Gagliardi Group

Publications

2020

  1. 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., 11, 2020, pp 10158–10163
    DOI: 10.1021/acs.jpclett.0c02956
  1. J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar, Multi-State Pair-Density Functional Theory, Faraday Discuss., 2020, Article ASAP, Online Publication Date May 7, 2020
    DOI: 10.1039/D0FD00037J
  1. 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., 142 (42), 2020, pp 18050–18059
    DOI: 10.1021/jacs.0c07158
  1. 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, 59 (19), 2020, pp 14251–14262
    DOI: 10.1021/acs.inorgchem.0c02041
  1. 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, J. Am. Chem. Soc., 142 (39), 2020, pp 16644–16650
    DOI: 10.1021/jacs.0c06399
  1. 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., 10 (17), 2020, pp 10051-10059
    DOI: 10.1021/acscatal.0c02300
  1. C. Gropp, S. Canossa, S. Wuttke, F. Gándara, Q. Li, L. Gagliardi, and O. M. Yaghi, Standard Practices of Reticular Chemistry, ACS Cent. Sci., 6 (8), 2020, pp 1255-1273
    DOI: 10.1021/acscentsci.0c00592
  1. 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.,10 (16), 2020, pp 8995–9005
    DOI: 10.1021/acscatal.0c01844
  1. 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, 369 (6505), 2020, article no. eabc3183
    DOI: 10.1126/science.abc3183
  1. M. R. Hermes, R. Pandharkar, and L. Gagliardi, The Variational Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 16 (8), 2020, pp 4923-4937
    DOI: 10.1021/acs.jctc.0c00222
  1. S. M. Pratik, L. Gagliardi, and C. J. Cramer, Engineering Electrical Conductivity in Stable Zirconium-based PCN-222 MOFs with Permanent Mesoporosity, Chem. Mater., 32 (14), 2020, pp 6137-6149
    DOI: 10.1021/acs.chemmater.0c01847
  1. 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., 26 (41), 2020, pp 8885-8888
    DOI: 10.1002/chem.202001904
  1. 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., 153, 2020, article no. 014106
    DOI: 10.1063/5.0007040
  1. 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., 26 (36), 2020, pp 8115-8120
    DOI: 10.1002/chem.202000638
  1. 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., 11, 2020, article no. 3087
    DOI: 10.1038/s41467-020-16897-z
  1. 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., 32 (11), 2020, pp 4820-4831
    DOI: 10.1021/acs.chemmater.0c01669
  1. 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., 142 (20), 2020, pp 9363-9371
    DOI: 10.1021/jacs.0c01895
  1. 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., 59 (10), 2020, pp 6815-6825
    DOI: 10.1021/acs.inorgchem.0c00105
  1. 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., 152 (18), 2020, article no. 184102
    DOI: 10.1063/5.0004997
  1. 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., 142 (17), 2020, pp 7044-8056
    DOI: 10.1021/jacs.0c03175
  1. 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., 32 (7), 2020, pp 3078-3086
    DOI: 10.1021/acs.chemmater.0c00059
  1. 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., 16 (4), 2020,pp 2389-2399
    DOI: 10.1021/acs.jctc.9b01297
  1. S. J. Li, L. Gagliardi, and D. G. Truhlar, Extended separated-pair approximation for transition metal potential energy curves, J. Chem. Phys., 152, 2020, article no. 124118
    DOI: 10.1063/5.0003048
  1. 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, 124 (8), 2020, pp 1580-1592
    DOI: 10.1021/acs.jpca.9b11835
  1. 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, 578, 2020, pp 563-567
    DOI: 10.1038/s41586-020-2004-7
  1. 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, 124 (6), 2020, pp 1187-1195
    DOI: 10.1021/acs.jpca.9b10772
  1. 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., 142 (5), 2020, pp 2653-2664
    DOI: 10.1021/jacs.9b13050
  1. 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., 59 (3), 2020, pp 1633-1641
    DOI: 10.1021/acs.inorgchem.9b02660
  1. 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., 382, 2020, pp 165-172
    DOI: 10.1016/j.jcat.2019.11.031
  1. 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., 139, 2020, article no. 30
    DOI: 10.1007/s00214-019-2539-6
  1. 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., 22, 2020, pp 1847-1854
    DOI: 10.1039/C9CP05138D
  1. S. M. Pratik, L. Gagliardi, and C. J. Cramer, Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60, J. Phys. Chem. C, 124 (3), 2020, pp 1878-1887
    DOI: 10.1021/acs.jpcc.9b10834
  1. H. Q. Pham, M. R. Hermes, and L. Gagliardi, Periodic Electronic Structure Calculations With Density Matrix Embedding Theory, J. Chem. Theory Comput.,16 (1), 2020, pp 130-140
    DOI: 10.1021/acs.jctc.9b00939

2019

  1. D. Ess, L. Gagliardi, and S. Hammes-Schiffer, Introduction: Computational Design of Catalysts from Molecules to Materials, Chem. Rev., 119 (11), 2019, pp 6507-6508
    DOI: 10.1021/acs.chemrev.9b00296
  1. 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., 141 (45), 2019, pp 18142-18151
    DOI: 10.1021/jacs.9b08686
  1. 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, 123 (45), 2019, pp 9809-9817
    DOI: 10.1021/acs.jpca.9b08134
  1. 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., 15 (11), 2019, pp 5925-5964
    DOI: 10.1021/acs.jctc.9b00532
  1. 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., 9, 2019, pp 7003-7015
    DOI: 10.1039/C9CY01069F
  1. R. K. Carlson, D. G. Truhlar, and L. Gagliardi, On-Top Ratio for Atoms and Molecules, J. Phys. Chem. A, 123 (38), 2019, pp 8294-8304
    DOI: 10.1021/acs.jpca.9b04259
  1. 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., 141, 2019, pp 14603-14611
    DOI: 10.1021/jacs.9b04006
  1. 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., 10, 2019, pp 5507-5513
    DOI: 10.1021/acs.jpclett.9b02077
  1. 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., 138, 2019, article no. 107
    DOI: 10.1007/s00214-019-2498-y
  1. 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., 9, 2019, pp 8481-8502
    DOI: 10.1021/acscatal.9b01775
  1. 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., 141 (30), 2019, pp 11842-11846
    DOI: 10.1021/jacs.9b06187
  1. S. S. Dong, L. Gagliardi, and D. G. Truhlar, Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness, J. Chem. Theory Comput., 15 (8), 2019, pp 4591-4601
    DOI: 10.1021/acs.jctc.9b00549
  1. P. Sharma, D. R. Pahls, B. L. Ramirez, C. C. Lu, and L. Gagliardi, Multiple Bonds in Uranium–Transition Metal Complexes, Inorg. Chem., 58 (15), 2019, pp 10139-10147
    DOI: 10.1021/acs.inorgchem.9b01264
  1. 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., 21, 2019, pp 13486-13493
    DOI: 10.1039/C9CP02240F
  1. 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., 15 (7), 2019, pp 4208-4217
    DOI: 10.1021/acs.jctc.9b00274
  1. 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, 11, 2019, pp 11173-11182
    DOI: 10.1039/C9NR01645G
  1. H. Demir, S. J. 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, 123 (20), 2019, pp 12935-12946
    DOI: 10.1021/acs.jpcc.9b02848
  1. 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, 123 (18), 2019, pp 11899–11907
    DOI: 10.1021/acs.jpcc.9b00222
  1. 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., 58 (9), 2019, pp 6199–6214
    DOI: 10.1021/acs.inorgchem.9b00442
  1. 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., 141 (12), 2019, pp 5005–5013
    DOI: 10.1021/jacs.9b00654
  1. 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., 150, article no. 104103, 2019
    DOI: 10.1063/1.5061746
  1. 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, 123 (10), 2019, pp 2049–2057
    DOI: 10.1021/acs.jpca.8b12440
  1. 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, 123 (10), 2019, pp 2100–2106
    DOI: 10.1021/acs.jpca.9b01301
  1. 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, 123 (15), 2019, pp 3389–3394
    DOI: 10.1021/acs.jpca.8b12479
  1. 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., 31 (5), 2019, pp 1655–1663
    DOI: 10.1021/acs.chemmater.8b05037
  1. 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., 15 (3), 2019, pp 1915–1923
    DOI: 10.1021/acs.jctc.8b01069
  1. 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., 10, 2019, pp 3375–3384
    DOI: 10.1039/C8SC04712J
  1. 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., 10 (4), 2019, pp 799–805
    DOI: 10.1021/acs.jpclett.8b03846
  1. 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., 141, 2019,pp 2356–2366
    DOI: 10.1021/jacs.8b10251
  1. 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., 9, 2019, pp 2870–2879
    DOI: 10.1021/acscatal.8b04813
  1. 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., 15, 2019, pp 972–986
    DOI: 10.1021/acs.jctc.8b01009
  1. 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., 10, 2019, pp 1716-1723
    DOI: 10.1039/C8SC03569E

2018

  1. 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., 10, 2018, pp 75–81
    DOI: 10.1021/acs.jpclett.8b03277
  1. 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., 140, 2018, pp 15309–15318
    DOI: 10.1021/jacs.8b08550
  1. 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., 57, 2018, pp 13246–13251
    DOI: 10.1021/acs.inorgchem.8b01748
  1. 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., 140, 2018, pp 11174–11178
    DOI: 10.1021/jacs.8b06006
  1. P. Sharma, D. G. Truhlar, and L. Gagliardi, Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4, J. Chem. Phys., 148, article no. 124305, 2018
    DOI: 10.1063/1.5021185
  1. 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. Rev118, 2018, pp 7249–7292
    DOI: 10.1021/acs.chemrev.8b00193
  1. A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, State-interaction pair-density functional theory, J. Chem. Phys., 149, article no. 024106, 2018
    DOI: 10.1063/1.5036727
  1. C. A. Gaggioli and L. Gagliardi, Theoretical Investigation of Plutonium-Based Single-Molecule Magnets, Inorg. Chem., 57, 2018, pp 8098–8105
    DOI: 10.1021/acs.inorgchem.8b00170
  1. 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, 122, 2018, pp 5742–5749
    DOI: 10.1021/acs.jpca.7b12366
  1. X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Cerium Metal–Organic Framework for Photocatalysis, J. Am. Chem. Soc., 140, 2018, pp 7904–7912
    DOI: 10.1021/jacs.8b03613
  1. 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, Nature Comm., 9, article no. 2097, 2018
    DOI: 10.1038/s41467-018-04560-7
  1. S. Stoneburner and L. Gagliardi, Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening, J. Phys. Chem. C, 122, 2018, pp 22345–22351
    DOI: 10.1021/acs.jpcc.8b03599
  1. X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms, Molecules, 23, article no. 1309, 2018
    DOI: 10.3390/molecules23061309
  1. 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, 122, 2018, pp 12061–12070
    DOI: 10.1021/acs.jpcc.8b01844
  1. 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: where are the valence electrons?, Angew. Chem. Int. Ed., 57, 2018, pp 7815–7819
    DOI: 10.1002/anie.201803356
  1. 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., 57, 2018, pp 5514–5525
    DOI: 10.1021/acs.inorgchem.8b00474
  1. 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., 8, 2018, pp 4955–4968
    DOI: 10.1021/acscatal.8b00803
  1. 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 CsMI3Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba), J. Phys. Chem. C, 122, 2018, pp 7838–7848
    DOI: 10.1021/acs.jpcc.8b00226
  1. 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., 14, 2018, pp 2017–2025
    DOI: 10.1021/acs.jctc.8b00032
  1. 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., 14, 2018, pp 1960–1968
    DOI: 10.1021/acs.jctc.7b01248
  1. 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., 8, 2018, pp 2864–2869
    DOI: 10.1021/acscatal.8b00012
  1. D. Yang, M. A. Ortuño, V. Bernales, C. J. Cramer, L. Gagliardi, and B. C. Gates, Structure and dynamics of Zr6O8 metal–organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction, J. Am. Chem. Soc., 140, 2018, pp 3751–3759
    DOI: 10.1021/jacs.7b13330
  1. J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization, J. Catal., 360, 2018, pp 160-167
    DOI: 10.1016/j.jcat.2017.12.007
  1. S. Pellizzeri, M. Barona, V. Bernales, P. Miró, 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, 312, 2018, pp 149–157
    DOI: 10.1016/j.cattod.2018.02.024
  1. S. S. Dong, L. Gagliardi, and D. G. Truhlar, Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory, Phys. Chem. Chem. Phys., 20, 2018, pp 7265-7276
    DOI: 10.1039/C7CP07275A
  1. S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, MC-PDFT can calculate singlet–triplet splittings of organic diradicals, J. Chem. Phys., 148, 2018, 064108
    DOI: 10.1063/1.5017132
  1. P. Sharma, D. G. Truhlar, and L. Gagliardi, Active Space Dependence in Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 14, 2018, pp 660–669
    DOI: 10.1021/acs.jctc.7b01052
  1. B. Yang, L. Gagliardi and D. G. Truhlar, Transition States of Spin-Forbidden Reactions, Phys. Chem. Chem. Phys., 20, 2018, pp 4129–4136
    DOI: 10.1039/C7CP07227A
  1. V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, and L. Gagliardi, Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis, ACS Cent. Sci., 4, 2018, pp 5–19
    DOI: 10.1021/acscentsci.7b00500
  1. A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic Gradients for Complete Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 14, 2018, pp 126–138
    DOI: 10.1021/acs.jctc.7b00967
  1. X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000, Phys. Chem. Chem. Phys., 20, 2018, p 1778
    DOI: 10.1039/C7CP06751H

2017

  1. K. Sharkas, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe, J. Chem. Phys. A, 121, 2017, pp 9392–9400
    DOI: 10.1021/acs.jpca.7b09779
  1. K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, and W. A. de Jong, Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations, J. Chem. Phys., 147, 2017, 184111
    DOI: 10.1063/1.4989858
  1. J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error, J. Phys. Chem. Lett., 8, 2017, pp 5616–5620
    DOI: 10.1021/acs.jpclett.7b02705
  1. J. J. Bao, L. Gagliardi, and D. G. Truhlar, Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN, Phys. Chem. Chem. Phys., 19, 2017, 30089-30096
    DOI: 10.1039/C7CP05156E
  1. S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi, Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data, J. Chem. Phys.,147, 2017, 164120
    DOI: 10.1063/1.4998256
  1. R. C. Cammarota, M. V. Vollmer, J. Xie, J. Ye, J. C. Linehan, S. A. Burgess, A. M. Appel, L. Gagliardi, and C. C. Lu, A Bimetallic Nickel–Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride, J. Am. Chem. Soc.,139, 2017, pp 14244–14250
    DOI: 10.1021/jacs.7b07911
  1. J. Ye, L. Gagliardi, C.J. Cramer, and D.G. Truhlar, Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization, J. Catal., 354, 2017, pp 278-286
    DOI: 10.1016/j.jcat.2017.08.011
  1. K. Vogiatzis, G. Li, E. J. M. Hensen, L. Gagliardi, and E. Pidko, The Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation , J. Phys. Chem. C, 121, 2017, pp 22295–22302
    DOI: 10.1021/acs.jpcc.7b08714
  1. S. Ghosh, A. Andersen, L. Gagliardi, C. Cramer, and N. Govind, Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians, J. Chem. Theory Comput., 13, 2017, pp 4410–4420
    DOI: 10.1021/acs.jctc.7b00618
  1. J. G. Vitillo, B. Smit, and L. Gagliardi, Introduction: Carbon Capture and Separation, Chem. Rev., 117, 2017, pp 9521–9523
    DOI: 10.1021/acs.chemrev.7b00403
  1. D. R. Pahls, M. A. Ortuño, P. H. Winegar, C. J. Cramer, and L. Gagliardi, Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation, Inorg. Chem., 56, 2017, pp 8739–8743
    DOI: 10.1021/acs.inorgchem.7b01334
  1. A. E. Platero-Prats, A. B. League, V. Bernales, J. Ye, L. C. Gallington, A. Vjunov, N. M. Schweitzer, Z. Li, J. Zheng, B. L. Mehdi, A. J. Stevens, A. Dohnalkova, M. Balasubramanian, O. K. Farha, J. T. Hupp, N. D. Browning, J. L. Fulton, D. M. Camaioni, J. A. Lercher, D. G. Truhlar, L. Gagliardi, C. J. Cramer, and K. W. Chapman, Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires, J. Am. Chem. Soc., 139, 2017, pp 10410–10418
    DOI: 10.1021/jacs.7b04997
  1. D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit, Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks, J. Phys. Chem. C, 121, 2017, pp 15135–15144
    DOI: 10.1021/acs.jpcc.7b02302
  1. R. K. Carlson , D. G. Truhlar, and L. Gagliardi, On-Top Pair Density as a Measure of Left–Right Correlation in Bond Breaking, J. Phys. Chem. A, 121, 2017, pp 5540–5547
    DOI: 10.1021/acs.jpca.7b04259
  1. T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D. R. Pahls, J. L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B. L. Mehdi, N. D. Browning, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher, Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework, J. Am. Chem. Soc., 139, 2017, pp 10294–10301
    DOI: 10.1021/jacs.7b02936
  1. V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B. C. Gates, and L. Gagliardi, Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization, ACS Appl. Mater. Interfaces, 9, 2017, pp 33511–33520
    DOI: 10.1021/acsami.7b03858
  1. N. H. Anderson, J. Xie, D. Ray, M. Zeller, L. Gagliardi and S. C. Bart, Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions, Nat. Chem., 9, 2017, pp 850–855
    DOI: 10.1038/nchem.2767
  1. S. J. Stoneburner, V. Livermore, M. E. McGreal, D. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi, Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation, J. Phys. Chem. C, 121, 2017, pp 10463–10469
    DOI: 10.1021/acs.jpcc.7b02685
  1. L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini, Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost, J. Phys. Chem. Lett., 8, 2017, pp 2026–2030
    DOI: 10.1021/acs.jpclett.7b00570
  1. D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates and L. Gagliardi, Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium, Faraday Discuss., 201, 2017, pp 195-206
    DOI: 10.1039/C7FD00031F
  1. M. Spivak, K. D. Vogiatzis, C. J. Cramer, C. de Graaf, and L. Gagliardi, Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium, J. Phys. Chem. A, 8, 2017, pp 1726-1733
    DOI: 10.1021/acs.jpca.6b10933
  1. S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems, Chem. Sci., 8, 2017, pp 2741-2750
    DOI: 10.1039/C6SC05036K
  1. M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A. E. Platero-Prats, I. S. Kim., J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid, Chem. Mater., 29, 2017, pp 1058–1068
    DOI: 10.1021/acs.chemmater.6b03880
  1. W. A. Ogden, S. Ghosh, M. J. Bruzek, K. A. McGarry, L. Balhorn, V. Young Jr., L. J. Purvis, S. E. Wegwerth, Zhuoran Zhang, N. A. Serratore, C. J. Cramer, L. Gagliardi, and C. J. Douglas, Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives, Cryst. Growth Des., 17, 2017, pp 643–658
    DOI: 10.1021/acs.cgd.6b01497
  1. A. M. Sand, D. G. Truhlar, and L. Gagliardi, Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene, J. Chem. Phys., 146, 2017, 034101
    DOI: 10.1063/1.4973709
  1. M. Dembowski, V. Bernales, J. Qiu, S. Hickam, G. Gaspar, L. Gagliardi, and P. C. Burns, Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes, Inorg. Chem., 56, 2017, pp 1574–1580
    DOI: 10.1021/acs.inorgchem.6b02666
  1. K. M. Peruski, V. Bernales, M. Dembowski, H. L. Lobeck, K. L. Pellegrini, G. E. Sigmon, S. Hickam, C. M. Wallace, J. E. S. Szymanowski, E. Balboni, L. Gagliardi, and P. C. Burns, Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer, Inorg. Chem., 56, 2017, pp 1333–1339
    DOI: 10.1021/acs.inorgchem.6b02435
  1. J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs, J. Chem. Theory Comput., 13, 2017, pp 616–626
    DOI: 10.1021/acs.jctc.6b01102
  1. L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao, Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems, Acc. Chem. Res., 50, 2017, pp 66–73
    DOI: 10.1021/acs.accounts.6b00471
  1. Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A. E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature, ACS Cent. Sci., 3, 2017, pp 31-38
    DOI: 10.1021/acscentsci.6b00290

2016

  1. K. Kusler, S. O. Odoh, A. Silakov, M. F. Poyton, S. Pullanchery, P. S. Cremer, and L. Gagliardi, What Is the Preferred Conformation of Phosphatidylserine–Copper(II) Complexes? A Combined Theoretical and Experimental Investigation, J. Phys. Chem. B, 120, 2016, pp 12883–12889
    DOI: 10.1021/acs.jpcb.6b10675
  1. C. Gimbert-Suriñach, D. Moonshiram, L. Francàs, N. Planas, V. Bernales, F. Bozoglian, A. Guda, L. Mognon, I. López, M. Asmaul Hoque, L. Gagliardi, C. J. Cramer, and A. Llobet, Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 138, 2016, pp 15291–15294
    DOI: 10.1021/jacs.6b08532
  1. D. Yang, V. Bernales, T. Islamoglu, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000, J. Am. Chem. Soc., 138, 2016, pp 15189–15196
    DOI: 10.1021/jacs.6b08273
  1. T. Chen, X. Lei, H. Demir, C. J. Cramer, L. Gagliardi, and S. J. Guy, MOF: creating an educational game on nanotechnology through simulation-driven optimization, MIG ’16 Proceedings of the 9th International Conference on Motion in Games, pp 39-48
    DOI: 10.1145/2994258.2994267
  1. H. Noh, Y. Cui, A W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation, J. Am. Chem. Soc., 138, 2016, pp 14720–14726
    DOI: 10.1021/jacs.6b08898
  1. M. Ortuño, V. Bernales, L. Gagliardi, and C. Cramer, Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation, J. Phys. Chem. C, 120, 2016, pp 24697–24705
    DOI: 10.1021/acs.jpcc.6b06381
  1. V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization, J. Phys. Chem. C, 120, 2016, pp 23576–23583
    DOI: 10.1021/acs.jpcc.6b07362
  1. I. S. Kim, O. K. Farha, J. T. Hupp, L. Gagliardi, K. W. Chapman, C. Cramer and A. B. F. Martinson, A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition, ECS Trans, 75, (6), 2016, pp 93-99
    DOI: 0.1149/07506.0093ecst
  1. D. L. Miller, R. B. Siedschlag, L. J. Clouston, V. G. Young Jr., Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States, Inorg. Chem., 55 (19), 2016, pp 9725–9735
    DOI: 10.1021/acs.inorgchem.6b01487
  1. A. B. Thompson, D. R. Pahls, V. Bernales, L. C. Gallington, C. D. Malonzo, T. Webber, S. J. Tereniak, T. C. Wang, S. P. Desai, Z. Li, I. S. Kim, L. Gagliardi, R. L. Penn, K. W. Chapman, A. Stein, O. K. Farha, J. T. Hupp, A. B. F. Martinson, and C. C. Lu, Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support, Chem. Mater., 28 (18), 2016, pp 6753–6762
    DOI: 10.1021/acs.chemmater.6b03244
  1. K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi, Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis, J. Phys. Chem. C, 120 (33), 2016, pp 18707-18712
    DOI: 10.1021/acs.jpcc.6b07115
  1. J. L. Bao, A. Sand, L. Gagliardi, and D. Truhlar, Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals, J. Chem. Theory Comput., 12 (9), 2016, pp 4274-4283.
    DOI: 10.1021/acs.jctc.6b00569
  1. D. Ma, G. Li Manni, J. Olsen, and L. Gagliardi, Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions, J. Chem. Theory Comput., 12, 2016, pp 3208-3213
    DOI: 10.1021/acs.jctc.6b00382
  1. J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, J. I. Siepmann, O. K. Farha, and L. Gagliardi, CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba), J. Phys. Chem. C, 120, 2016, pp 12819-12830
    DOI: 10.1021/acs.jpcc.6b02235
  1. D. J. Xiao, M. I. Gonzalez, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, and J. R. Long, Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks, J. Am. Chem. Soc., 138, 2016, pp 7161-7170
    DOI: 10.1021/jacs.6b03680
  1. C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar, The DQ and DQΦ electronic structure diabatization methods: Validation for general applications, J. Chem. Phys., 144, 2016, pp 194101
    DOI: 10.1063/1.4948728
  1. M. Yabushita, P. Li, V. Bernales, H. Kobayashi, A. Fukuoka, L. Gagliardi, O. K. Farha, and A. Katz, Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework, Chem. Commun., 52, 2016, pp 7094-7097
    DOI: 10.1039/c6cc03266d
  1. J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi, Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O, Inorg. Chem., 55, 2016, pp 4924-4934
    DOI: 10.1021/acs.inorgchem.6b00467
  1. D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling, ACS Nano, 10, 2016, pp 4372-4383.
    DOI: 10.1021/acsnano.5b08126
  1. S. O. Odoh, J. Shamblin, C. A. Colla, S. Hickam, H. L. Lobeck, R. A. K. Lopez, T. Olds, J. E. S. Szymanowski, G. E. Sigmon, J. Neuefeind, W. H. Casey, M. Lang, L. Gagliardi, and P. C. Burns, Structure and Reactivity of X‑ray Amorphous Uranyl Peroxide, U2O7, Inorg. Chem., 55, 2016, pp 3541-3546.
    DOI: 10.1021/acs.inorgchem.6b00017
  1. P. L. Dunn, R. K. Carlson, L. Gagliardi, and I. Tonks, Structure and Bonding of Group 4-Nickel Heterobimetallics Supported by 2-(diphenylphosphino)pyrrolide Ligands, Dalton Trans., 45, 2016, pp 9892-9901.
    DOI: 10.1039/C6DT00431H
  1. C. D. Malonzo, S. M. Shaker, L. Ren, S. D. Prinslow, A. E. Platero-Prats, L. C. Gallington, J. Borycz, A. B. Thompson, T. C. Wang, O. K. Farha, J. T. Hupp, C. C. Lu, K. W. Chapman, J. C. Myers, R. L. Penn, L. Gagliardi, M. Tsapatsis, A. Stein, Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting, J. Am. Chem. Soc., 138, 2016, pp 2739-2748.
    DOI: 10.1021/jacs.5b12688
  1. Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. B. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, O. K. Farha, Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework, J. Am. Chem. Soc., 138, 2016, pp 1977-1982.
    DOI: 10.1021/jacs.5b12515
  1. C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Function Is as Accurate as CASPT2 for Electronic Excitation, J. Phys. Chem. Lett., 7, 2016, pp 586-591.
    DOI: 10.1021/acs.jpclett.5b02773
  1. D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning Zr6 MOF Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts, ACS Catalysis, 6, 2016, pp 235-247.
    DOI: 10.1021/acscatal.5b02243
  1. S. O. Odoh, G. L. Manni, R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Separated-pair approximation and separated-pair pair-density functional theory, Chem. Sci., 7, 2016, pp 2399-2413.
    DOI: 10.1039/c5sc03321g
  1. F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galvan, N. Ferre, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Malmqvist, T. Muller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Marti, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lindh, MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table, J. Comput. Chem., (37), 5, 2016, pp 506-541.
    DOI: 10.1002/jcc.24221

2015

  1. L.J. Clouston, V. Bernales, R. C. Cammarota, R. K. Carlson, E. Bill, L. Gagliardi, and C. C. Lu, Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel, Inorg.Chem., 54 (24), 2015, pp 11669-11679.
    DOI: 10.1021/acs.inorgchem.5b01631
  1. G. Li, N. Govind, M. A. Ratner, C. J. Cramer, and L. Gagliardi, Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems, J. Phys. Chem. Lett., 6 (24), 2015, pp 4889-4897.
    DOI: 10.1021/acs.jpclett.5b02154
  1. C. E. Smith, S. O Odoh, S. Ghosh, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiopene-Containing Π-Conjugated Molecular Wires, J. Am. Chem. Soc., 137 (50), 2015, pp 15732-15741.
    DOI: 10.1021/jacs.5b07400
  1. J. M. Stauber, E. D. Bloch, K. D. Vogiatzis, S. L. Zheng, R. G. Hadt, D. Hayes, L. X. Chen, L. Gagliardi, D. G. Nocera and C. C. Cummins, Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co−O−Co Unit, J. Am. Chem. Soc., 137 (49), 2015, pp 15354-15357.
    DOI: 10.1021/jacs.5b09827
  1. R.J. Eisenhart, R. K. Carlson, L. J. Clouston, V. G. Young Jr., Y. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes, Inorg. Chem., 54 (23), 2015, pp 11330-11338.
    DOI: 10.1021/acs.inorgchem.5b01950
  1. R. C. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M.. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha, Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework, J. Am. Chem. Soc., 137 (50), 2015, pp 15680-15683.
    DOI: 10.1021/jacs.5b11350
  1. C. E. Hoyer, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions, J. Phys. Chem. Lett., (6), 2015, pp 4184-4188.
    DOI: 10.1021/acs.jpclett.5b01888
  1. R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi, Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes? J. Chem. Theory Comput., 11 (9), 2015, pp 4093-4101.
    DOI: 10.1021/acs.jctc.5b00412
  1. R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–, J. Chem. Theory Comput., 11 (9), 2015, pp 4077-4085.
    DOI: 10.1021/acs.jctc.5b00609
  1. R. J. Eisenhart, P. A. Rudd, N. Planas, D. W. Boyce, R. K. Carlson, W. B. Tolman, E. Bill, L. Gagliardi, and C. C. Lu, Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping, Inorg. Chem., 54 (15), 2015, pp 7579-7592.
    DOI: 10.1021/acs.inorgchem.5b01163
  1. S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer, J. Chem. Theory Comput., 11 (8), 2015,pp 3643-3649.
    DOI: 10.1021/acs.jctc.5b00456
  1. B. Vlaisavljevich, S. Odoh, S. Schnell, A. Dzubak, K. Lee, N. Planas, J. Neaton, L. Gagliardi, and B. Smit, CO2 Induced Phase Transitions in Diamine-appended Metal-organic Frameworks, Chem. Sci., 6, 2015, pp 5177-5185.
    DOI: 10.1039/c5sc01828e
  1. I. S. Kim, J. Borycz, A. Platero-Plats, S. Tussupbayev, T. Wang, O. Farha, J. Hupp, L. Gagliardi, K. Chapman, C. Cramer, and A. Martinson, Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition, Chem. Mater., 27 (13), 2015, pp 4772-4778.
    DOI: 10.1021/acs.chemmater.5b01560
  1. L. Clouston, V. Bernales, R. Carlson, L. Gagliardi, and C. Lu, Bimetallic cobalt-dinitrogen complexes: impact of the supporting metal on N2 activation, Inorg. Chem., 54 (19), 2015, pp 9263-9270.
    DOI: 10.1021/acs.inorgchem.5b00983
  1. E. Haldoupis, J. Borycz, H. Shi, K. D. Vogiatzis, P. Bai, W. L. Queen, L. Gagliardi, and J. I. Siepmann, Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu), J. Phys. Chem. C., 119 (28), 2015, pp 16058-16071.
    DOI: 10.1021/acs.jpcc.5b03700
  1. D. Yang, S. O. Odoh, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000 and UiO-66-Supported Iridium Complexes, J. Am. Chem. Soc., 137, 2015, pp 7391-7396.
    DOI: 10.1021/jacs.5b02956
  1. K. D. Vogiatzis, G. Li Manni, S. J. Stoneburner, D. Ma , and L. Gagliardi, Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study, J. Chem. Theory Comput., 11 (7), 2015, pp 3010-3021.
    DOI: 10.1021/acs.jctc.5b00191
  1. J. Qiu, B. Vlaisavljevich, L. Jouffret, K. Nguyen, J. E. S. Szymanowski, L. Gagliardi, and P. C. Burns, Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers, Inorg. Chem., 54, 2015, pp 4445-4455.
    DOI: 10.1021/acs.inorgchem.5b00248
  1. S. O. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks, Chem. Rev., 115, 2015, pp 6051-6111.
    DOI: 10.1021/cr500551h
  1. P. Verma, K. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar, Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc), J. Am. Chem. Soc., 137, 2015, pp 5770-5781.
    DOI: 10.1021/jacs.5b00382
  1. N. H. Anderson, S. O. Odoh, U. J. Williams, A. J. Lewis, G. L. Wagner, J. L. Pacheco, S. A. Kozimor, L. Gagliardi, E. J. Schelter, and S. C. Bart, Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer, J. Am. Chem. Soc., 137, 2015, pp 4690-4700.
    DOI: 10.1021/ja511867a
  1. R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, and C. C. Lu, Catalytic Silylation of Dinitrogen with a Dicobalt Complex, J. Am. Chem. Soc., 137, 2015, pp 4638-4641.
    DOI: 10.1021/jacs.5b01445
  1. T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocellà, F. Giordanino, S. O. Odoh, W. S. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, J. R. Long, Cooperative insertion of CO2 in diamine-appended metal-organic frameworks, Nature, 519, 2015, pp 303-308.
    DOI: 10.1038/nature14327
  1. A. Kovacs, R. J. M. Konings, J. K. Gibson, I. Infante, and L. Gagliardi, Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides, Chem. Rev., 115 (4), 2015, pp 1725-1759.
    DOI: 10.1021/cr500426s
  1. R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics, J. Chem. Theory Comput., 11 (1), 2015, pp 82-90.
    DOI: 10.1021/ct5008235
  1. R. Eisenhart, R. Carlson, K. Boyle, L. Gagliardi, and C. Lu, Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel, Inorg. Chim. Acta., 424, 2015, pp 336-344.
    DOI: 10.1016/j.ica.2014.10.013
  1. D. Semrouni, C. J. Cramer, and L. Gagliardi, AMOEBA Force Field Parameterization of the Azabenzenes, Theor. Chem. Acc., 134, 2015, pp 1590.
    DOI: 10.1007/s00214-014-1590-6

2014

  1. S. Odoh, G. Bondarevsky, J. Karpus, Q. Cui, C. He, R. Spezia, L. Gagliardi, UO22+Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity, J. Am. Chem. Soc., 136, 2014, pp 17484-17494.
    DOI: 10.1021/ja5087563
  1. C. Hoyer, G. Li Manni, D.G. Truhlar, L. Gagliardi, Controversial electronic structures and energies of Fe2, Fe+2, and Fe2 resolved by RASPT2 calculations, J. Chem. Phys., 141, 2014, pp 204309
    DOI: 10.1063/1.4901718
  1. S. Odoh, M. W. Deem, L. Gagliardi, Preferential Location of Germanium in the UTL and IPC-2a Zeolites, J. Phys. Chem. C, 118 (46), 2014, pp 26939-26946
    DOI: 10.1021/jp510495w
  1. L. Luo, L. Balhorn, B. Vlaisavljevich, D. Ma, L. Gagliardi, D. C. Frisbie, Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires, J. Phys. Chem. C, 118 (46), 2014, pp 26485-26497
    DOI: 10.1021/jp507044nj
  1. N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, C. J. Cramer, Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000, J. Phys. Chem. Lett., 5, 2014, pp 3716-3723
    DOI: 10.1021/jz501899j
  1. T. K. Ronson, A. B. League, L. Gagliardi, C. J. Cramer, J. R. Nitschke, Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure during Guest Binding, J. Am. Chem. Soc., 136, 2014, pp 15615-15624
    DOI: 10.1021/ja507617h
  1. P. Miro, B. Vlaisavljevich, A. Dzubak, S. Hu., P.C. Burns, C.J. Cramer, R. Spezia, and L. Gagliardi, Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications, J. Phys. Chem. C, 118 (42), 2014, pp 24730-24740
    DOI: 10.1021/jp504147s
  1. C.E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Diabatization Based on the Dipole and Quadrupole: The DQ Method, J. Chem. Phys., 141, 2014, pp 114104
    DOI: 10.1063/1.4894472
  1. G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Multi-Configuration Pair-Density Functional Theory, J. Chem. Theory Comput., 10 (9), 2014, pp 3669-3690
    DOI: 10.1021/ct500483t
  1. N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart, Harnessing redox activity for the formation of uranium tris(imido) compounds, Nature Chemistry, 6, 2014, pp 919-916
    DOI: 10.1021/ct500483t
  1. E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 136 (30), 2014, pp 10752-10761
    DOI: 10.1021/ja505318p
  1. J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha, Are Zr6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse, Chem. Commun., 50, 2014, pp 8944-8946
    DOI: 10.1039/C4CC02401J
  1. L. Gagliardi, and E. Solomon, Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory, Inorg. Chem., 53 (13), 2014, pp 6357-6360
    DOI: 10.1021/ic5013654
  1. L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen, J. Phys. Chem. A, 118 (28), 2014,pp 5289-5303
    DOI: 10.1021/jp501637j
  1. D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites, Nature Chemistry, 6, 2014, pp 590-595
    DOI: 10.1038/nchem.1956
  1. D. W. Brogden, Y. Turov, M. Nippe, G. Li Manni, E. A. Hillard, R. Clérac, L. Gagliardi, and J. F. Berry, Oxidative Stretching of Metal–Metal Bonds to Their Limits, Inorg. Chem., 53 (9), 2014, pp 4777-4790
    DOI: 10.1021/ic5007204
  1. W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. Ronson, J. Nitschke, L. Gagliardi, and C. J. Cramer, Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems, Phys. Chem. Chem. Phys., 16, 2014, pp 10620-10628
    DOI: 10.1039/C4CP01478B
  1. J. Borycz, L-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C, 118 (23), 2014, pp 12230-12240
    DOI: 10.1021/jp500313j
  1. J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliardi, and C. Jones, A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds, J. Am. Chem. Soc., 136 (14), 2014, pp 5283-5286
    DOI: 10.1021/ja5021348
  1. M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt,Unusual structure, bonding and properties in a californium borate, Nature Chemistry, 6, 2014, pp 387-392
    DOI: 10.1038/nchem.1896
  1. L.-C.Lin, K. Lee, L. Gagliardi, J.B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks, J. Chem. Theory Comput., 10 (4), 2014, pp 1477-1488
    DOI: 10.1021/ct500094w
  1. R. Spezia, Y. Jeanvoine, C. Beuchat, L. Gagliardi and R. Vuilleumier, Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis, Phys. Chem. Chem. Phys., 16, 2014, pp 5824-5832
    DOI: 10.1039/C3CP54958E
  1. W. Meng , A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Empirical and Theoretical Insights into the Structural Features and Host-guest Chemistry of M8L4 Tube Architectures, J. Am. Chem. Soc., 136 (10), 2014, pp 3972-3980
    DOI: 10.1021/ja412964r
  1. T. Todorova, F. Poineau, P. M. Forster, L. Gagliardi, K. R. Czerwinski, A. P. Sattelberger, Molecular and Electronic Structure of Tc2(O2CCH3)2Cl4 Studied by Multiconfigurational Quantum Chemical Methods, Polyhedron, 70 (9), 2014, pp 144-147
    DOI: 10.1016/j.poly.2013.12.001
  1. K. Lee, W. Isley III, A. Dzubak, P. Verma, S. Stoneburner, L.-C. Lin, J. Howe, E. Bloch, D. Reed, M. Hudson, C. Brown, J. Long, J. Neaton, B. Smit, C. Cramer, D. Truhlar, L. Gagliardi, Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4, J. Am. Chem. Soc., 136 (2), 2014, pp 698-704
    DOI: 10.1021/ja4102979
  1. S. J. Tereniak, R. K. Carlson, L. J. Clouston, V. G. Young, Jr., E. Bill, R. Maurice, Y.-S.Cheng, H. J. Kime L. Gagliardi, C. C Lu, Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt, J. Am. Chem. Soc., 136 (5), 2014, pp 1842-1855
    DOI: 10.1021/ja409016w

2013

  1. M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim and L. Gagliardi, Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods, J. Chem. Theory Comput., 9 (12), 2013, pp 5277-5285
    DOI: 10.1021/ct400856g
  1. N. A. Siladke, C. L. Webster, J. R. Walensky, M. K. Takase, J. W. Ziller, D. J. Grant, L. Gagliardi, and W J. Evans, Actinide Metallocene Hydride Chemistry: C−H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ‐η5‐C5Me3H(CH2)-κC]2− Tuck-over Ligands in a Tetrathorium Octahydride Complex, Organometallics, 32 (21), 2013, pp 6522-6531
    DOI: 10.1021/om4008482
  1. C. C. L. Pereira, R. Maurice, A. F. Lucena, S. Hu, A. P. Gonçalves, J. Marçalo, J. K. Gibson, L. Andrews, L. Gagliardi, Thorium and uranium carbide cluster cations in the gas phase: Similarities and differences between Th and U, Inorg. Chem., 24, 2013, pp 10968-10975
    DOI: 10.1021/ic401058b
  1. L. Andrews, X. Wang, Y. Gong, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1-5 and NU(NN)1-6Complexes in Solid Argon, Inorg. Chem., 52, 2013, pp 9989-9993
    DOI: 10.1021/ic401857u
  1. L. J. Clouston, R. B. Siedschlag, P. A. Rudd, N. Planas, S. Hu, A. D. Miller, L. Gagliardi, and C. C. Lu, Systematic Variation of Metal-Metal Bond Order in Metal- Chromium Complexes, J. Am. Chem. Soc., 135, 2013, pp 13142-13148
    DOI: 10.1021/ja406506m
  1. C. M. Zall, L. J. Clouston, V. G. Young, Jr., K. Ding, H. Jung Kim, D. Zherebetskyy, Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Mixed-Valent Dicobalt and Iron-Cobalt Complexes with High-Spin Configurations and Short Metal-Metal Bonds, Inorg. Chem., 52, 2013, pp 9216-9228
    DOI: 10.1021/ic400292g
  1. R. Maurice, P. Verma, J. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, L. Gagliardi, Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal-Organic Framework Fe2(dobdc), Inorg. Chem., 52, 2013, pp 9379-9389
    DOI: 10.1021/ic400953e
  1. A. Kovacs, I. Infante, L. Gagliardi, Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2, Structural Chemistry, 24, 2013, pp 917-925
    DOI: 10.1007/s11224-013-0251-z
  1. T. Ono, N. Planas, Pere Miro, M. Z. Ertem, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes, ChemCatChem, 5 (12), 2013, pp 3897-3903
    DOI: 10.1002/cctc.201300372
  1. G. Li Manni, D. Ma, F. Aquilante, Francesco, J. Olsen, L. Gagliardi, The SplitGAS method for strong correlation and the challenging case of Cr2, J. Chem. Theory Comput., 9, 2013, pp 3375-3384
    DOI: 10.1021/ct400046n
  1. D. Semrouni, W. C. Isley III, C. Clavaguera, J.-P. Dognon, C. J. Cramer, L. Gagliardi, Ab initio extension of the AMOEBA polarizable force field to Fe2+, J. Chem. Theory Comput., 9, 2013, pp 3062-3071
    DOI: 10.1021/ct400237r
  1. A. Noor, T. Bauer, T. K. Todorova, B. Weber, L. Gagliardi, R Kempe, A metal-metal quintuple bond and an alkane C-C bond can be of similar length, Chemistry A European Journal, 19, 2013, pp 9825-9832
    DOI: 10.1002/chem.201301240
  1. E. Johnstone, D. Grant, F. Poineau, L. Fox, P. Forster, L. Ma, L. Gagliardi, K. Czerwinski, A. Sattelberger, A Trigonal Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis, Crystallographic and Electronic Structure, Inorg. Chem., 52, 2013, pp 5660-5662
    DOI: 10.1021/ic400967k
  1. N. Planas, A. L. Dzubak, R. Poloni, L.-C. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi, The Mechanism of Carbon Dioxide Adsorption in an Alkylamine- Functionalized Metal-Organic Framework, J. Am. Chem. Soc., 135, 2013, pp 7402-7405
    DOI: 10.1021/ja4004766
  1. P. A. Rudd, N. Planas, E. Bill, L. Gagliardi C. C. Lu, Dinitrogen Activation at Iron and Cobalt Metallalumatranes, European Journal of Inorganic Chemistry, 22-23, 2013, pp 3898-3906
    DOI: 10.1002/ejic.201300272
  1. P. A. Rudd, S. Liu, N. Planas, E. Bill, L. Gagliardi C. C. Lu, Multiple Metal Bonds in Iron-Chromium Complexes, Angewandte Chemie International Edition, 52, 2013,pp 4449-4452
    DOI: 10.1002/anie.201208686
  1. B. Vlaisavljevich, P. L. Diaconescu, W. L. Lukens, Jr., L. Gagliardi C. C. Cummins, Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes, Organometallics, 32, 2013, pp 1341-1352
    DOI: 10.1021/om3010367
  1. B. Vlaisavljevich, P. Miro, D. Ma, G. E. Sigmon, P. C. Burns, C. J. Cramer, L. Gagliardi, Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions, Chemistry A European Journal, 19, 2013, pp 2937-2941
    DOI: 10.1002/chem.201204149
  1. A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi R. Spezia, M.-P. Gaigeot, R. Brennetot, Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation, International Journal of Mass Spectrometry, 334, 2013, pp 27-37
    DOI: 10.1016/j.ijms.2012.10.005

2012

  1. B. Vlaisavljevich, P. Miro’, D. Koballa, T. K. Todorova, S. R. Daly, G. S. Girolami, C. J. Cramer, and L. Gagliardi, Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study, J. Phys. Chem. C, 116, 2012, pp 23194-23200
    DOI: 10.1021/jp305691y
  1. M. Abe, H. Furunaga, D. Ma, L. Gagliardi, and G. J. Bodwell, Stretch Effects Induced by Molecular Strain on Weakening sigma-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals), The Journal of Organic Chemistry, 77, 2012,pp 7612-7619
    DOI: 10.1021/jo3016105
  1. A. L. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit & L. Gagliardi, Ab initio carbon capture in open-site metal-organic frameworks, Nature Chemistry, 4, 2012, pp 810-816
    DOI: 10.1038/nchem.1432
  1. P. Miro, Z. Weng, J. Ling, J. Qiu, P. C. Burns, L. Gagliardi, C. J. Cramer An Experimental and Computational Study of a new Wheel-shaped {[W5O21]3[(U(VI)O2)2(mu-O2)]3}30- Polyoxometalate, Inorg. Chem., 51 (16), 2012, pp 8784-8790
    DOI: 10.1021/ic3005536
  1. L. Fohlmeister, S. Liu, C. Schulten, B. Moubaraki, A. Stasch, J. D. Cashion, K. S. Murray, L. Gagliardi, C. Jones, Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short Fe-Fe Multiple Bond, Angewandte Chemie International Edition, 51 (33), 2012, 8294-8298
    DOI: 10.1002/anie.201203711
  1. D. J. Grant, Z. Weng, L. Jouffret, P. C. Burns, L. Gagliardi, Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters Inorg. Chem., 51 (14), 2012, pp 7801-7809
    DOI: 10.1021/ic3008574
  1. M. J. Polinski, D. J. Grant, S. Wang, E. V. Alekseev, J. N. Cross, E. M. Villa, W. Depmeier, L. Gagliardi, and T. E. Albrecht-Schmitt, Differentiating Between Trivalent Lanthanides and Actinides, J. Am. Chem. Soc., 134 (25), 2012, pp 10682-10692
    DOI: 10.1021/ja303804r
  1. J. Diwu, D. J. Grant, S. Wang, L. Gagliardi, and T. E. Albrecht-Schmitt, Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium, Inorg. Chem., 51 (12), 2012, pp 6906-6915
    DOI: 10.1021/ic300742p
  1. L. Vigara, M. Z. Ertem, N. Planas, F. Bozoglian, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, A. Llobet, Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+, Chemical Science, 3, 2012, pp 2576-2586
    DOI: 10.1039/C2SC20399E
  1. R. Spezia, C. Beuchat, R. Vuilleumier, P. D’Angelo, L. Gagliardi, Unravelling the Hydration Structure of ThX4 (X=Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-Ray Absorption Spectroscopy, J. Phys. Chem. B, 116 (22), 2012,pp 6465-6475
    DOI: 10.1021/jp210350b
  1. D. J. Grant, T. J. Stewart, R. Bau, K. A. Miller, S. A. Mason, M. Gutmann, G. J McIntyred, L. Gagliardi, and W. J. Evans, Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study, Inorg. Chem., 51 (6), 2012, pp 3613-3624
    DOI: 10.1021/ic202503h
  1. G. Li Manni, J. Walensky, S. J. Kraft W. P. Forrest, L. M.Perez, M. B. Hall, L. Gagliardi, and S. C. Bart, Computational Insights into Uranium Complexes Supported by 2 Redox-Active α-Diimine Ligands, Inorg. Chem., 51 (4), 2012, pp 2058-2064
    DOI: 10.1021/ic202522w
  1. M. Ertem, L. Gagliardi, C. J. Cramer, Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst, Chemical Science, 3, 2012, pp 1293-1299
    DOI: 10.1039/C2SC01030E
  1. F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski, Multi-configurational Quantum Chemistry Studies of the Tc2X8n- (X = Cl, Br; n = 2, 3) Anions. Crystallographic Structure of Octabromoditechnetate(3-), Dalton Transactions, 41, 2012, pp 2869-2872
    DOI: 10.1039/C2DT11952H
  1. C. M. Zall, D. Zherebetskyy, A. L. Dzubak, E. Bill, L. Gagliardi, C. C. Lu A Combined Spectroscopic and Computational Study of a High-spin S = 7/2 Diiron Complex with a Short Iron-Iron Bond, Inorg. Chem., 51 (1), 2012, pp 728-736
    DOI: 10.1021/ic202384b
  1. G. Li Manni, A. Dzubak, A. Mulla, D. W. Brogden, J. F. Berry, L. Gagliardi, Assessing Metal-Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: a Quantum Chemical Study Comparing DFT and Multireference Methods, Chemistry A European Journal, 18 (6), 2012, pp 1737-1749
    DOI: 10.1002/chem.201103096

2011

  1. P. Rudd, S. Liu, L. Gagliardi, V. Young, C. C. Lu, Metal-Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron, J. Am. Chem. Soc., 133 (51), 2011, pp 20724-20727
    DOI: 10.1021/ja2099744
  1. N. Planas, L. Vigara, C. Cady, P. Miro, P. Huang, L. Hammarström, S. Styring, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, A. Llobet, Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and its Photoisomerization Mechanism, Inorg. Chem., 50 (21), 2011, pp 11134-11142
    DOI: 10.1021/ic201686c
  1. R. Sarangi, L. Yang, S. Kohl, L. Gagliardi, C. J. Cramer, W. Tolman, E. Solomon, X-ray Absorption Spectroscopic and Computational Investigation of a Possible S…S Interaction in the [Cu3S2]3+ Core, J. Am. Chem. Soc., 133 (43), 2011, pp 17180-17191
    DOI: 10.1021/ja111323m
  1. N. Planas, T. Ono, L. Vaquer, P. Miró, J. Benet-Buchholz, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes, Phys. Chem. Chem. Phys., 13, 2011, pp 19480-19484
    DOI: 10.1039/C1CP22814E
  1. D. Ma, G. Li Manni, L. Gagliardi, The Generalized Active Space concept in Multiconfigurational Self-Consistent- Field methods, J. Chem. Phys., 135 (4), 2011, pp 044128
    DOI: 10.1063/1.3611401
  1. A. Ricks, L. Gagliardi, M. Duncan, Uranium Oxo- and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase, J. Phys. Chem. Lett., 2, 2011, pp 1662-1666
    DOI: 10.1021/jz2006868
  1. X. Wang, L. Andrews, D. Ma, L. Gagliardi, A. Gonçalves, C. Pereira, J. Marçalo, C. Godart, and B. Villeroy, Infrared Spectra and Quantum Chemical Calculations of the Uranium-Carbon Molecules UC, CUC, UCH, and U(CC)2, J. Chem. Phys., 134 (24), 2011, pp 244313
    DOI: 10.1063/1.3602325
  1. B. Vlaisavljevich, P. Miro’, C. J. Cramer, L. Gagliardi, I. Infante, S. T. Liddle, On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds, Chemistry A European Journal, 17 (30), 2011, pp 8424-8433
    DOI: 10.1002/chem.201100774
  1. X. Wang, L. Andrews, B. Vlaisavljevich and L. Gagliardi, Combined triple and double bonds to uranium: the NUNH uranimine nitride molecule prepared in solid argon, Inorg. Chem., 50, 2011, pp 3826-3831
    DOI: 10.1021/ic2003244
  1. B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovaks, D. Truhlar and L. Gagliardi, How accurate are electronic structure methods for actinoid chemistry? Theor. Chem. Acc., 129, 2011, pp 657-666
    DOI: 10.1007/s00214-011-0913-0
  1. G. Li Manni, F. Aquilante, and L. Gagliardi, Strong Correlation Treated via Effective Hamiltonians and Perturbation Theory, J. Chem. Phys., 134, 2011, pp 034114
    DOI: 10.1063/1.3532927
  1. V. Sauri, L. Serrano-Andres, A.R. Moughal Shahi, S. Vancoillie, K. Pierloot, and L. Gagliardi, Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: a Benchmark Study, J. Chem. Theory Comput., 7 (1), 2011, pp 153-168
    DOI: 10.1021/ct100478d
  1. L. Gagliardi, The Study of Actinide Chemistry with Multiconfigurational Quantum Chemical Methods, Int. J. Quantum Chem., 111 (13), 2011, pp 3302-3306
    DOI: 10.1002/qua.22992
  1. C. Jones, C. Schulten, L. Fohlmeister, A. Stasch, K. S. Murray, B. Moubaraki, S. Kohl, M. Z. Ertem, L. Gagliardi, C. J. Cramer, Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization and Reactivity Studies, Chemistry A European Journal, 17 (4), 2011, pp 1294-1303
    DOI: 10.1002/chem.201002388
  1. C. Jones, C. Schulten, L. Fohlmeister, A. Stasch, K. S. Murray, B. Moubaraki, S. Kohl, M. Z. Ertem, L. Gagliardi, C. J. Cramer, Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization and Reactivity Studies, Chemistry A European Journal, 17 (4), 2011, pp 1294-1303
    DOI: 10.1002/chem.201002388

2010 and earlier

  1. B. N. Briggs, D. R. McMillin, T. K. Todorova, L. Gagliardi, F., K. R. Czerwinski, and A. P. Sattelberger, First emission studies of Tc2X82- systems (X = Cl, Br), Dalton Trans., 39, 2010, pp 11322-11324
    DOI: 10.1039/C0DT00751J
  1. J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde and L. Gagliardi, Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (vol 128, 194315, 2008), J. Chem. Phys., 132 (19), 2010, pp 139901
    DOI: 10.1063/1.3372793
  1. C. Beuchat, R. Spezia, D. Hagberg, L. Gagliardi, The Hydration of Lanthanide-Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study, J. Phys. Chem. B, 14, 2010, pp 15590-15597
    DOI: 10.1021/jp105590h
  1. I. Infante, L. Andrews, X. Wang, L. Gagliardi, Noble gas matrices can change the electronic structure of trapped molecules: the UO2(Ng)2 [Ng=Ne, Ar] case, Chemistry A European Journal, 16 (43), 2010, pp 12804-12807
    DOI: 10.1002/chem.201002549
  1. B. Vlaisavljevich,, L. Gagliardi, P. C. Burns Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations J. Am. Chem. Soc., 132 (41), 2010, pp 14503-14508
    DOI: 10.1021/ja104964x
  1. B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, and I. Infante, U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation, Inorg. Chem., 49, 2010, pp 9230-9235
    DOI: 10.1021/ic100407e
  1. X. Sala; M. Z. Ertem; L. Vigara; T. K. Todorova; W. Chen; R. C. Rocha; F. Aquilante; C. J. Cramer; L. Gagliardi; and A. Llobet, The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited, Angewandte Chemie International Edition, 49, 2010, pp 7745-7747
    DOI: 10.1002/anie.201002398
  1. T. K. Todorova, L. Gagliardi J. R. Walensky, K. A. Miller and W. J. Evans, DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: how theory can help when X-ray analysis is inadequate, J. Am. Chem. Soc., 132 (35), 2010, pp 12397-12403
    DOI: 10.1021/ja103588w
  1. F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi A. P. Sattelberger and K. R. Czerwinski, Synthetic, Structural, Spectroscopic and Computational Studies of the Triply Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes, Inorg. Chem., 49, 2010, pp 6646-6654
    DOI: 10.1021/ic100641j
  1. G. La Macchia, G. Li Manni, T. K. Todorova, M. Brynda, F. Aquilante, B.O. Roos, and L. Gagliardi, On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds, Inorg. Chem., 49, 2010, pp 5216-5222
    DOI: 10.1021/ic100345b
  1. I. Infante, A. Kovacs, G. La Macchia, A. R. Moughal Shahi, J. K. Gibson, L. Gagliardi, Ionization energies for the actinide mono- and di-oxides series, from Th to Cm: theory versus experiment, J. Phys. Chem. A, 114, 2010, pp 6007-6015
    DOI: 10.1021/jp1016328
  1. S. R. Daly, P. M. B. Piccoli, A. J. Schultz, T. K. Todorova, L. Gagliardi, and G. S. Girolami, Synthesis and Properties of the First Fifteen Coordinate Complex. X-ray, Neutron Diffraction, and DFT Studies of the Thorium Aminodiboranate Th(H3BNMe2BH3)4, Angewandte Chemie International Edition, 49, 2010, pp 3379-3381
    DOI: 10.1002/anie.200905797
  1. T. Nakamura, L. Gagliardi, and M. Abe, Computational Study of the Cooperative Effects of Nitrogen and Silicon Atoms on the Singlet-Triplet Energy Spacing in 1,3-Diradicals and the Reactivity of their Singlet States, J. Phys. Org. Chem., 23, 2010, pp 300-307
    DOI: 10.1002/poc.1643
  1. H.-G. Cho, L. Andrews, B. Vlaisavljevich and L. Gagliardi, Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes, Organometallics, 28 (24), 2009, pp 6871-6879
    DOI: 10.1021/om900750t
  1. A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi, Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbon, Phys. Chem. Chem. Phys., 11, 2009, pp 10964-10972
    DOI: 10.1039/B912607D
  1. F. Bozoglian, S. Romain, M. Ertem, T. Todorova, J. Mola, C. Sens, M. Rodriguez, I. Romero, J. Benet-Buchholz, X. Fontrodona, C. Cramer, L. Gagliardi, and A. Llobet, The Ru-Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 141 (42), 2009, pp 15176-15187
    DOI: 10.1021/ja9036127
  1. H.-G. Cho, L. Andrews, B. Vlaisavljevich and L. Gagliardi, Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes, Organometallics, 28 (19), 2009, pp 5623-5632
    DOI: 10.1021/om900498m
  1. S.M. Huber, A. Rehaman Moughal Shahi, F. Aquilante, C.J. Cramer, and L. Gagliardi, What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate, J. Chem. Theory Comput., 5 (11), 2009, pp 2967-2976
    DOI: 10.1021/ct900282m
  1. C. Jones, C. Schulten, R.P. Rose, A. Stasch, S. Aldridge, W.D. Woodul, K.S. Murray, B. Moubaraki, M. Brynda, G. La Macchia, and L. Gagliardi, Amidinato– and Guanidinato–Cobalt(I) Complexes : Characterization of Exceptionally Short Co–Co Interactions, Angewandte Chemie International Edition, 48 (40), 2009, pp 7406-7410
    DOI: 10.1002/anie.200900780
  1. X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3), J. Phys. Chem. A, 113 (45), 2009, pp 12566-12572
    DOI: 10.1021/jp9043754
  1. T. Riis-Johannessen, N. Dalla Favera, T.K. Todorova, S.M. Huber, L. Gagliardi, and C. Piguet, Understanding, Controlling and Programming Cooperativity in Self-assembled Polynuclear Complexes in Solution, Chemistry – A European Journal, 15 (46), 2009, pp 12702-12718
    DOI: 10.1002/chem.200900904
  1. F. Aquilante, T.K. Todorova, L. Gagliardi, T.B. Pedersen and B.O. Roos Systematic truncation of the virtual space in multiconfigurational perturbation theory J. Chem. Phys., 131 (3), 2009, pp 34113
    DOI: 10.1063/1.3157463
  1. F. Poineau, L. Gagliardi, P.M. Forster, A.P. Sattelberger, and K.R. Czerwinski, Crystal Structure of Octabromoditechnetate(III) and a Multiconfigurational Quantum Chemical Study of the δ- δ* Transition in Quadruply Bonded [M2X8]2-Dimers (M = Tc, Re; X = Cl, Br), Dalton Transactions, 2009, pp 5954-5959
    DOI: 10.1039/b902106j
  1. F. Aquilante, T. Pedersen, L. Gagliardi, and R. Lindh, Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency, J. Chem. Phys., 130 (15), 2009, pp 154107
    DOI: 10.1063/1.3116784
  1. S.M. Huber, M.Z. Ertem, F. Aquilante, L. Gagliardi, W.B. Tolman, and C.J. Cramer, Generating CuII-Oxyl/CuIII-Oxo Species from CuI– α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity,Chemistry – A European Journal, 15 (19), 2009, pp 4886-4895
    DOI: 10.1002/chem.200802338
  1. M. Brynda, L. Gagliardi, and B.O. Roos, Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistry, Chem. Phys. Lett., 471 (1-3), 2009, pp 1-10
    DOI: 10.1016/j.cplett.2009.02.006
  1. I. Infante, L. Gagliardi, X. Wang, and L. Andrews, Binding motifs for lanthanide-hydrides: a combined experimental and theoretical study of the MHx(H2)yspecies (M= La-Gd; x=2-4; y=0-6), Journal of Physical Chemistry A, 113 (11), 2009,pp 2446-2455
    DOI: 10.1021/jp8099658
  1. T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke, The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands,International Journal of Quantum Chemistry, 109 (10), 2009, pp 2068-2079
    DOI: 10.1002/qua.22058
  1. G. La Macchia, F. Aquilante, V. Veryazov, B.O. Roos, and L. Gagliardi, Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds, Inorg. Chem., 47 (24), 2008,pp 11455-11457
    DOI: 10.1021/ic801537w
  1. G. La Macchia, I. Infante, J. Raab, J.K. Gibson, and L. Gagliardi, A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2, Phys. Chem. Chem. Phys., 10, 2008, pp 7278-7283
    DOI: 10.1039/b810744k
  1. T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke, A theoretical study of the gas-phase chemiionization reactions La + O and La + O2, J. Phys. Chem. A, 112 (34), 2008, pp 7825-7830
    DOI: 10.1021/jp804578d
  1. D. Schultz, F. Biaso, A. Rehaman Moughal Shahi, M. Geoffroy, K. Rissanen, L. Gagliardi, C.J. Cramer, and J.R. Nitschke, Helicate Extension as a Route to Molecular Wires, Chemistry – A European Journal, 14 (24), 2008, pp 7180-7185
    DOI: 10.1002/chem.200800503
  1. J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi, Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer, J. Chem. Phys., 128 (19), 2008, pp 194315
    DOI: 10.1063/1.2920480
  1. P.A. Malmqvist, K. Pierloot, A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi, The Restricted Active Space Followed by Second Order Perturbation Theory Method: Theory and Application to the Study of CuO2 and Cu2O2Systems, J. Chem. Phys., 128 (20), 2008, pp 204109
    DOI: 10.1063/1.2920188
  1. I. Infante, L. Gagliardi, and G. E. Scuseria, Is Fullerene C60 Large Enough to Host a Multiply Bonded Dimetal?, J. Am. Chem. Soc., 130 (23), 2008, pp 7459–7465
    DOI: 10.1021/ja800847j
  1. G. La Macchia, L. Gagliardi, P.P. Power, and M. Brynda, Large Differences in Secondary Metal – Arene Interactions in the Transition Metal Dimers ArMMAr (Ar = Terphenyl; M = Cr, Fe or Co): Implications for Cr-Cr Quintuple Bonding, J. Am. Chem. Soc., 130 (15), 2008, pp 5104-5114
    DOI: 10.1021/ja0771890
  1. C.J. Cramer, J.R. Gour, A. Kinal, M. Wloch, P. Piecuch, A. Rehaman Moughal Shahi, and L. Gagliardi, Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes, J. Phys. Chem. A, 112 (16), 2008, pp 3754-3767
    DOI: 10.1021/jp800627e
  1. G. Balazs, F.G.N. Cloke, L. Gagliardi, J.C. Green, A. Harrison, P.B. Hitchcock, A. Rehaman Moughal Shahi, and O.T. Summerscales, A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic and Theoretical Studies, Organometallics, 27 (9), 2008, pp 2013-2020
    DOI: 10.1021/om701153t
  1. X. Wang, L. Andrews, and L. Gagliardi, Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1-4) Complexes in Solid Neon and Hydrogen, J. Phys. Chem. A, 112 (8), 2008, pp 1754-1761
    DOI: 10.1021/jp710326k
  1. X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Infrared Spectra of the WH4(H2)4Complex in Solid Hydrogen, J. Am. Chem. Soc., 130 (6), 2008, pp 1972-1978
    DOI: 10.1021/ja077322o
  1. A. Kovacs, R.J.M. Konings, J. Raab, and L. Gagliardi, A theoretical study of AmOnand CmOn (n = 1, 2), Phys. Chem. Chem. Phys., 10, 2008, pp 1114-1117
    DOI: 10.1039/b714853d
  1. G. La Macchia, L. Gagliardi, G.S. Carlson, A.N. Jay, E. Davis, and C.J. Cramer, Theoretical prediction of linear free energy relationships using proton nucleomers, J. Phys. Org. Chem., 21 (2), 2008, pp 136-145
    DOI: 10.1002/poc.1297
  1. S. Hong, S.M. Huber, L. Gagliardi, C.J. Cramer, and W.B. Tolman, Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arene, J. Am. Chem. Soc., 129 (46), 2007, pp 14190-14192
    DOI: 10.1021/ja0760426
  1. D. Hagberg, E. Bednarz, N.M. Edelstein, and L. Gagliardi, A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water, J. Am. Chem. Soc., 129 (46), 2007, pp 14136-14137
    DOI: 10.1021/ja075489b
  1. L. Gagliardi, Transition Metal-and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods, in “Reviews in Computational Chemistry” Kenny B. Lipkowitz and Thomas R. Cundari, John Wiley & Sons, Inc., Hoboken, NJ, 25, 2007, pp 249-284
    DOI: 10.1021/ja075489b
  1. I. Infante, J. Raab, J.T. Lyon, B. Liang, L. Andrews, and L. Gagliardi, Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes J. Phys. Chem. A, 111 (47), 2007, pp 11996-12000
    DOI: 10.1021/jp076279o
  1. M. Hutin, C.J. Cramer, L. Gagliardi, A. Rehaman Moughal Shahi, G. Bernardinelli, R. Cerny and J.R Nitschke Self-sorting Subcomponent Rearrangement During Crystallization Journal of the American Chemical Society, 129 (28) , 2007, p8774-8780
  1. J. Raab, R.H. Lindh, X. Wang, L. Andrews, and L. Gagliardi, A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6, J. Phys. Chem. A, 111 (28), 2007, pp 6383-6387
    DOI: 10.1021/jp0713007
  1. A. Gaenko, A. Devarajan, L. Gagliardi, R. Lindh, and G. Orlandi, Ab initio study of the Z -E isomerization pathways of N-benzylideneaniline, Theoretical Chemistry Accounts, 118 (1), 2007, pp 271-279
    DOI: 10.1007/s00214-007-0319-1
  1. G. Ghigo, A. Rehaman Moughal Shahi, L. Gagliardi, L.M. Solstad, and C.J. Cramer, Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and Solution, J. Org. Chem., 72 (8), 2007, pp 2823-2831
    DOI: 10.1021/jo062420y
  1. B.O. Roos, A. Borin, and L. Gagliardi, The maximum multiplicity of the covalent chemical bond, Angewandte Chemie International Edition, 46 (9), 2007, pp 1469-1472
    DOI: 10.1002/anie.200603600
  1. L. Gagliardi, and B.O. Roos, Multiconfigurational quantum chemical methods for molecular systems containing actinides, Chem. Soc. Rev., 36 (6), 2007, pp 893-903
    DOI: 10.1039/b601115m
  1. A. Rehaman, L. Gagliardi, and P. Pyykkö, Pocket and Antipocket conformations for the CH4@C84 endohedral fullerene, International Journal of Quantum Chemistry, 107 (5), 2007, pp 1162-1169
    DOI: 10.1039/b601115m
  1. B.O. Roos, P.-A. Malmqvist and L. Gagliardi, Exploring the Actinide-Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2, J. Am. Chem. Soc., 128 (51), 2006, pp 17000-17006
    DOI: 10.1021/ja066615z
  1. L. Gagliardi and B.O. Roos, On the nature of the metal-metal multiple bond, in “Lecture Series on Computer and Computational Sciences” Brill Academic Publisher, 6, 2006, pp 6-22
  1. L. Gagliardi and C.J. Cramer, Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)], Inorg. Chem., 45 (23), 2006, pp 9442-9447
    DOI: 10.1021/ic061306v
  1. C.J. Cramer, A. Kinal, M. Wloch, P. Piecuch, and L. Gagliardi, Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models, J. Phys. Chem. A, 110 (40), 2006, pp 11557-11568
    DOI: 10.1021/jp064232h
  1. G. La Macchia, M. Brynda, and L. Gagliardi, Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1AgGround State, Angewandte Chemie International Edition, 45 (37), 2006, pp 6210-6213
    DOI: 10.1002/anie.200602280
  1. L. Gagliardi, Prediction of new inorganic molecules with quantum chemical methods, Theoretical Chemistry Accounts, 116 (1-3), 2006, pp 307-315
    DOI: 10.1002/anie.200602280
  1. A. Pigliucci, P. Nikolov, A. Rehaman, L. Gagliardi, C.J. Cramer, and E. Vauthey, Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence, J. Phys. Chem. A, 110 (33), 2006, pp 9988-9994
    DOI: 10.1021/jp063214x
  1. M. Brynda, L. Gagliardi, P.-O. Widmark, P.P. Power, and B.O. Roos, A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry, Angewandte Chemie International Edition, 45 (23), 2006, pp 3804-3807
    DOI: 10.1002/anie.200600110
  1. J.S. Ogden, J.M. Dyke, W. Levason, F. Ferrante, and L. Gagliardi, The Characterisation of Molecular Alkali-Metal Azides, Chemistry – A European Journal, 12 (13), 2006, pp 3580-35867
    DOI: 10.1002/chem.200501101
  1. C.J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini, and L. Gagliardi, Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues, Journal of Physical Chemistry A, 11 (5), 2006, pp 1991-2004
    DOI: 10.1021/jp056791e
  1. B.O. Roos and L. Gagliardi, Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be Stable, Inorg. Chem., 45 (2), 2006, pp 803-807
    DOI: 10.1021/ic051665a
  1. C.R. Kinsinger, B.F. Gherman, L. Gagliardi, and C.J. Cramer, How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model, J. Biol. Inorg. Chem., 10 (7), 2005, pp 778-789
    DOI: 10.1007/s00775-005-0026-0
  1. L. Gagliardi, Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage,J. Chem. Theory Comput., 1 (6), 2005, pp 1172-1175
    DOI: 10.1021/ct0501856
  1. F. Ferrante, L. Gagliardi, B.E. Bursten, and A.P. Sattelberger, Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M-M Bond Length and the δ→δ* Transition Energy, Inorg. Chem., 44 (34), 2005, pp 8476-8480
    DOI: 10.1021/ic050406i
  1. L. Gagliardi and B.O. Roos, Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond, Nature, 433 (7028), 2005, pp 848-851
    DOI: 10.1038/nature03249
  1. J. Paulovic, L. Gagliardi, J.M. Dyke, and K. Hirao, A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms, J. Chem. Phys., 122 (14), 2005, pp 144317
    DOI: 10.1063/1.1879832
  1. L. Gagliardi, P. Pyykkö, and B.O. Roos, A very short uranium-uranium bond: The predicted metastable U22+, Phys. Chem. Chem. Phys., 7 (12), 2005, pp 2415-2417
    DOI: 10.1039/b505593h
  1. G. Ghigo, M. Ciofalo, L. Gagliardi, G. La Manna, and C.J. Cramer, The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study, J. Phys. Org. Chem., 18 (11), 2005, pp 1099-1106
    DOI: 10.1002/poc.972
  1. L. Gagliardi, M.C. Heaven, J.W. Krogh, and B.O. Roos, The Electronic Spectrum of the UO2 Molecule, J. Am. Chem. Soc., 127 (1), 2005, pp 86-91
    DOI: 10.1021/ja044940l
  1. D. Hagberg, G. Karlström, B.O. Roos, and L. Gagliardi, The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study, J. Am. Chem. Soc., 127 (41), 2005, pp 14250-14256
    DOI: 10.1021/ja0526719
  1. L. Gagliardi and P. Pyykkö, Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems, Angewandte Chemie International Edition, 43 (12), 2004, pp 1573-1576
    DOI: 10.1002/anie.200353261
  1. A.J. Bell, A. Citra, J.M. Dyke, F. Ferrante, L. Gagliardi, and P. Watts, An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+, Phys. Chem. Chem. Phys., 6 (6), 2004, pp 1213-1218
    DOI: 10.1039/b315944b
  1. L. Gagliardi, G. Orlandi, F. Bernardi, A. Cembran, and M. Garavelli, A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization, Theoretical Chemistry Accounts, 111 (2-6), 2004, pp 363-372
    DOI: 10.1007/s00214-003-0528-1
  1. A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi, and G. Orlandi, On the Mechanism of the cis-trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1, J. Am. Chem. Soc., 126 (10), 2004, pp 3234-3243
    DOI: 10.1021/ja038327y
  1. J. Paulovic, L. Gagliardi, J.M. Dyke, and K. Hirao, The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study, J. Chem. Phys., 120 (21), 2004, pp 9998-10001
    DOI: 10.1063/1.1730034
  1. L. Gagliardi and P. Pyykkö, Study of the MAu6 (M=Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold, Phys. Chem. Chem. Phys., 6 (11), 2004, pp 2904-2906
    DOI: 10.1039/b404255g
  1. L. Gagliardi, R. Lindh, and G. Karlström, Local properties of quantum chemical systems: The LoProp approach, J. Chem. Phys., 121 (10), 2004, pp 4494-4500
    DOI: 10.1063/1.1778131
  1. L. Gagliardi and P. Pyykkö, How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species, J. Am. Chem. Soc., 126 (46), 2004, pp 15014-15015
    DOI: 10.1021/ja045991l
  1. B.O. Roos, P.-A. Malmqvist, and L. Gagliardi, Heavy element quantum chemistry – the multiconfigurational approach in “Fundamental World of Quantum Chemistry,” E. J. Brandas and E. S. Kryachko, Eds.Kluwer, Dordrecht, 2 (Ch. 16), 2003
  1. L. Gagliardi, G. La Manna, and B.O. Roos, On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt, Faraday Discussions, 124, 2003, pp 63-68
    DOI: 10.1039/b211224h
  1. B.O. Roos, P.-O. Widmark, and L. Gagliardi, The ground state and electronic spectrum of CUO: a mystery, Faraday Discussions, 124, 2003, pp 57-62
    DOI: 10.1039/b211646b
  1. L. Gagliardi and B.O. Roos, The Electronic Spectrum of Re2Cl82-: A Theoretical Study, Inorg. Chem., 42 (5), 2003, pp 1599-1603
    DOI: 10.1021/ic0261068
  1. L. Gagliardi and P. Pyykkö, Predicted Group 4 Tetra-azides M(N3)4 (M = Ti-Hf, Th): The First Examples of Linear M-NNN Coordination Inorg. Chem., 42 (9), 2003, pp 3074-3078
    DOI: 10.1021/ic034122e
  1. L. Gagliardi, When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu4 Tetrahedral Species, (M = Ti, Zr, Hf, Th), J. Am. Chem. Soc., 125 (25), 2003, pp 7504-7505
    DOI: 10.1021/ja035385a
  1. L. Gagliardi and P. Pyykkö, Cesium and barium as honorary d elements: CsN7Ba as an example, Theoretical Chemistry Accounts, 110 (3), 2003, pp 205-210
    DOI: 10.1007/s00214-003-0485-8
  1. L. Gagliardi and B.O. Roos, Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical Study, Inorg. Chem., 41 (5), 2002, pp 1315-1319
    DOI: 10.1021/ic011076e
  1. L. Gagliardi and P. Pyykkö η5-N5 -Metal-η7-N73-: A New Class of Compounds J. Phys. Chem. A, 106 (18), 2002, pp 4690-4694
    DOI: 10.1021/jp0155821
  1. J. Stålring, L. Gagliardi, P.-A. Malmqvist, and R. Lindh, A theoretical study of the 21Ag -> 11Ag two-photon transition and its vibronic band in trans-stilbene,Molecular Physics, 100 (11), 2002, pp 1791-1796
    DOI: 10.1080/00268970110112327
  1. G. Orlandi, L. Gagliardi, S. Melandri, and W. Caminati, Torsional potential energy surfaces and vibrational levels in trans Stilben, J. Mol. Struc., 612 (2-3), 2002, pp 383-391
    DOI: 10.1016/S0022-2860(02)00147-3
  1. L. Gagliardi, New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule, J. Am. Chem. Soc., 124 (29), 2002, pp 8757-8761
    DOI: 10.1021/ja0260216
  1. L. Gagliardi, G. Orlandi, V. Molina, P.-A. Malmqvist, and B. Roos, Theoretical Study of the Lowest 1BU States of trans-Stilbene, J. Phys. Chem. A, 106 (32), 2002, pp 7355-7361
    DOI: 10.1021/jp0256138
  1. R. Lindh, P.-A. Malmqvist, and L. Gagliardi, Molecular integrals by numerical quadrature. I. Radial integration, Theoretical Chemistry Accounts, 106 (3), 2001,pp 178-187
    DOI: 10.1007/s002140100263
  1. L. Gagliardi, I. Grenthe, and B.O. Roos, A Theoretical Study of the Structure of Tricarbonatodioxouranate, Inorg. Chem., 40 (13), 2001, pp 2976-2978
    DOI: 10.1021/ic001355m
  1. L. Gagliardi, G. Orlandi, S. Evangelisti, and B.O. Roos, A theoretical study of the nitrogen clusters formed from the ions N3, N5+, and N5, J. Chem. Phys., 114 (24), 2001, pp 10733-10737
    DOI: 10.1063/1.1370063
  1. L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren, and A. Willetts, Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications, Chem. Phys. Lett., 344 (1-2), 2001,pp 207-212
    DOI: 10.1016/S0009-2614(01)00761-8
  1. L. Gagliardi and P. Pyykkö, Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand, J. Am. Chem. Soc., 123 (39), 2001, pp 9700-9701
    DOI: 10.1021/ja016298q
  1. L. Gagliardi, B.O. Roos, P.-A. Malmqvist, and J.M. Dyke, On the Electronic Structure of the UO2 Molecule, J. Phys. Chem. A, 105 (46), 2001, pp 10602-10606
    DOI: 10.1021/jp012888z
  1. L. Gagliardi, N.C. Handy, C.-K. Skylaris, and A. Willetts, A theoretical study of plutonium diketone complexes for solvent extraction, Chem. Phys., 252 (1-2), 2000, pp 47-55
    DOI: 10.1016/S0301-0104(99)00359-6
  1. L. Gagliardi, S. Evangelisti, A. Bernhardsson, R. Lindh, and B.O. Roos, Dissociation reaction of N8 azapentalene to 4N2: A theoretical study, Int. J. Quantum Chem., 77 (1), 2000, pp 311-315
    DOI: 10.1002/(SICI)1097-461X(2000)77:1<311::AID-QUA29>3.0.CO;2-L
  1. L. Gagliardi, S. Evangelisti, V. Barone, and B.O. Roos, On the dissociation of N6 into 3 N2 molecules, Chem. Phys. Lett., 320 (5-6), 2000, pp 518-522
    DOI: 10.1016/S0009-2614(00)00281-5
  1. C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, and A. Willetts, On the resolution of identity Coulomb energy approximation in density functional theory, Journal of Molecular Structure: THEOCHEM, 501-502, 2000, pp 229-239
    DOI: 10.1016/S0166-1280(99)00434-0
  1. A. Willetts, L. Gagliardi, A.G. Ioannou, A.M. Simper, C.-K. Skylaris, S. Spencer, and N.C. Handy, MAGIC: a program for the study of molecular systems which contain actinides, International Reviews in Physical Chemistry, 19 (3), 2000, pp 327-362
    DOI: 10.1080/01442350050034162
  1. L. Gagliardi, C.-K. Skylaris, A. Willetts, J.M. Dyke, and V. Barone, A density functional study of thorium tetrahalides, Phys. Chem. Chem. Phys., 2 (14), 2000,pp 3111-3114
    DOI: 10.1039/b001447h
  1. L. Gagliardi and A. Willetts, A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution, Molecular Physics, 98 (21), 2000, pp 1803-1809
    DOI: 10.1080/00268970050177693
  1. L. Gagliardi and B.O. Roos, Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study, Chem. Phys. Lett., 331 (2-4), 2000, pp 229-234
    DOI: 10.1016/S0009-2614(00)01218-5
  1. S. Spencer, L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, A. Willetts, and A.M. Simper, Hydration of UO22+ and PuO22+, J. Phys. Chem. A, 103 (12), 1999, pp 1831-1837
    DOI: 10.1021/jp983543s
  1. L. Gagliardi, S. Evangelisti, P.-O. Widmark, and B.O. Roos, A theoretical study of the N8 cubane to N8 pentalene isomerization reaction, Theoretical Chemistry Accounts, 97 (1-4), 1998, pp 136-142
    DOI: 10.1007/s002140050246
  1. L. Gagliardi, S. Evangelisti, B.O. Roos, and P.-O. Widmark, A theoretical study of ten N8 isomers, Journal of Molecular Structure: THEOCHEM, 428 (1-3), 1998, pp 1-8
    DOI: 10.1016/S0166-1280(97)00256-X
  1. L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, S. Spencer, A. Willetts, and A.M. Simper, A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations, Chem. Phys. Lett., 283 (3-4), 1998, pp 187-193
    DOI: 10.1016/S0009-2614(97)01346-8
  1. L. Gagliardi, A. Willetts, C.-K. Skylaris, N.C. Handy, S. Spencer, A.G. Ioannou, and A.M. Simper, A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species, J. Am. Chem. Soc., 120 (45) , 1998, p11727-11731
    DOI: 10.1021/ja9811492
  1. C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, A. Willetts, and A.M. Simper, An efficient method for calculating effective core potential integrals which involve projection operators, Chem. Phys. Lett., 296 (5-6), 1998, pp 445-451
    DOI: 10.1016/S0009-2614(98)01077-X
  1. L. Gagliardi, G.L. Bendazzoli, and S. Evangelisti, A full configuration interaction study of the low-lying states of the BH molecule, Molecular Physics, 91 (5), 1997,p861-872
    DOI: 10.1080/002689797170969
  1. L. Gagliardi, G.L. Bendazzoli, and S. Evangelisti, Direct-list algorithm for configuration interaction calculations, Journal of Computational Chemistry, 18 (11), 1997, pp 1329-1343
    DOI: 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N
  1. S. Evangelisti and L. Gagliardi, A Complete Active-Space Self-Consistent-Field Study on Cubic N8, Il Nuovo Cimento D, 18 (12), 1996, p1395-1405
    DOI: 10.1007/BF02453781
  1. S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi, Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2, Int. J. Quantum Chem., 55 (3), 1995, pp 277-280
    DOI: 10.1002/qua.560550309
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