Am. Chem. Soc., 2023, 145, 3408–3418. DOI: 10.1021/jacs.2c10551
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Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes
Publication Details
- Publication Number: 440
- Year: 2023
- Journal: Inorg. Chem.
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Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes
Publication Details
- Publication Number: 439
- Year: 2023
- Journal: J. Am. Chem. Soc.
L. Löbbert, S. Chheda, J. Zheng, N. Khetrapal, J. Schmid, R. Zhao, C. A. Gaggioli, D. M. Camaioni, R. Bermejo-Deval, O. Y. Gutiérrez, Y. Liu, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher, Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes, J. Am. Chem. Soc., 2023, 145, 1407–1422. DOI: 10.1021/jacs.2c12192
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Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks
Publication Details
- Publication Number: 438
- Year: 2022
- Journal: J. Am. Chem. Soc.
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Localized Quantum Chemistry on Quantum Computers
Publication Details
- Publication Number: 437
- Year: 2022
- Journal: J. Chem. Theory Comput.
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Localized Active Space-State Interaction: a Multireference Method for Chemical Insight
Publication Details
- Publication Number: 436
- Year: 2022
- Journal: J. Chem. Theory Comput.
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The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds
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Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers
Publication Details
- Publication Number: 434
- Year: 2022
- Journal: Angew. Chem. Int. Ed.
L. Wang, R. J. Papoular, N. E. Horwitz, J. Xie, A. Sarkar, D. Campisi, N. Zhao, B. Cheng, G. L. Grocke, T. Ma, A. S. Filatov, L. Gagliardi, and J. S. Anderson, Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers, Angew. Chem. Int. Ed., 2022, 61, e202207834. DOI:10.1002/anie.202207834
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Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory
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