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  Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

  Yang, B., Wu, X. P., Gagliardi, L. & Truhlar, D. G., Sep 1 2019, In: Theoretical Chemistry Accounts. 138, 9, 107.

  Research output: Contribution to journal › Article › peer-review

  • Metalorganic frameworks
  • Methane
  • Catalyst supports
  • catalysts
  • methane
  3 Scopus citations

• Mixed-valent dicobalt and iron-cobalt complexes with high-spin configurations and short metal-metal bonds

  Zall, C. M., Clouston, L. J., Young, V. G., Ding, K., Kim, H. J., Zherebetskyy, D., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Aug 19 2013, In: Inorganic chemistry. 52, 16, p. 9216-9228 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Cobalt
  • cobalt
  • Metals
  • Iron
  • iron
  36 Scopus citations

• Molecular and electronic structure of Tc₂(O₂CCH ₃)₂Cl₄ studied by multiconfigurational quantum chemical methods

  Todorova, T. K., Poineau, F., Forster, P. M., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., Mar 9 2014, In: Polyhedron. 70, p. 144-147 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic structure
  • Absorption spectra
  • Band structure
  • Molecular structure
  • electronic spectra
  6 Scopus citations

• Multi-configurational quantum chemical studies of the Tc ₂X ₈ ^n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 ^-)

  Poineau, F., Forster, P. M., Todorova, T. K., Gagliardi, L., Sattelberger, A. P. & Czerwinski, K. R., Mar 14 2012, In: Dalton Transactions. 41, 10, p. 2869-2872 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Single crystals
  • Anions
  12 Scopus citations

• Multiconfigurational second-order perturbation theory restricted active space (RASPT2) method for electronic excited states: A benchmark study

  Sauri, V., Serrano-Andrés, L., Shahi, A. R. M., Gagliardi, L., Vancoillie, S. & Pierloot, K., Jan 11 2011, In: Journal of Chemical Theory and Computation. 7, 1, p. 153-168 16 p.

  Research output: Contribution to journal › Article › peer-review

  • Excited states
  • Polyenes
  • Molecules
  • porphine
  • Excitation energy
  110 Scopus citations

• Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

  Hermes, M. R. & Gagliardi, L., Feb 12 2019, In: Journal of Chemical Theory and Computation. 15, 2, p. 972-986 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Wave functions
  • embedding
  • self consistent fields
  • wave functions
  • Molecules
  20 Scopus citations

• Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics

  Carlson, R. K., Li Manni, G., Sonnenberger, A. L., Truhlar, D. G. & Gagliardi, L., Jan 13 2015, In: Journal of Chemical Theory and Computation. 11, 1, p. 82-90 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Transition metals
  • Wave functions
  • transition metals
  • density functional theory
  • Dimerization
  40 Scopus citations

• Multiconfiguration pair-density functional theory

  Li Manni, G., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G. & Gagliardi, L., Sep 9 2014, In: Journal of Chemical Theory and Computation. 10, 9, p. 3669-3680 12 p.

  Research output: Contribution to journal › Article › peer-review

  • density functional theory
  • Wave functions
  • Excitation energy
  • self consistent fields
  • Potential energy
  184 Scopus citations

• Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-

  Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Sep 8 2015, In: Journal of Chemical Theory and Computation. 11, 9, p. 4077-4085 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Dimers
  • Transition metals
  • Spectroscopy
  • dimers
  • transition metals
  54 Scopus citations

• Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

  Zhou, C., Gagliardi, L. & Truhlar, D. G., Apr 18 2019, In: Journal of Physical Chemistry A. 123, 15, p. 3389-3394 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Ground state
  • Porphyrins
  • porphyrins
  • Iron
  • density functional theory
  13 Scopus citations

• Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄ ^-

  Sharma, P., Truhlar, D. G. & Gagliardi, L., Mar 28 2018, In: Journal of Chemical Physics. 148, 12, 124305.

  Research output: Contribution to journal › Article › peer-review

  • permanganic acid
  • electronic spectra
  • density functional theory
  • Excitation energy
  • permanganates
  10 Scopus citations

• Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

  Ghosh, S., Sonnenberger, A. L., Hoyer, C. E., Truhlar, D. G. & Gagliardi, L., Aug 11 2015, In: Journal of Chemical Theory and Computation. 11, 8, p. 3643-3649 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Excited states
  • Ground state
  • Charge transfer
  • charge transfer
  • perturbation theory
  30 Scopus citations

• Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

  Hoyer, C. E., Gagliardi, L. & Truhlar, D. G., Oct 1 2015, In: Journal of Physical Chemistry Letters. 6, 21, p. 4184-4188 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Excited states
  • density functional theory
  • Atoms
  • excitation
  • Formaldehyde
  20 Scopus citations

• Multilink F∗ Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems

  Wu, X. P., Gagliardi, L. & Truhlar, D. G., Jul 9 2019, In: Journal of Chemical Theory and Computation. 15, 7, p. 4208-4217 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • complex systems
  • Atoms
  • Large scale systems
  • metals
  4 Scopus citations

• Multiple Bonds in Uranium-Transition Metal Complexes

  Sharma, P., Pahls, D. R., Ramirez, B. L., Lu, C. C. & Gagliardi, L., Aug 5 2019, In: Inorganic chemistry. 58, 15, p. 10139-10147 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Coordination Complexes
  • Transition metals
  • Uranium
  • uranium
  • transition metals
  3 Scopus citations

• Multiple metal-metal bonds in iron-chromium complexes

  Rudd, P. A., Liu, S., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2013, In: Angewandte Chemie - International Edition. 52, 16, p. 4449-4452 4 p.

  Research output: Contribution to journal › Article › peer-review

  • X ray crystallography
  • Transition metals
  • Chromium
  • Spectroscopy
  • Iron
  53 Scopus citations

• Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

  Oakley, M. S., Bao, J. J., Klobukowski, M., Truhlar, D. G. & Gagliardi, L., Jul 5 2018, In: Journal of Physical Chemistry A. 122, 26, p. 5742-5749 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Enthalpy
  • enthalpy
  • Potential energy surfaces
  • dissociation
  • perturbation theory
  3 Scopus citations

• Multi-state pair-density functional theory

  Bao, J. J., Zhou, C., Varga, Z., Kanchanakungwankul, S., Gagliardi, L. & Truhlar, D. G., Dec 1 2020, In: Faraday Discussions. 224, p. 348-372 25 p.

  Research output: Contribution to journal › Article › peer-review

  • Density Functional Theory
  • Excited states
  • density functional theory
  • Ground state
  • configurations
  1 Scopus citations

• Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

  Dong, S. S., Gagliardi, L. & Truhlar, D. G., Aug 13 2019, In: Journal of Chemical Theory and Computation. 15, 8, p. 4591-4601 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Excitation energy
  • Excited states
  • 1,3-butadiene
  • Butadiene
  • butadiene
  6 Scopus citations

• Negative cooperativity upon hydrogen bond-stabilized O₂ adsorption in a redox-active metal–organic framework

  Oktawiec, J., Jiang, H. Z. H., Vitillo, J. G., Reed, D. A., Darago, L. E., Trump, B. A., Bernales, V., Li, H., Colwell, K. A., Furukawa, H., Brown, C. M., Gagliardi, L. & Long, J. R., Dec 1 2020, In: Nature communications. 11, 1, 3087.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Metalorganic frameworks
  • Oxidation-Reduction
  • Hydrogen
  • Adsorption
  • hydrogen bonds
  1 Scopus citations

• Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca₂[NpO₂(O₂)₃]·9H₂O

  Hickam, S., Ray, D., Szymanowski, J. E. S., Li, R. Y., Dembowski, M., Smith, P., Gagliardi, L. & Burns, P. C., Sep 16 2019, In: Inorganic chemistry. 58, 18, p. 12264-12271 8 p.

  Research output: Contribution to journal › Article › peer-review

  • synthesis (chemistry)
  • peroxides
  • Peroxides
  • characterization
  • Monomers
  1 Scopus citations

• NWChem: Past, present, and future

  Aprà, E., Bylaska, E. J., De Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., Van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P. & 94 others, Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin Del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-De-La-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, A., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y. & Harrison, R. J., May 14 2020, In: Journal of Chemical Physics. 152, 18, 184102.

  Research output: Contribution to journal › Article › peer-review

  • computational chemistry
  • Electronic structure
  • electronic structure
  • Materials science
  • resources
  25 Scopus citations

• On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds

  Vlaisavljevich, B., Mirõ, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 18 2011, In: Chemistry - A European Journal. 17, 30, p. 8424-8433 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Actinoid Series Elements
  • Lanthanoid Series Elements
  • Rare earth elements
  • Actinides
  • Metals
  78 Scopus citations

• On-Top Ratio for Atoms and Molecules

  Carlson, R. K., Truhlar, D. G. & Gagliardi, L., May 5 2019, In: Journal of Physical Chemistry A.

  Research output: Contribution to journal › Article › peer-review

  • Covalent bonds
  • covalent bonds
  • Atoms
  • Molecules
  • Electrons
  2 Scopus citations

• Oxidation of ethane to ethanol by N₂ O in a metal-organic framework with coordinatively unsaturated iron(II) sites

  Xiao, D. J., Bloch, E. D., Mason, J. A., Queen, W. L., Hudson, M. R., Planas, N., Borycz, J., Dzubak, A. L., Verma, P., Lee, K., Bonino, F., Crocellà, V., Yano, J., Bordiga, S., Truhlar, D. G., Gagliardi, L., Brown, C. M. & Long, J. R., Jul 2014, In: Nature Chemistry. 6, 7, p. 590-595 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • ferryl iron
  • Ethane
  • Ethanol
  • Iron
  244 Scopus citations

• Oxidative stretching of metal-metal bonds to their limits

  Brogden, D. W., Turov, Y., Nippe, M., Li Manni, G., Hillard, E. A., Clérac, R., Gagliardi, L. & Berry, J. F., May 5 2014, In: Inorganic chemistry. 53, 9, p. 4777-4790 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Stretching
  • Metals
  • metals
  • metal compounds
  • Electrons
  25 Scopus citations

• Parametrization of combined quantum mechanical and molecular mechanical methods: bond-tuned link atoms ^†

  Wu, X., Gagliardi, L. & Truhlar, D. G., 2018, In: Molecules. 23, 6, 1309.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Atoms
  • Fluorine
  • atoms
  • Covalent bonds
  • covalent bonds
  3 Scopus citations

• Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

  Pham, H. Q., Hermes, M. R. & Gagliardi, L., Jan 14 2020, In: Journal of Chemical Theory and Computation. 16, 1, p. 130-140 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Ground state
  • Electronic structure
  • Band structure
  • embedding
  • Electron correlations
  7 Scopus citations

• Periodic trends in lanthanide and actinide phosphonates: Discontinuity between plutonium and americium

  Diwu, J., Grant, D. J., Wang, S., Gagliardi, L. & Albrecht-Schmitt, T. E., Jun 18 2012, In: Inorganic Chemistry. 51, 12, p. 6906-6915 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Actinoid Series Elements
  • Lanthanoid Series Elements
  • Plutonium
  • Organophosphonates
  • americium
  30 Scopus citations

• Predicting paramagnetic ¹H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems

  Isley, W. C., Zarra, S., Carlson, R. K., Bilbeisi, R. A., Ronson, T. K., Nitschke, J. R., Gagliardi, L. & Cramer, C. J., Jun 14 2014, In: Physical Chemistry Chemical Physics. 16, 22, p. 10620-10628 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Chemical shift
  • Nuclear magnetic resonance
  • Electron energy levels
  • chemical equilibrium
  • crossovers
  26 Scopus citations

• Preferential location of germanium in the UTL and IPC-2a zeolites

  Odoh, S. O., Deem, M. W. & Gagliardi, L., Nov 20 2014, In: Journal of Physical Chemistry C. 118, 46, p. 26939-26946 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Germanium
  • Zeolites
  • zeolites
  • Atoms
  • atoms
  8 Scopus citations

• Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit

  Stauber, J. M., Bloch, E. D., Vogiatzis, K. D., Zheng, S. L., Hadt, R. G., Hayes, D., Chen, L. X., Gagliardi, L., Nocera, D. G. & Cummins, C. C., Dec 16 2015, In: Journal of the American Chemical Society. 137, 49, p. 15354-15357 4 p.

  Research output: Contribution to journal › Article › peer-review

  • cryptand
  • Atoms
  • potassium superoxide
  • X ray absorption spectroscopy
  • X-Ray Absorption Spectroscopy
  7 Scopus citations

• Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping

  Eisenhart, R. J., Rudd, P. A., Planas, N., Boyce, D. W., Carlson, R. K., Tolman, W. B., Bill, E., Gagliardi, L. & Lu, C. C., Aug 3 2015, In: Inorganic chemistry. 54, 15, p. 7579-7592 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Oxidation-Reduction
  • pushing
  • Chromium
  • chromium
  • Metals
  30 Scopus citations

• Pyrene-edged Fe^II₄L₆ cages adaptively reconfigure during guest binding

  Ronson, T. K., League, A. B., Gagliardi, L., Cramer, C. J. & Nitschke, J. R., Nov 5 2014, In: Journal of the American Chemical Society. 136, 44, p. 15615-15624 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Pyrene
  • pyrene
  • Fullerenes
  • Scaffolds
  • fullerene C70
  67 Scopus citations

• Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal-Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

  Vitillo, J. G., Bhan, A., Cramer, C. J., Lu, C. C. & Gagliardi, L., Apr 5 2019, In: ACS Catalysis. 9, 4, p. 2870-2879 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • N(1)-methyl-2-lysergic acid diethylamide
  • Ethane
  • Methane
  • Methanol
  28 Scopus citations

• Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

  Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Apr 2012, In: Chemical Science. 3, 4, p. 1293-1299 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Oxidation
  • Characterization (materials science)
  • Catalysts
  • Iron
  • Electrons
  93 Scopus citations

• Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation

  Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In: ACS Catalysis. 8, 6, p. 4955-4968 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Deprotonation
  • formic acid
  • Hydrogenation
  • Hydrides
  • Catalysts
  15 Scopus citations

• Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

  Quemet, A., Vitorge, P., Cimas, A., Liu, S., Salpin, J. Y., Marsden, C., Tortajada, J., Gagliardi, L., Spezia, R., Gaigeot, M. P. & Brennetot, R., Jan 15 2013, In: International Journal of Mass Spectrometry. 334, p. 27-37 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Inductively coupled plasma mass spectrometry
  • Lanthanoid Series Elements
  • inductively coupled plasma mass spectrometry
  • Positive ions
  • Nitrides
  10 Scopus citations

• Resolving Confined ⁷Li Dynamics of Uranyl Peroxide Capsule U₂₄

  Xie, J., Neal, H. A., Szymanowski, J., Burns, P. C., Alam, T. M., Nyman, M. & Gagliardi, L., May 7 2018, In: Inorganic chemistry. 57, 9, p. 5514-5525 12 p.

  Research output: Contribution to journal › Article › peer-review

  • peroxides
  • Peroxides
  • capsules
  • Capsules
  • Nuclear magnetic resonance
  5 Scopus citations

• Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

  Bloch, E. D., Hudson, M. R., Mason, J. A., Chavan, S., Crocellà, V., Howe, J. D., Lee, K., Dzubak, A. L., Queen, W. L., Zadrozny, J. M., Geier, S. J., Lin, L. C., Gagliardi, L., Smit, B., Neaton, J. B., Bordiga, S., Brown, C. M. & Long, J. R., Jul 30 2014, In: Journal of the American Chemical Society. 136, 30, p. 10752-10761 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Positive ions
  • Divalent Cations
  • Carbon Monoxide
  • Cations
  132 Scopus citations

• Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

  Tereniak, S. J., Carlson, R. K., Clouston, L. J., Young, V. G., Bill, E., Maurice, R., Chen, Y. S., Kim, H. J., Gagliardi, L. & Lu, C. C., Feb 5 2014, In: Journal of the American Chemical Society. 136, 5, p. 1842-1855 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Manganese
  • Cobalt
  • Iron
  • Metals
  • Spectrum Analysis
  64 Scopus citations

• Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

  Presti, D., Kadlec, J., Truhlar, D. G. & Gagliardi, L., Feb 1 2020, In: Theoretical Chemistry Accounts. 139, 2, 30.

  Research output: Contribution to journal › Article › peer-review

  • Excitation energy
  • Kinetic energy
  • Excited states
  • density functional theory
  • Ground state
  2 Scopus citations

• Self-Interaction Error in Density Functional Theory: An Appraisal

  Bao, J. L., Gagliardi, L. & Truhlar, D. G., May 3 2018, In: Journal of Physical Chemistry Letters. 9, 9, p. 2353-2358 6 p.

  Research output: Contribution to journal › Article › peer-review

  • functionals
  • density functional theory
  • interactions
  48 Scopus citations

• Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe₂(dobdc)

  Maurice, R., Verma, P., Zadrozny, J. M., Luo, S., Borycz, J., Long, J. R., Truhlar, D. G. & Gagliardi, L., Aug 19 2013, In: Inorganic chemistry. 52, 16, p. 9379-9389 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Magnetic anisotropy
  • Magnetic couplings
  • 1,4-benzenedicarboxylate
  • Ions
  35 Scopus citations

• Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework

  Klet, R. C., Tussupbayev, S., Borycz, J., Gallagher, J. R., Stalzer, M. M., Miller, J. T., Gagliardi, L., Hupp, J. T., Marks, T. J., Cramer, C. J., Delferro, M. & Farha, O. K., Dec 23 2015, In: Journal of the American Chemical Society. 137, 50, p. 15680-15683 4 p.

  Research output: Contribution to journal › Article › peer-review

  • 1-hexene
  • Metal-Organic Frameworks
  • ethylene
  • Polymerization
  • Catalysts
  67 Scopus citations

• Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

  Pandharkar, R., Hermes, M. R., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In: Journal of Physical Chemistry Letters. p. 5507-5513 7 p.

  Research output: Contribution to journal › Article › peer-review

  • self consistent fields
  • Iron
  • Metals
  • Metal complexes
  • Coordination Complexes
  5 Scopus citations

• SplitGAS method for strong correlation and the challenging case of Cr ₂

  Li Manni, G., Ma, D., Aquilante, F., Olsen, J. & Gagliardi, L., Aug 13 2013, In: Journal of Chemical Theory and Computation. 9, 8, p. 3375-3384 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecules
  • Bond length
  • Wave functions
  • configurations
  • molecules
  74 Scopus citations

• Standard Practices of Reticular Chemistry

  Gropp, C., Canossa, S., Wuttke, S., Gándara, F., Li, Q., Gagliardi, L. & Yaghi, O. M., Aug 26 2020, In: ACS Central Science. 6, 8, p. 1255-1273 19 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Metal-Organic Frameworks
  • Porosity
  • Metalorganic frameworks
  • Metal ions
  • Crystalline materials
  11 Scopus citations

• State-interaction pair-density functional theory

  Sand, A. M., Hoyer, C. E., Truhlar, D. G. & Gagliardi, L., Jul 14 2018, In: Journal of Chemical Physics. 149, 2, 024106.

  Research output: Contribution to journal › Article › peer-review

  • Electronic states
  • density functional theory
  • Photodissociation
  • lithium fluoride
  • Photochemical reactions
  11 Scopus citations

• State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

  Dong, S. S., Huang, K. B., Gagliardi, L. & Truhlar, D. G., Mar 14 2019, In: Journal of Physical Chemistry A. 123, 10, p. 2100-2106 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic states
  • density functional theory
  • Pyrroles
  • Electronic structure
  • valence
  4 Scopus citations