Publications

A. Mitra, M. R. Hermes, and L. Gagliardi, Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2023, 19, 3498–3508. DOI: 10.1021/acs.jctc.3c00247

J. G. Vitillo, C. 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 Rep. Phys. Sci., 2023, 4, 101422. DOI: 10.1016/j.xcrp.2023.101422

Hennefarth, M. Hermes, D. Truhlar, and L. Gagliardi, Linearized Pair-Density Functional Theory, J. Chem. Theory Comput.., 2023, 19, 3172–3183. DOI: 10.1021/acs.jctc.3c00207

A. Lykhin, M. Baumgarten, D. Truhlar, and L. Gagliardi, Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction, J. of Phys. Chem. A, 2023, 127, 4194–4205. DOI: 10.1021/acs.jpca.3c01142

S. Haldar, A. Mitra, M. Hermes, and L. Gagliardi, Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory, J. Phys. Chem. Lett., 2023, 14, 4273–4280. DOI: 10.1021/acs.jpclett.3c00551

S. Chheda, W. Jeong, N. Hanikel, L. Gagliardi, and J. Siepmann, Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Organic Frameworks, J. Phys. Chem. C., 2023, 127, 7837–7851. DOI: 10.1021/acs.jpcc.3c00354

N. Hanikel, D. Kurandina, S. Chheda, Z. Zheng, Z. Rong, S. E. Neumann, J. Sauer, J. I. Siepmann, L. Gagliardi, and O. M. Yaghi, MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting, ACS Cent. Sci., 2023, 9, 551–557. DOI: 10.1021/acscentsci.3c00018

L. Wang, A. Sarkar, G. Grocke, D. Laorenza, B. Cheng, A. Ritchhart, A. Filatov, S. Patel, L. Gagliardi, and J. Anderson, Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States, J. Am. Chem. Soc., 2023, 145, 8486–8497. DOI: 10.1021/jacs.3c00495

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

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

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

Z. Chen, G. D. Stroscio, J. Liu, Z. Lu, J. T. Hupp, L. Gagliardi, and K. W. Chapman, Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks, J. Am. Chem. Soc., 2022, 145, 268–276. DOI: 10.1021/jacs.2c09877

M. Otten, M. R. Hermes, R. Pandharkar, Y. Alexeev, S. K. Gray, and L. Gagliardi, Localized Quantum Chemistry on Quantum Computers, J. Chem. Theory Comput., 2022, 18, 7205–7217. DOI: 10.1021/acs.jctc.2c00388

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi, Localized Active Space-State Interaction: a Multireference Method for Chemical Insight, J. Chem. Theory Comput., 2022, 18, 6557–6566. DOI: 10.1021/acs.jctc.2c00536

B. Maity, T. R. Scott, G. D. Stroscio, L. Gagliardi, and L. Cavallo, The Role of Excited States of LNi^II/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of C_sp3–H Bonds, ACS Catal., 2022, 12, 13215–13224. DOI: 10.1021/acscatal.2c04284

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

J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory, Mol. Phys., 2022, 120, e2110534. DOI: 10.1080/00268976.2022.2110534

D. Yang, S. Chheda, Y. Lyu, Z. Li, Y. Xiao, J. I. Siepmann, L. Gagliardi, and B. C. Gates, Mechanism of Methanol Dehydration Catalyzed by Al₈O₁₂ Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU-1, ACS Catal., 2022, 12, 12845–12859. DOI: 10.1021/acscatal.2c01746

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

D. S. King, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection, J. Chem. Theory Comput., 2022, 18, 6065–6076. DOI: 10.1021/acs.jctc.2c00630

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

A. Sauza-de la Vega, R. Pandharkar, G. D. Stroscio, A. Sarkar, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits, JACS Au, 2022, 2, 2029–2037. DOI: 10.1021/jacsau.2c00306

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

T. Goh, R. Pandharkar, and L. Gagliardi, Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates, J. Phys. Chem. A, 2022, 126, 6329–6335. DOI: 10.1021/acs.jpca.2c04730

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

L. Gagliardi, Six Months as Editor-in-Chief of JCTC: A Reflection, J. Chem. Theory Comput., 2022, 18, 4599–4600. DOI: 10.1021/acs.jctc.2c00666

A. Mitra, M. R. Hermes, M. Cho, V. Agarawal, and L. Gagliardi, Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface, J. Phys. Chem. Lett., 2022, 13, 7483–7489. DOI: 10.1021/acs.jpclett.2c01915

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

A. M. Hastings, D. Ray, S. L. Hanna, W. Jeong, Z.Chen, A. G. Oliver, L. Gagliardi, O. K. Farha, and A. E. Hixon, Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture, Inorg. Chem., 2022, 61, 9480–9492. DOI: 10.1021/acs.inorgchem.2c00427

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

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

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

P. Sharma, A. J. Jenkins, G. Scalmani, M. J. Frisch, D. G. Truhlar, L. Gagliardi, and X. Li, Exact-Two-Component Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, 18, 2947–2954. DOI: 10.1021/acs.jctc.2c00062

B. J. Graziano, T. R. Scott, M. V. Vollmer, M. J. Dorantes, V. G. Young Jr, E. Bill, L. Gagliardi, and C. C. Lu, One-electron Bonds in Copper-Aluminum and Copper-Gallium Complexes, Chem. Sci., 2022, 13, 6525-6531. DOI: 10.1039/D2SC01998A

D. Wu, C. Zhou, J. J. Bao, L. Gagliardi, and D. G. Truhlar, Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, 18, 2199–2207. DOI: 10.1021/acs.jctc.1c01115

J. G. Vitillo, C. J. Cramer, and L. Gagliardi, Multireference Methods are Realistic and Useful Tools for Modeling Catalysis, Isr. J. Chem., 2022, 62, e202100136. DOI: 10.1002/ijch.202100136

Q. Wang, Z. Pengmei, R. Pandharkar, L. Gagliardi, J. T. Hupp, and J. M. Notestein, Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts, J. Catal., 2022, 407, 162-173. DOI: 10.1016/j.jcat.2022.01.033

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

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

J. G. Knapp, D. Ray, P. B. Calio, M. C. Wasson, T. R. Scott, L.  Gagliardi, and O. K. Farha, Electron transitions in a Ce(III)-catecholate metal–organic framework, Chem. Comm., 2022, 58, 525-528. DOI: 10.1039/D1CC06440A

J. Boyn, A. O. Lykhin, S. E. Smart, L. Gagliardi, D. A. Mazziotti, Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation, J. Chem. Phys., 2021, 155, 244106. DOI: 10.1063/5.0074842

B.Yeh, S. P. Vicchio, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez, J. A. Lercher, C. C. Lu, M. Neurock, R. B. Getman, L. Gagliardi, and A. Bhan, Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts, J. Am. Chem. Soc., 2021, 143, 20274–20280. DOI: 10.1021/jacs.1c09320

M.Fairley, S. E. Gilson, S. L. Hanna, A. Mishra, J. G. Knapp, K. B. Idrees, S. Chheda, H. Traustason, T. Islamoglu, P. C. Burns, L. Gagliardi, O. K. Farha, and J. A. LaVerne, Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation, Chem. Mater., 2021, 33, 9285–9294. DOI: 10.1021/acs.chemmater.1c02999

A. O. Lykhin, D. G. Truhlar, and L. Gagliardi, Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2021, 17, 7586–7601. DOI: 10.1021/acs.jctc.1c00915

W. Jeong, C. A. Gaggioli, and L. Gagliardi, Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons, J. Chem. Theory Comput., 2021, 17, 17518–7530. DOI: 10.1021/acs.jctc.1c00769

A. Mitra, H. Q. Pham, R. Pandharkar, M. R. Hermes, and L. Gagliardi, Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory, J. Phys. Chem. Lett., 2021, 12, 11688–11694 DOI: 10.1021/acs.jpclett.1c03229

N. Hanikel, X. Pei, S. Chheda, H. Lyu, W. Jeong, J. Sauer, L. Gagliardi, and O. M. Yaghi, Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting, Science, 2021, 374, 454–459. DOI: 10.1126/science.abj0890

S. M. Ciborowski, A. Mitra, R. M. Harris, G. Liu, P. Sharma, N. Khetrapal, M. Blankenhorn, L. Gagliardi, and K. H. Bowen, Metal–Metal Bonding in Actinide Dimers: U₂ and U₂^–, J. Am. Chem. Soc., 2021, 143, 17023–17028. DOI: 10.1021/jacs.1c06417