Publications

D. Ray, B. Voigt, M. Manno, C. Leighton, E. S. Aydil, and L. Gagliardi, Sulfur Vacancy Clustering and its Impact on Electronic Properties in Pyrite FeS2, Chem. Mater., 2020, 32, 4820–4831. DOI: 10.1021/acs.chemmater.0c01669

A. M. Hastings, D. Ray, W. Jeong, L. Gagliardi, O. K. Farha, and Amy E. Hixon, Advancement of Actinide Metal–Organic Framework Chemistry via Synthesis of Pu-UiO-66, J. Am. Chem. Soc., 2020, 142, 9363–9371. DOI: 10.1021/jacs.0c01895

S. K. Singh, C. J. Cramer, and L. Gagliardi, Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu, Inorg. Chem., 2020, 59, 6815–6825. DOI: 10.1021/acs.inorgchem.0c00105

E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison, NWChem: Past, present, and future, J. Chem. Phys., 2020, 152, 184102. DOI: 10.1063/5.0004997

D. Yang, C. A. Gaggioli, D. Ray, M. Babucci, L. Gagliardi, and B. C. Gates, Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene, J. Am. Chem. Soc., 2020, 142, 8044–8056. DOI: 10.1021/jacs.0c03175

M. R. Mian, L. R. Redfern, S. M. Pratik, D. Ray, J. Liu, K. B. Idrees, T. Islamoglu, L. Gagliardi, and O. K. Farha, Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks, Chem. Mater., 2020, 32, 3078–3086. DOI: 10.1021/acs.chemmater.0c00059

W. Jeong, S. J. Stoneburner, D. King, R. Li, A. Walker, R. Lindh, and L. Gagliardi, Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation, J. Chem. Theory Comput., 2020, 16, 2389–2399. DOI: 10.1021/acs.jctc.9b01297

S. J. Li, L. Gagliardi, and D. G. Truhlar, Extended separated-pair approximation for transition metal potential energy curves, J. Chem. Phys., 2020, 152, 124118. DOI: 10.1063/5.0003048

J. K. Pagano, J. Xie, K. A. Erickson, S. K. Cope, B. L. Scott, R. Wu, R. Waterman, D. E. Morris, P. Yang, L. Gagliardi, and J. L. Kiplinger, Actinide 2-metallabiphenylenes that satisfy Hückel’s rule, Nature, 2020, 578, 563–567. DOI: 10.1038/s41586-020-2004-7

M. Barona, C. A. Gaggioli, L. Gagliardi, and R. Q. Snurr, DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol, J. Phys. Chem. A, 2020, 124, 1580–1592. DOI: 10.1021/acs.jpca.9b11835

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange, J. Phys. Chem. A, 2020, 124, 1187–1195. DOI: 10.1021/acs.jpca.9b10772

M. E. Ziebel, C. A. Gaggioli, A. B. Turkiewicz, W. Ryu, L. Gagliardi, and J. R. Long, Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal–Organic Frameworks, J. Am. Chem. Soc., 2020, 142, 2653–2664. DOI: 10.1021/jacs.9b13050

A. Arteaga, D. Ray, E. Glass, N. P. Martin, L. N. Zakharov, L. Gagliardi, and M. Nyman, The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments, Inorg. Chem., 2020, 59, 1633–1641. DOI: 10.1021/acs.inorgchem.9b02660

D. Presti, J. Kadlec, D. G. Truhlar, and L. Gagliardi, Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies, Theor. Chem. Acc., 2020, 139, 30. DOI: 10.1007/s00214-019-2539-6

D. Yang, C. A. Gaggioli, E. Conley, M. Babucci, L. Gagliardi, and B. C. Gates, Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation, J. Catal., 2020, 382, 165–172. DOI: 10.1016/j.jcat.2019.11.031

K. Newcomb, V. Bernales, S. P. Tiwari, L. Gagliardi, and E. J. Maginn, The Role of Cations in Uranyl Nanocluster Association: A Molecular Dynamics Study, Phys. Chem. Chem. Phys., 2020, 22, 1847–1854. DOI: 10.1039/C9CP05138D

S. M. Pratik, L. Gagliardi, and C. J. Cramer, Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C₆₀, J. Phys. Chem. C, 2020, 124, 1878–1887. DOI: 10.1021/acs.jpcc.9b10834

H. Q. Pham, M. R. Hermes, and L. Gagliardi, Periodic Electronic Structure Calculations With Density Matrix Embedding Theory, J. Chem. Theory Comput., 2020, 16, 130–140. DOI: 10.1021/acs.jctc.9b00939

B. Yang, K. Sharkas, L. Gagliardi, and D. G. Truhlar, The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks, Catal. Sci. Technol., 2019, 9, 7003–7015. DOI: 10.1039/C9CY01069F

A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi, Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals, J. Phys. Chem. A, 2019, 123, 9809–9817. DOI: 10.1021/acs.jpca.9b08134

M. C. Simons, J. G. Vitillo, M. Babucci, A. S. Hoffman, A. Boubnov, M. L. Beauvais, Z. Chen, C. J. Cramer, K. W. Chapman, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework, J. Am. Chem. Soc., 2019, 141, 18142–18151. DOI: 10.1021/jacs.9b08686

I. F. Galván, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesołowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, and R. Lindh, OpenMolcas: From Source Code to Insight, J. Chem. Theory Comput., 2019, 15, 5925–5964. DOI: 10.1021/acs.jctc.9b00532

R. K. Carlson, D. G. Truhlar, and L. Gagliardi, On-Top Ratio for Atoms and Molecules, J. Phys. Chem. A, 2019, 123, 8294–8304. DOI: 10.1021/acs.jpca.9b04259

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi, Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method, J. Phys. Chem. Lett., 2019, 10, 5507–5513. DOI: 10.1021/acs.jpclett.9b02077

C. A. Gaggioli, J. Sauer, and L. Gagliardi, Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides, J. Am. Chem. Soc., 2019, 141, 14603–14611. DOI: 10.1021/jacs.9b04006

C. A. Gaggioli, S. J. Stoneburner, C. J. Cramer, and L. Gagliardi, Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis, ACS Catal., 2019, 9, 8481–8502. DOI: 10.1021/acscatal.9b01775

B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects, Theor. Chem. Acc., 2019, 138, 107. DOI: 10.1007/s00214-019-2498-y

S. S. Dong, L. Gagliardi, and D. G. Truhlar, Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness, J. Chem. Theory Comput., 2019, 15, 4591–4601. DOI: 10.1021/acs.jctc.9b00549

P. Sharma, D. R. Pahls, B. L. Ramirez, C. C. Lu, and L. Gagliardi, Multiple Bonds in Uranium–Transition Metal Complexes, Inorg. Chem., 2019, 58, 10139–10147. DOI: 10.1021/acs.inorgchem.9b01264

S. E. Gilson, P. Li, J. E. S. Szymanowski, J. White, D. Ray, L. Gagliardi, O. K. Farha, and P. C. Burns, In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal–Organic Framework, J. Am. Chem. Soc., 2019, 141, 11842–11846. DOI: 10.1021/jacs.9b06187

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems, J. Chem. Theory Comput., 2019, 15, 4208–4217. DOI: 10.1021/acs.jctc.9b00274

C. Zhou, L. Gagliardi, and D. G. Truhlar, State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine, Phys. Chem. Chem. Phys., 2019, 21, 13486–13493. DOI: 10.1039/C9CP02240F

H. Q. Pham, R. J. Holmes, E. Aydil, and L. Gagliardi, Lead-Free Double Perovskites Cs₂InCuCl₆ and (CH₃NH₃)₂InCuCl₆: Electronic, Optical, and Electrical Properties, Nanoscale, 2019, 11, 11173–11182. DOI: 10.1039/C9NR01645G

D. Ess, L. Gagliardi, and S. Hammes-Schiffer, Introduction: Computational Design of Catalysts from Molecules to Materials, Chem. Rev., 2019, 119, 6507–6508. DOI: 10.1021/acs.chemrev.9b00296

H. Demir, S. Stoneburner, W. Jeong, D. Ray, X. Zhang, O. K. Farha, C. J. Cramer, J. I. Siepmann, and L. Gagliardi, Metal-Organic Frameworks with Metal Catecholates for O₂/N₂ Separation, J. Phys. Chem. C, 2019, 123, 12935–12946. DOI: 10.1021/acs.jpcc.9b02848

D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems, J. Phys. Chem. C, 2019, 123, 11899–11907. DOI: 10.1021/acs.jpcc.9b00222

J. T. Moore, S. Chatterjee, M. Tarrago, L. J. Clouston, S. Sproules, E. Bill, V. Bernales, L. Gagliardi, S. Ye, K. M. Lancaster, and C. C. Lu, Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes, Inorg. Chem., 2019, 58, 6199–6214. DOI: 10.1021/acs.inorgchem.9b00442

C. Zhou, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces, J. Phys. Chem. A, 2019, 123, 3389–3394. DOI: 10.1021/acs.jpca.8b12479

J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu, and L. Gagliardi, Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol, ACS Catal., 2019, 9, 2870–2879. DOI: 10.1021/acscatal.8b04813

M. L. Aubrey, M. T. Kapelewski, J. F. Melville, J. Oktawiec, D. Presti, L. Gagliardi, and J. R. Long, Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)₂] by Gas Adsorption, J. Am. Chem. Soc., 2019, 141, 5005–5013 . DOI: 10.1021/jacs.9b00654

B. L. Ramirez, P. Sharma, R. J. Eisenhart, L. Gagliardi, and C. C. Lu, Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment, Chem. Sci., 2019, 10, 3375–3384. DOI: 10.1039/C8SC04712J

S. S. Dong, K. Benchen Huang, L. Gagliardi, and D. G. Truhlar, State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound, J. Phys. Chem. A, 2019, 123, 2100–2106. DOI: 10.1021/acs.jpca.9b01301

T. Scott, R. Nieman, A. Luxon, B. Zhang, H. Lischka, L. Gagliardi, and C. A. Parish, A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine, J. Phys. Chem. A, 2019, 123, 2049–2057. DOI: 10.1021/acs.jpca.8b12440

S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind, A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics, J. Chem. Phys., 2019, 150, 104103. DOI: 10.1063/1.5061746

R. Wei, C. A. Gaggioli, G. Li, T. Islamoglu, Z. Zhang, P. Yu, O. K. Farha, C. J. Cramer, L. Gagliardi, D. Yang, and B. C. Gates, Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers, Chem. Mater., 2019, 31, 1655–1663. DOI: 10.1021/acs.chemmater.8b05037

M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci, Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins, J. Chem. Theory Comput., 2019, 15, 1915–1923. DOI: 10.1021/acs.jctc.8b01069

J. J. Bao, L. Gagliardi, and D. G. Truhlar, Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory, J. Phys. Chem. Lett., 2019, 10, 799–805. DOI: 10.1021/acs.jpclett.8b03846

P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes, Chem. Sci., 2019, 10, 1716–1723. DOI: 10.1039/C8SC03569E

S. S. Galley, S. A. Pattenaude, C. A. Gaggioli, Y. Qiao, J. M. Sperling, M. Zeller, S. Pakhira, J. L. Mendoza-Cortes, E. J. Schelter, T. E. Albrecht-Schmitt, L. Gagliardi, and S. C. Bart, Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides, J. Am. Chem. Soc., 2019, 141, 2356–2366. DOI: 10.1021/jacs.8b10251

M. R. Hermes and L. Gagliardi, Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 2019, 15, 972–986. DOI: 10.1021/acs.jctc.8b01009