Publications

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

S. S. Galley, S. A. Pattenaude, D. Ray, C. A. Gaggioli, M. A. Whitefoot, Y. Qiao, R. F. Higgins, W. L. Nelson, R. Baumbach, J. M. Sperling, M. Zeller, T. S. Collins, E. J. Schelter, L. Gagliardi, T. E. Albrecht-Schönzart, and S. C. Bart, Using Redox-Active Ligands to Generate Actinide Ligand Radical Species, Inorg. Chem., 2021, 60, 15242–15252. DOI: 10.1021/acs.inorgchem.1c01766

J. L. Mancuso, C. A. Gaggioli, L. Gagliardi, and C. H. Hendon, Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4/, J. Phys. Chem. C, 2021, 125, 22036–22043. DOI: 10.1021/acs.jpcc.1c07658

D. S. King, D. G. Truhlar, and L. Gagliardi, Machine-Learned Energy Functionals for Multiconfigurational Wave Functions, J. Phys. Chem. Lett., 2021, 12, 7761–7767. DOI: 10.1021/acs.jpclett.1c02042

J. G. Vitillo and L. Gagliardi, Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe₃O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study, Inorg. Chem., 2021, 60, 11813–11824. DOI: 10.1021/acs.inorgchem.1c01044

M. C. Simons, S. D. Prinslow, M.Babucci, A. S. Hoffman, J.Hong, J. G. Vitillo, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes, J. Am. Chem. Soc., 2021, 143, 12165–12174. DOI: 10.1021/jacs.1c04766

C. Zhou, D. Wu, L. Gagliardi, and D. G. Truhlar, Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2021, 17, 5050–5063. DOI: 10.1021/acs.jctc.1c00208

K. Chen, D. Ray, M. E. Ziebel, C. A. Gaggioli, L. Gagliardi, and S. C. Marinescu, Cu[Ni(2,3-pyrazinedithiolate)₂] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution, ACS Appl. Mater. Interfaces, 2021, 13, 34419–34427. DOI: 10.1021/acsami.1c08998

J. G. Vitillo and L. Gagliardi, Modeling Metal Influence on the Gate Opening in ZIF-8 Materials, Chem. Mater., 2021, 33, 4465–4473. DOI: 10.1021/acs.chemmater.1c00623

B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks, J. Phys. Chem. B, 2021, 125, 5786–5793. DOI: 10.1021/acs.jpcb.1c02328

R. Pandharkar, M. R. Hermes, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Localized Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 2021, 17, 2843–2851. DOI: 10.1021/acs.jctc.1c00067

D. S. King and L. Gagliardi, A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation, J. Chem. Theory Comput., 2021, 17, 2817–2831. DOI: 10.1021/acs.jctc.1c00037

A. O. Lykhin, D. G. Truhlar, and L. Gagliardi, Role of Triplet States in the Photodynamics of Aniline, J. Am. Chem. Soc., 2021, 143, 5878–5889. DOI: 10.1021/jacs.1c00989

D. Zhang, M. R. Hermes, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Density-Coherence Functional Theory, J. Chem. Theory Comput., 2021, 17, 2775–2782. DOI: 10.1021/acs.jctc.0c01346

A. S. Rosen, S. M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J. M. Notestein, and R. Q. Snurr, Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery, Matter, 2021, 4, 1578–1597. DOI: 10.1016/j.matt.2021.02.015

M. S. Oakley, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings, Molecules, 2021, 26, 2881. DOI: 10.3390/molecules26102881

P. Sharma, J. J. Bao, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory, Annu. Rev. Phys. Chem., 2021, 72, 541–564. DOI: 10.1146/annurev-physchem-090419-043839

D. Ray, S. Goswami, J. Duan, J. T. Hupp, C. J. Cramer, and L. Gagliardi, Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes, Chem. Mater., 2021, 33, 1182–1189. DOI: 10.1021/acs.chemmater.0c03855

T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states, J. Chem. Phys., 2021, 154, 074108. DOI: 10.1063/5.0039258

J. G. Vitillo, C. C. Lu, C. J. Cramer, A. Bhan, and L. Gagliardi, Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane, ACS Catal., 2021, 11, 579–589. DOI: 10.1021/acscatal.0c03906

E. Vos, T. R. Scott, J. González-Vázquez, I. Corral, D. G. Truhlar, and L. Gagliardi, Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods, J. Phys. Chem. A, 2020, 124, 10422–10433. DOI: 10.1021/acs.jpca.0c06814

R. Pandharkar, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory, J. Phys. Chem. Lett., 2020, 11, 10158–10163. DOI: 10.1021/acs.jpclett.0c02956

R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro, Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition, J. Am. Chem. Soc., 2020, 142, 20380–20389. DOI: 10.1021/jacs.0c08641

J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar, Multi-State Pair-Density Functional Theory, Faraday Discuss., 2020, 224, 348–372. DOI: 10.1039/D0FD00037J

F. Müller, J. B. Stückrath, F. A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, and K. R. Asmis, Valence and Structure Isomerism of Al₂FeO₄⁺: Synergy of Spectroscopy and Quantum Chemistry, J. Am. Chem. Soc., 2020, 142, 18050–18059. DOI: 10.1021/jacs.0c07158

J. R. Prat, C. A. Gaggioli, R. C. Cammarota, E. Bill, L. Gagliardi, and C. C. Lu, Bioinspired Nickel Complexes Supported by an Iron Metalloligand, Inorg. Chem., 2020, 59, 14251–14262. DOI: 10.1021/acs.inorgchem.0c02041

P. Sharma, D. G. Truhlar, and L. Gagliardi, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, J. Am. Chem. Soc., 2020, 142, 16644–16650. DOI: 10.1021/jacs.0c06399

M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, and L. Gagliardi, Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks, ACS Catal., 2020, 10, 10051–10059. DOI: 10.1021/acscatal.0c02300

C. Gropp, S. Canossa, S. Wuttke, F. Gándara, Q. Li, L. Gagliardi, and O. M. Yaghi, Standard Practices of Reticular Chemistry, ACS Cent. Sci., 2020, 6, 1255–1273. DOI: 10.1021/acscentsci.0c00592

X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha, Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation, ACS Catal., 2020, 10, 8995–9005. DOI: 10.1021/acscatal.0c01844