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 487 Results
Symmetry is the Key to the Design of Reticular Frameworks
The Next Twenty Years of the Journal of Chemical Theory and Computation
Publication Details
- Publication Number: 486
- Year: 2024
- Journal: J. Chem. Theory Comput.
The Localized Active Space Method with Unitary Selective Coupled Cluster
Publication Details
- Publication Number: 485
- Year: 2024
- Journal: J. Chem. Theory Comput.
A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State
Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces
Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure
Competitive Valerate Binding Enables RuO2-Mediated Butene Electrosynthesis in Water
Publication Details
- Publication Number: 481
- Year: 2024
- Journal: J. Am. Chem. Soc.
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.
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
J. Hastings, T. Lassitter, Z. Zheng, S. Chheda, J. I. Siepmann, L. Gagliardi, O. M. Yaghi, and T. G. Glover, High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks, J. Phys. Chem. C, 2024, 128, 11328–11339. DOI: 10.1021/acs.jpcc.4c01733
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
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.
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Publication Details
- Publication Number: 476
- Year: 2024
- Journal: J. Chem. Theory Comput.
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
Deep Learning for Molecular Orbitals
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
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Publication Details
- Publication Number: 472
- Year: 2024
- Journal: J. Chem. Theory Comput.
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry
Publication Details
- Publication Number: 471
- Year: 2024
- Journal: J. Chem. Theory Comput.
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.
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
Publication Details
- Publication Number: 469
- Year: 2024
- Journal: ACS Cent. Sci.
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
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Publication Details
- Publication Number: 467
- Year: 2024
- Journal: J. Phys. Chem. A
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.
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.
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.
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
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
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 461
- Year: 2023
- Journal: J. Chem. Theory Comput.
Linearized Pair-Density Functional Theory for Vertical Excitation Energies
Publication Details
- Publication Number: 460
- Year: 2023
- Journal: J. Chem. Theory Comput.
Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules
Publication Details
- Publication Number: 459
- Year: 2023
- Journal: J. Phys. Chem. A
Sustainable Electronic Structure Software for Everyone, Everywhere
Publication Details
- Publication Number: 458
- Year: 2023
- Journal: J. Chem. Theory Comput.
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
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.
A Porous Crystalline Nitrone-Linked Covalent Organic Framework
Publication Details
- Publication Number: 455
- Year: 2023
- Journal: Angew. Chem., Int. Ed.
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.
Challenge of Small Energy Differences in Metal–Organic Framework Reactivity
Publication Details
- Publication Number: 453
- Year: 2023
- Journal: J. Phys. Chem. C
Three Future Directions for Metal–Organic Frameworks
Publication Details
- Publication Number: 452
- Year: 2023
- Journal: Chem. Mater.
Validation of the Cossee-Arlman Mechanism for Propylene Oligomerization on Ni/UiO-66
Publication Details
- Publication Number: 451
- Year: 2023
- Journal: Catal. Sci. Technol.
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 450
- Year: 2023
- Journal: J. Chem. Theory Comput.
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.
Linearized Pair-Density Functional Theory
Publication Details
- Publication Number: 448
- Year: 2023
- Journal: J. Chem. Theory Comput.
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
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.
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
MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting
Publication Details
- Publication Number: 444
- Year: 2023
- Journal: ACS Cent. Sci.
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.
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
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
Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes
Publication Details
- Publication Number: 440
- Year: 2023
- Journal: Inorg. Chem.
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
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.