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 473 Results
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Publication Details
- Publication Number: 473
- 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: 472
- Year: 2024
- Journal: J. Am. Chem. Soc.
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry
Publication Details
- Publication Number: 471
- Year: 2024
- Journal: J. Chem. Theory Comput.
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
Publication Details
- Publication Number: 470
- 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: 469
- Year: 2024
- Journal: J. Phys. Chem. C
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Publication Details
- Publication Number: 468
- 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: 467
- 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: 466
- Year: 2023
- Journal: Comput. Phys. Commun.
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.
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
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, 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, 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, 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, arXiv, 2023, Submitted. DOI: 10.48550/arXiv.2312.09733
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.
Localized Quantum Chemistry on Quantum Computers
Publication Details
- Publication Number: 437
- Year: 2022
- Journal: J. Chem. Theory Comput.
Localized Active Space-State Interaction: a Multireference Method for Chemical Insight
Publication Details
- Publication Number: 436
- Year: 2022
- Journal: J. Chem. Theory Comput.
The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds
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
Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory
Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU-1
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
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.
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
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits
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
Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates
Publication Details
- Publication Number: 426
- Year: 2022
- Journal: J. Phys. Chem. A
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
Six Months as Editor-in-Chief of JCTC: A Reflection
Publication Details
- Publication Number: 424
- Year: 2022
- Journal: J. Chem. Theory Comput.