Gagliardi Research Group

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    2017



  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, Article ASAP, Web Publication Date May 24, 2017
    DOI: 10.1021/acsami.7b03858

  2. 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., Published online April 24, 2017.
    DOI: 10.1038/nchem.2767

  3. 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

  4. 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

  5. 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., Advance Article Published Online February 20, 2017
    DOI: 10.1039/C7FD00031F

  6. 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, published as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift.”
    DOI: 10.1021/acs.jpca.6b10933

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 2016



  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. S. O. Odoh, G. L. Manni, R. K. Carlson, C. 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

  43. 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

  44. 2015



  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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

  71. 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

  72. 2014



  73. 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

  74. C. Hoyer, G. Li Manni, D.G. Truhlar, L. Gagliardi, Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations, J. Chem. Phys., 141, 2014, pp 204309
    DOI: 10.1063/1.4901718

  75. 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

  76. 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

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

  82. 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

  83. 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

  84. 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

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

  97. 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: 10.1016/j.poly.2013.12.001

  98. 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

  99. 2013



  100. 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

  101. 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

  102. 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

  103. 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)1-6 Complexes in Solid Argon, Inorg. Chem., 52, 2013, pp 9989-9993
    DOI: 10.1021/ic401857u

  104. 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

  105. 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

  106. 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

  107. 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

  108. 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

  109. 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

  110. 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

  111. 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

  112. 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

  113. 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

  114. 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

  115. 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

  116. 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

  117. 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

  118. 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

  119. 2012



  120. 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

  121. 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

  122. 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

  123. 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

  124. 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

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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

  130. 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

  131. 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

  132. 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

  133. 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

  134. 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

  135. 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

  136. 2011



  137. 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

  138. 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

  139. 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

  140. 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

  141. 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

  142. 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

  143. 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

  144. 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

  145. 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

  146. 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

  147. 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

  148. 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

  149. 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

  150. 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

  151. 2010 and earlier



  152. 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

  153. 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

  154. 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

  155. 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

  156. 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

  157. 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

  158. 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

  159. 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

  160. 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

  161. 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

  162. 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

  163. 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

  164. 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

  165. 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

  166. 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

  167. 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

  168. 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

  169. 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

  170. 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

  171. 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

  172. 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

  173. 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

  174. 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

  175. 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

  176. 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

  177. 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

  178. 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

  179. I. Infante, L. Gagliardi, X. Wang, and L. Andrews, Binding motifs for lanthanide-hydrides: a combined experimental and theoretical study of the MHx(H2)y species (M= La-Gd; x=2-4; y=0-6), Journal of Physical Chemistry A, 113 (11), 2009, pp 2446-2455
    DOI: 10.1021/jp8099658

  180. 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

  181. 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

  182. 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

  183. 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

  184. 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

  185. 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

  186. 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 Cu2O2 Systems, J. Chem. Phys., 128 (20), 2008, pp 204109
    DOI: 10.1063/1.2920188

  187. 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 Cu2O2 Systems, J. Chem. Phys., 128 (20), 2008, pp 204109
    DOI: 10.1021/ja800847j

  188. 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

  189. 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

  190. 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

  191. 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

  192. X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Infrared Spectra of the WH4(H2)4 Complex in Solid Hydrogen, J. Am. Chem. Soc., 130 (6), 2008, pp 1972-1978
    DOI: 10.1021/ja077322o

  193. A. Kovacs, R.J.M. Konings, J. Raab, and L. Gagliardi, A theoretical study of AmOn and CmOn (n = 1, 2), Phys. Chem. Chem. Phys., 10, 2008, pp 1114-1117
    DOI: 10.1039/b714853d

  194. 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

  195. 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

  196. 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

  197. 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

  198. 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

  199. 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

  200. 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

  201. 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

  202. 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

  203. 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

  204. 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

  205. 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

  206. 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

  207. 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

  208. 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

  209. C.J. Cramer, A. Kinal, M. Wloch, P. Piecuch, and L. Gagliardi, Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models, J. Phys. Chem. A, 110 (40), 2006, pp 11557-11568
    DOI: 10.1021/jp064232h

  210. G. La Macchia, M. Brynda, and L. Gagliardi, Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground State, Angewandte Chemie International Edition, 45 (37), 2006, pp 6210-6213
    DOI: 10.1002/anie.200602280

  211. 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

  212. 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

  213. 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

  214. 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

  215. 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

  216. 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

  217. 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

  218. 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

  219. 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

  220. 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

  221. 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

  222. 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

  223. 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

  224. 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

  225. 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

  226. 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

  227. 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

  228. 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

  229. 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

  230. 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

  231. 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

  232. 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

  233. 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

  234. 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

  235. 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

  236. 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

  237. 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

  238. 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

  239. 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

  240. 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

  241. 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

  242. 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

  243. 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

  244. 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

  245. 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

  246. 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

  247. 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

  248. 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

  249. 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

  250. 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

  251. 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

  252. 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

  253. 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

  254. 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

  255. 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

  256. 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

  257. 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

  258. 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

  259. 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

  260. 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

  261. 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

  262. 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

  263. 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

  264. 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

  265. 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

  266. 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

  267. 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

  268. 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

  269. 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

  270. 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

  271. G.L. Bendazzoli, S. Evangelisti and L. Gagliardi, Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes, Int. J. Quantum Chem., 51 (1), 1994, pp 13-25
    DOI: 10.1002/qua.560510104

  272. S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi, Full configuration interaction calculations on Be2, Chem. Phys., 185 (1), 1994, pp 47-56
    DOI: 10.1016/0301-0104(94)00103-0

  273. B. Velino, E. Cane, L. Gagliardi, A. Trombetti, and W Caminati, Microwave Spectra of Benzotriazole and Pyrimidinotriazole, Journal of Molecular Spectroscopy, 161 (1), 1993, pp 136-148
    DOI: 10.1006/jmsp.1993.1222

 





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