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  Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)₂], An^III/IV = U, Np, and Pu

  Singh, S. K., Cramer, C. J. & Gagliardi, L., May 18 2020, In: Inorganic chemistry. 59, 10, p. 6815-6825 11 p.

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

  • Actinoid Series Elements
  • Magnetic anisotropy
  • Electronic structure
  • ligands
  • electronic structure

• Defining the proton topology of the Zr₆-based metal-organic framework NU-1000

  Planas, N., Mondloch, J. E., Tussupbayev, S., Borycz, J., Gagliardi, L., Hupp, J. T., Farha, O. K. & Cramer, C. J., Nov 6 2014, In: Journal of Physical Chemistry Letters. 5, 21, p. 3716-3723 8 p.

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

  • Metal-Organic Frameworks
  • Protons
  • topology
  • Topology
  • protons
  160 Scopus citations

• Density matrix renormalization group pair-density functional theory (DMRG-PDFT): Singlet-triplet gaps in polyacenes and polyacetylenes

  Sharma, P., Bernales, V., Knecht, S., Truhlar, D. G. & Gagliardi, L., 2019, In: Chemical Science. 10, 6, p. 1716-1723 8 p.

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

  Open Access

  • Aromatic polymers
  • Polyacetylene Polymer
  • Wave functions
  24 Scopus citations

• Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄

  Lee, K., Isley, W. C., Dzubak, A. L., Verma, P., Stoneburner, S. J., Lin, L. C., Howe, J. D., Bloch, E. D., Reed, D. A., Hudson, M. R., Brown, C. M., Long, J. R., Neaton, J. B., Smit, B., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 15 2014, In: Journal of the American Chemical Society. 136, 2, p. 698-704 7 p.

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

  • Metal-Organic Frameworks
  • Adsorption
  • Methane
  • Adsorbents
  • Gases
  113 Scopus citations

• DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

  Barona, M., Gaggioli, C. A., Gagliardi, L. & Snurr, R. Q., Feb 27 2020, In: Journal of Physical Chemistry A. 124, 8, p. 1580-1592 13 p.

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

  • Nanoclusters
  • Methane
  • catalytic activity
  • Catalyst activity
  • Oxides

• Differentiating between trivalent lanthanides and actinides

  Polinski, M. J., Grant, D. J., Wang, S., Alekseev, E. V., Cross, J. N., Villa, E. M., Depmeier, W., Gagliardi, L. & Albrecht-Schmitt, T. E., Jun 27 2012, In: Journal of the American Chemical Society. 134, 25, p. 10682-10692 11 p.

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

  • Actinoid Series Elements
  • Lanthanoid Series Elements
  • Borates
  • Rare earth elements
  • Actinides
  77 Scopus citations

• Dinitrogen activation at iron and cobalt metallalumatranes

  Alex Rudd, P., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., 2013, In: European Journal of Inorganic Chemistry. 22-23, p. 3898-3906 9 p.

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

  • Cobalt
  • Iron
  • Spectroscopy
  • X ray crystallography
  • Coordination Complexes
  19 Scopus citations

• Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks

  Ziebel, M. E., Gaggioli, C. A., Turkiewicz, A. B., Ryu, W., Gagliardi, L. & Long, J. R., Feb 5 2020, In: Journal of the American Chemical Society. 142, 5, p. 2653-2664 12 p.

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

  • Metal-Organic Frameworks
  • Oxidation-Reduction
  • Electrodes
  • Ions
  • Cathodes
  12 Scopus citations

• Electronic structure of oxidized complexes derived from cis-[Ru ^II(bpy) ₂(H ₂O) ₂] ²⁺ and its photoisomerization mechanism

  Planas, N., Vigara, L., Cady, C., Miró, P., Huang, P., Hammarström, L., Styring, S., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 7 2011, In: Inorganic chemistry. 50, 21, p. 11134-11142 9 p.

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

  • Photoisomerization
  • Electronic structure
  • Oxidation
  • Paramagnetic resonance
  • electronic structure
  47 Scopus citations

• Elucidation of tetraboric acid with a new borate fundamental building block in a chiral uranyl fluoroborate

  Wang, S., Parker, T. G., Grant, D. J., Diwu, J., Alekseev, E. V., Depmeier, W., Gagliardi, L. & Albrecht-Schmitt, T. E., Nov 5 2012, In: Inorganic Chemistry. 51, 21, p. 11211-11213 3 p.

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

  • Borates
  • borates
  • acids
  • boric acid
  • Acids
  9 Scopus citations

• Empirical and theoretical insights into the structural features and host-guest chemistry of M₈L₄ tube architectures

  Meng, W., League, A. B., Ronson, T. K., Clegg, J. K., Isley, W. C., Semrouni, D., Gagliardi, L., Cramer, C. J. & Nitschke, J. R., Mar 12 2014, In: Journal of the American Chemical Society. 136, 10, p. 3972-3980 9 p.

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

  • gold cyanide
  • Ligands
  • Self assembly
  • Substitution reactions
  • Density Functional Theory
  22 Scopus citations

• Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity

  Pratik, S. MD., Gagliardi, L. & Cramer, C. J., Jul 28 2020, In: Chemistry of Materials. 32, 14, p. 6137-6149 13 p.

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

  • Metal-Organic Frameworks
  • Pregnenolone Carbonitrile
  • Zirconium
  • Electric Conductivity
  • Molecules
  2 Scopus citations

• Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes

  Moore, J. T., Chatterjee, S., Tarrago, M., Clouston, L. J., Sproules, S., Bill, E., Bernales, V., Gagliardi, L., Ye, S., Lancaster, K. M. & Lu, C. C., May 6 2019, In: Inorganic chemistry. 58, 9, p. 6199-6214 16 p.

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

  Open Access

  • Oxidation-Reduction
  • flexibility
  • X ray absorption spectroscopy
  • Metals
  • density functional theory
  9 Scopus citations

• Evidence of Alpha Radiolysis in the Formation of a Californium Nitrate Complex

  Galley, S. S., Gaggioli, C. A., Zeller, M., Celis-Barros, C., Albrecht-Schmitt, T. E., Gagliardi, L. & Bart, S. C., Jul 22 2020, In: Chemistry - A European Journal. 26, 41, p. 8885-8888 4 p.

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

  • Californium
  • Radiolysis
  • Pyridine
  • Nitrates
  • Chemical bonds
  1 Scopus citations

• Excitation spectra of retinal by multiconfiguration pair-density functional theory

  Dong, S. S., Gagliardi, L. & Truhlar, D. G., 2018, In: Physical Chemistry Chemical Physics. 20, 10, p. 7265-7276

  Research output: Contribution to journal › Article › peer-review
  6 Scopus citations

• Experimental and computational study of a new wheel-shaped {[W ₅O ₂₁] ₃[(U ^VIO ₂) ₂(μ-O ₂)] ₃} ^30- polyoxometalate

  Miró, P., Ling, J., Qiu, J., Burns, P. C., Gagliardi, L. & Cramer, C. J., Aug 20 2012, In: Inorganic Chemistry. 51, 16, p. 8784-8790 7 p.

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

  • polyoxometalate I
  • wheels
  • Electronic structure
  • fragments
  • Wheels
  32 Scopus citations

• Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [Ru^II(damp)(bpy)(H₂O)]²⁺

  Vigara, L., Ertem, M. Z., Planas, N., Bozoglian, F., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Aug 2012, In: Chemical Science. 3, 8, p. 2576-2586 11 p.

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

  • Spectroscopy
  • Discrete Fourier transforms
  • Oxidation
  • Characterization (materials science)
  • Electronic structure
  79 Scopus citations

• Experimental and Quantum Mechanical Characterization of an Oxygen-Bridged Plutonium(IV) Dimer

  Ray, D., XIE, JING., White, J., Sigmon, G. E., Gagliardi, L. & Hixon, A. E., Jun 26 2020, In: Chemistry - A European Journal. 26, 36, p. 8115-8120 6 p.

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

  • Plutonium
  • Dimers
  • Oxygen
  • Ground state
  • Bond length
  1 Scopus citations

• Extended separated-pair approximation for transition metal potential energy curves

  Li, S. J., Gagliardi, L. & Truhlar, D. G., Mar 31 2020, In: Journal of Chemical Physics. 152, 12, 124118.

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

  • Transition metals
  • Potential energy
  • Discrete Fourier transforms
  • potential energy
  • transition metals
  1 Scopus citations

• Force-field development from electronic structure calculations with periodic boundary conditions: Applications to gaseous adsorption and transport in metal-organic frameworks

  Lin, L. C., Lee, K., Gagliardi, L., Neaton, J. B. & Smit, B., Apr 8 2014, In: Journal of Chemical Theory and Computation. 10, 4, p. 1477-1488 12 p.

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

  • Metal-Organic Frameworks
  • Metalorganic frameworks
  • Electronic structure
  • field theory (physics)
  • Adsorption
  88 Scopus citations

• Formal Nickelate(−I) Complexes Supported by Group 13 Ions

  Vollmer, M. V., Xie, J., Cammarota, R. C., Young, V. G., Bill, E., Gagliardi, L. & Lu, C. C., Jun 25 2018, In: Angewandte Chemie - International Edition. 57, 26, p. 7815-7819 5 p.

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

  • Ions
  • Electrons
  • Molecular orbitals
  • Paramagnetic resonance
  • Single crystals
  17 Scopus citations

• From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

  Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In: Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

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

  • Metal-Organic Frameworks
  • Actinoid Series Elements
  • Lanthanoid Series Elements
  • Transition metals
  • Oxides
  34 Scopus citations

• Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems

  Presti, D., Stoneburner, S. J., Truhlar, D. G. & Gagliardi, L., May 9 2019, In: Journal of Physical Chemistry C. 123, 18, p. 11899-11907 9 p.

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

  • Ladders
  • Electron correlations
  • density functional theory
  • Ground state
  • Transition metals
  3 Scopus citations

• Harnessing redox activity for the formation of uranium tris(imido) compounds

  Anderson, N. H., Odoh, S. O., Yao, Y., Williams, U. J., Schaefer, B. A., Kiernicki, J. J., Lewis, A. J., Goshert, M. D., Fanwick, P. E., Schelter, E. J., Walensky, J. R., Gagliardi, L. & Bart, S. C., Oct 1 2014, In: Nature Chemistry. 6, 10, p. 919-926 8 p.

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

  • Uranium
  • Ligands
  • Oxidation-Reduction
  • Transition metals
  • Electrons
  95 Scopus citations

• Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel

  Clouston, L. J., Bernales, V., Cammarota, R. C., Carlson, R. K., Bill, E., Gagliardi, L. & Lu, C. C., Dec 21 2015, In: Inorganic chemistry. 54, 24, p. 11669-11679 11 p.

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

  • Magnetic susceptibility
  • Vanadium
  • Paramagnetic resonance
  • Cobalt
  • Nickel
  28 Scopus citations

• Hopping transport and rectifying behavior in long donor-acceptor molecular wires

  Luo, L., Balhorn, L., Vlaisavljevich, B., Ma, D., Gagliardi, L. & Frisbie, C. D., Nov 20 2014, In: Journal of Physical Chemistry C. 118, 46, p. 26485-26497 13 p.

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

  • rectification
  • Wire
  • wire
  • Diodes
  • Electron energy levels
  26 Scopus citations

• How accurate are electronic structure methods for actinoid chemistry?

  Averkiev, B. B., Mantina, M., Valero, R., Infante, I., Kovacs, A., Truhlar, D. G. & Gagliardi, L., Jun 2011, In: Theoretical Chemistry Accounts. 129, 3-5, p. 657-666 10 p.

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

  • Actinoid Series Elements
  • Electronic structure
  • ionization potentials
  • functionals
  • chemistry
  54 Scopus citations

• Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

  Spezia, R., Jeanvoine, Y., Beuchat, C., Gagliardi, L. & Vuilleumier, R., Mar 28 2014, In: Physical Chemistry Chemical Physics. 16, 12, p. 5824-5832 9 p.

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

  • Electronic structure
  • Free energy
  • hydration
  • free energy
  • electronic structure
  17 Scopus citations

• Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides

  Gaggioli, C. A., Sauer, J. & Gagliardi, L., Jan 1 2019, In: Journal of the American Chemical Society. 141, 37, p. 14603-14611 9 p.

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

  • Transition metal oxides
  • Propane
  • Protons
  • Oxides
  • hydroxide ion
  4 Scopus citations

• Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

  Li, G., Govind, N., Ratner, M. A., Cramer, C. J. & Gagliardi, L., Dec 17 2015, In: Journal of Physical Chemistry Letters. 6, 24, p. 4889-4897 9 p.

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

  • Charge transfer
  • charge transfer
  • Polarons
  • Polynucleotides
  • Phonons
  24 Scopus citations

• Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes

  Eisenhart, R. J., Carlson, R. K., Clouston, L. J., Young, V. G., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Nov 9 2015, In: Inorganic chemistry. 54, 23, p. 11330-11338 9 p.

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

  • Electronic structure
  • Cobalt
  • Copper
  • cobalt
  • Oxidation
  9 Scopus citations

• Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen

  Andrews, L., Wang, X., Gong, Y., Kushto, G. P., Vlaisavljevich, B. & Gagliardi, L., Jul 17 2014, In: Journal of Physical Chemistry A. 118, 28, p. 5289-5303 15 p.

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

  • Neon
  • Electronic structure
  • solidified gases
  • Argon
  • neon
  13 Scopus citations

• Infrared spectra and electronic structure calculations for the NUN(NN) _1-5 and NU(NN)_1-6 complexes in solid argon

  Andrews, L., Wang, X., Gong, Y., Vlaisavljevich, B. & Gagliardi, L., Sep 2 2013, In: Inorganic Chemistry. 52, 17, p. 9989-9993 5 p.

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

  • Electronic structure
  • Uranium
  • solidified gases
  • Argon
  • Nitrides
  15 Scopus citations

• Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)₂

  Wang, X., Andrews, L., Ma, D., Gagliardi, L., Gonçalves, A. P., Pereira, C. C. L., Marçalo, J., Godart, C. & Villeroy, B., Jun 28 2011, In: Journal of Chemical Physics. 134, 24, 244313.

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

  • Uranium
  • uranium
  • Carbon
  • Molecules
  • infrared spectra
  27 Scopus citations

• Insights into the structure−activity relationships in metal−Organic framework-supported nickel catalysts for ethylene hydrogenation

  Wang, X., Zhang, X., Pandharkar, R., Lyu, J., Ray, D., Yang, Y., Kato, S., Liu, J., Wasson, M. C., Islamoglu, T., Li, Z., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Farha, O. K., Aug 21 2020, In: ACS Catalysis. 10, 16, p. 8995-9005 11 p.

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

  • Metalorganic frameworks
  • ethylene
  • Catalyst supports
  • Hydrogenation
  • Nickel
  1 Scopus citations

• In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework

  Gilson, S. E., Li, P., Szymanowski, J. E. S., White, J., Ray, D., Gagliardi, L., Farha, O. K. & Burns, P. C., Jul 31 2019, In: Journal of the American Chemical Society. 141, 30, p. 11842-11846 5 p.

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

  • Neptunium
  • Metal-Organic Frameworks
  • Density Functional Theory
  • Metalorganic frameworks
  • Bond length
  15 Scopus citations

• Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

  Presti, D., Truhlar, D. G. & Gagliardi, L., Jun 7 2018, In: Journal of Physical Chemistry C. 122, 22, p. 12061-12070 10 p.

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

  • Charge transfer
  • configuration interaction
  • catalysts
  • charge transfer
  • Catalysts
  8 Scopus citations

• Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study including Single-Reference and Multireference Methods

  Vos, E., Scott, T. R., González-Vázquez, J., Corral, I., Truhlar, D. G. & Gagliardi, L., 2020, (Accepted/In press) In: Journal of Physical Chemistry A.

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

  • pyrimidine-pyrimidone dimer
  • pyrimidines
  • deoxyribonucleic acid
  • Photochemical reactions
  • DNA

• Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

  Anderson, N. H., Odoh, S. O., Williams, U. J., Lewis, A. J., Wagner, G. L., Pacheco, J. L., Kozimor, S. A., Gagliardi, L., Schelter, E. J. & Bart, S. C., Apr 15 2015, In: Journal of the American Chemical Society. 137, 14, p. 4690-4700 11 p.

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

  • Pyridine
  • Dimers
  • Ground state
  • Uranium
  • Ligands
  41 Scopus citations

• Investigations of the electronic structure of arene-bridged diuranium complexes

  Vlaisavljevich, B., Diaconescu, P. L., Lukens, W. L., Gagliardi, L. & Cummins, C. C., Mar 11 2013, In: Organometallics. 32, 5, p. 1341-1352 12 p.

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

  • Electronic structure
  • Toluene
  • Uranium
  • toluene
  • uranium
  59 Scopus citations

• Lead-Free Double Perovskites Cs 2 InCuCl 6 and (CH 3 NH 3 ) 2 InCuCl 6 : Electronic, Optical, and Electrical Properties

  Pham, H. Q., Holmes, R. J., Aydil, E. & Gagliardi, L., 2019, In: Nanoscale.

  Research output: Contribution to journal › Article › peer-review
  11 Scopus citations

• Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires

  Smith, C. E., Odoh, S. O., Ghosh, S., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Dec 23 2015, In: Journal of the American Chemical Society. 137, 50, p. 15732-15741 10 p.

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

  • Density Functional Theory
  • Thiophene
  • Thiophenes
  • Gene Conversion
  • Wire
  52 Scopus citations

• Low-coordinate iron(I) and manganese(I) dimers: Kinetic stabilization of an exceptionally short Fe-Fe multiple bond

  Fohlmeister, L., Liu, S., Schulten, C., Moubaraki, B., Stasch, A., Cashion, J. D., Murray, K. S., Gagliardi, L. & Jones, C., Aug 13 2012, In: Angewandte Chemie - International Edition. 51, 33, p. 8294-8298 5 p.

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

  • Dimers
  • Manganese
  • Iron
  • Stabilization
  • Bromides
  64 Scopus citations

• Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling

  Sharma, P., Truhlar, D. G. & Gagliardi, L., Sep 30 2020, In: Journal of the American Chemical Society. 142, 39, p. 16644-16650 7 p.

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

  • Quantum chemistry
  • Dimers
  • Magnetic couplings
  • Ligands
  • Chromium

• MC-PDFT can calculate singlet-triplet splittings of organic diradicals

  Stoneburner, S. J., Truhlar, D. G. & Gagliardi, L., Feb 14 2018, In: Journal of Chemical Physics. 148, 6, 064108.

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

  • density functional theory
  • Discrete Fourier transforms
  • Molecules
  • Contamination
  • contamination
  14 Scopus citations

• Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe₂(dobdc)

  Verma, P., Vogiatzis, K. D., Planas, N., Borycz, J., Xiao, D. J., Long, J. R., Gagliardi, L. & Truhlar, D. G., May 6 2015, In: Journal of the American Chemical Society. 137, 17, p. 5770-5781 12 p.

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

  • ferryl iron
  • Ethane
  • Hydroxylation
  • Magnesium
  • Ethanol
  85 Scopus citations

• Metal-alane adducts with zero-valent nickel, cobalt, and iron

  Rudd, P. A., Liu, S., Gagliardi, L., Young, V. G. & Lu, C. C., Dec 28 2011, In: Journal of the American Chemical Society. 133, 51, p. 20724-20727 4 p.

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

  • Coordination Complexes
  • Cobalt
  • Nickel
  • Iron
  • Metals
  106 Scopus citations

• Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

  Wu, X. P., Gagliardi, L. & Truhlar, D. G., Jan 28 2019, In: Journal of Chemical Physics. 150, 4, 041701.

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

  • Metal-Organic Frameworks
  • Cerium
  • water splitting
  • cerium
  • Doping (additives)
  20 Scopus citations

• Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

  Yang, D., Odoh, S. O., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jun 17 2015, In: Journal of the American Chemical Society. 137, 23, p. 7391-7396 6 p.

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

  • Metal-Organic Frameworks
  • Iridium
  • Catalyst supports
  • Carbon Monoxide
  • Density Functional Theory
  160 Scopus citations

• Metal-Organic Frameworks with Metal-Catecholates for O₂/N₂ Separation

  Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C. J., Siepmann, J. I. & Gagliardi, L., May 23 2019, In: Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.

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

  • Metal-Organic Frameworks
  • Metals
  • metals
  • Binding energy
  • density functional theory
  7 Scopus citations