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 457 Results


Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding
Publication Details
- Publication Number: 457
- Year: 2023
- Journal: J. Phys. Chem. Lett.

Three Future Directions for Metal–Organic Frameworks
Publication Details
- Publication Number: 456
- Year: 2023
- Journal: Chem. Mater.



Challenge of Small Energy Differences in Metal–Organic Framework Reactivity
Publication Details
- Publication Number: 455
- Year: 2023
- Journal: J. Phys. Chem. C

A Porous Crystalline Nitrone-Linked Covalent Organic Framework
Publication Details
- Publication Number: 454
- Year: 2023
- Journal: Angewandte Chemie


Validation of the Cossee-Arlman Mechanism for Propylene Oligomerization on Ni/UiO-66
Publication Details
- Publication Number: 453
- Year: 2023
- Journal: Catalysis Science & Technology

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 452
- Year: 2023
- Journal: J. Chem. Theory Comput.

State preparation in quantum algorithms for fragment-based quantum chemistry

Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation
Publication Details
- Publication Number: 450
- Year: 2023
- Journal: Cell Reports Phy. Sci.
J. Vitillo, C. Lu, A. Bhan and L. Gagliardi, Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation, Cell Reports Phy. Science, 2023, Article ASAP, DOI: 10.1016/ j.xcrp.2023.101422

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Publication Details
- Publication Number: 449
- 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, Article ASAP, DOI: 10.1021/acs.jctc.3c00182

Linearized Pair-Density Functional Theory
Publication Details
- Publication Number: 448
- Year: 2023
- Journal: J. of 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.

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface
Publication Details
- Publication Number: 423
- Year: 2022
- Journal: J. Phys. Chem. Lett.


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


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.


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 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

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

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 417
- Year: 2022
- Journal: J. Chem. Theory Comput.

One-electron Bonds in Copper-Aluminum and Copper-Gallium Complexes


Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 415
- Year: 2022
- Journal: J. Chem. Theory Comput.


Multireference Methods are Realistic and Useful Tools for Modeling Catalysis
Publication Details
- Publication Number: 414
- Year: 2022
- Journal: Isr. J. Chem.


Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts


Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 412
- Year: 2022
- Journal: J. Chem. Theory Comput.


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


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


Electron transitions in a Ce(III)-catecholate metal–organic framework
Publication Details
- Publication Number: 409
- Year: 2022
- Journal: Chem. Comm.

Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation
Publication Details
- Publication Number: 408
- Year: 2021
- Journal: J. Chem. Phys.