Publications

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

R. M. Bullock, J. G. Chen, L. Gagliardi, P. J. Chirik, O. K. Farha, C. H. Hendon, C. W. Jones, J. A. Keith, J. Klosin, S. D. Minteer, R. H. Morris, A. T. Radosevich, T. B. Rauchfuss, N. A. Strotman, A. Vojvodic, T. R. Ward, J. Y. Yang, and Y. Surendranath, Using nature’s blueprint to expand catalysis with Earth-abundant metals, Science, 2020, 369, eabc3183. DOI: 10.1126/science.abc3183

M. R. Hermes, R. Pandharkar, and L. Gagliardi, The Variational Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 2020, 16, 4923–4937. DOI: 10.1021/acs.jctc.0c00222

S. M. Pratik, L. Gagliardi, and C. J. Cramer, Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity, Chem. Mater., 2020, 32, 6137–6149. DOI: 10.1021/acs.chemmater.0c01847

S. S. Galley, C. A. Gaggioli, C. Celis-Barros, M. Zeller, L. Gagliardi, T. Albrecht-Schmitt, and S. C. Bart, Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species, Chem. – Eur. J., 2020, 26, 8885–8888. DOI: 10.1002/chem.202001904

T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi, Analytic gradients for state-averaged multiconfiguration pair-density functional theory, J. Chem. Phys., 2020, 153, 014106. DOI: 10.1063/5.0007040

D. Ray, J. Xie, J. White, G. E. Sigmon, L. Gagliardi, and A. E. Hixon, Experimental and Quantum Mechanical Characterization of an Oxygen‐Bridged Plutonium(IV) Dimer, Chem. – Eur. J., 2020, 26, 8115–8120. DOI: 10.1002/chem.202000638

J. Oktawiec, H. Z. H. Jiang, J. G. Vitillo, D. A. Reed, L. E. Darago, B. A. Trump, V. Bernales, H. Li, K. A. Colwell, H. Furukawa, C. M. Brown, L. Gagliardi, and J. R. Long, Negative cooperativity upon hydrogen bond-stabilized O₂ adsorption in a redox-active metal–organic framework, Nat. Commun., 2020, 11, 3087. DOI: 10.1038/s41467-020-16897-z

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