Publications

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

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts, J. Chem. Phys., 2019, 150, 41701. DOI: 10.1063/1.5043538

P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi, Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory, J. Phys. Chem. Lett., 2019, 10, 75–81. DOI: 10.1021/acs.jpclett.8b03277

S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats, J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha, J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, and C. C. Lu, Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes, J. Am. Chem. Soc., 2018, 140, 15309–15318. DOI: 10.1021/jacs.8b08550

T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha, From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks, Inorg. Chem., 2018, 57, 13246–13251. DOI: 10.1021/acs.inorgchem.8b01748

S. J. Stoneburner and L. Gagliardi, Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening, J. Phys. Chem. C, 2018, 122, 22345–22351. DOI: 10.1021/acs.jpcc.8b03599

J. Liu, J. Ye, Z. Li, K.-i. Otake , Y. Liao, A. W. Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. K. Farha, and J. T. Hupp, Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization, J. Am. Chem. Soc., 2018, 140, 11174–11178. DOI: 10.1021/jacs.8b06006

S. Pellizzeri, M. Barona, P. Miro, P. Liao, L. Gagliardi, R. Q. Snurr, and R. B. Getman, Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene, Catal. Today, 2018, 312, 149–157. DOI: 10.1016/j.cattod.2018.02.024

S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar, Combining Wave Function Methods with Density Functional Theory for Excited States, Chem. Rev., 2018, 118, 7249–7292. DOI: 10.1021/acs.chemrev.8b00193

C. A. Gaggioli and L. Gagliardi, Theoretical Investigation of Plutonium-Based Single-Molecule Magnets, Inorg. Chem., 2018, 57, 8098–8105. DOI: 10.1021/acs.inorgchem.8b00170

A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, State-interaction pair-density functional theory, J. Chem. Phys., 2018, 149, 024106. DOI: 10.1063/1.5036727

M. S. Oakley, J. J. Bao, M. Klobukowski, D. G. Truhlar, and L. Gagliardi, Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂, J. Phys. Chem. A, 2018, 122, 5742–5749. DOI: 10.1021/acs.jpca.7b12366

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Cerium Metal-Organic Framework for Photocatalysis, J. Am. Chem. Soc., 2018, 140, 7904–7912. DOI: 10.1021/jacs.8b03613

M. Vollmer, J. Xie, R. Cammarota, V. Young Jr., E. Bill, L. Gagliardi, and C. C. Lu, Formal Nickelate(−I) Complexes Supported by Group 13 Ions, Angew. Chem., Int. Ed., 2018, 57, 7815–7819. DOI: 10.1002/anie.201803356

D. Presti , D. G. Truhlar, and L. Gagliardi, Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT, J. Phys. Chem. C, 2018, 122, 12061–12070. DOI: 10.1021/acs.jpcc.8b01844

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms, Molecules, 2018, 23, 1309. DOI: 10.3390/molecules23061309

J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi, Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation, ACS Catal., 2018, 8, 4955–4968. DOI: 10.1021/acscatal.8b00803

A. J. Wooles, D. P. Mills, F. Tuna, E. J. L. McInnes, G. T. W. Law, A. J. Fuller, F. Kremer, M. Ridgway, W. Lewis, L. Gagliardi, B. Vlaisavljevich, and S. T. Liddle, Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings, Nat. Commun., 2018, 9, 2097. DOI: 10.1038/s41467-018-04560-7

J. Xie, H. A. Neal, J. Szymanowski, P. C. Burns, T. M. Alam, M. Nyman, and L. Gagliardi, Resolving Confined ⁷Li Dynamics of Uranyl Peroxide Capsule U₂₄, Inorg. Chem., 2018, 57, 5514–5525. DOI: 10.1021/acs.inorgchem.8b00474

J. L. Bao, L. Gagliardi, and D. G. Truhlar, Self-Interaction Error in Density Functional Theory: An Appraisal, J. Phys. Chem. Lett., 2018, 9, 2353–2358. DOI: 10.1021/acs.jpclett.8b00242

D. Ray, C. Clark, H. Q. Pham, J. Borycz, R. J. Holmes, E. S. Aydil, and L. Gagliardi, Computational Study of Structural and Electronic Properties of Lead-Free CsMI₃ Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba), J. Phys. Chem. C, 2018, 122, 7838–7848. DOI: 10.1021/acs.jpcc.8b00226

J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar, Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT, J. Chem. Theory Comput., 2018, 14, 2017–2025. DOI: 10.1021/acs.jctc.8b00032

H. Q. Pham, V. Bernales, and L. Gagliardi, Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?, J. Chem. Theory Comput., 2018, 14, 1960–1968. DOI: 10.1021/acs.jctc.7b01248

M. C. Simons, M. A. Ortuño, V. Bernales, C. A. Gaggioli, C. J. Cramer, A. Bhan, and L. Gagliardi, C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level, ACS Catal., 2018, 8, 2864–2869. DOI: 10.1021/acscatal.8b00012