Find Research outputs

Search results

• Article

  Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

  Planas, N., Ono, T., Vaquer, L., Miró, P., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., 2011, In: Physical Chemistry Chemical Physics. 13, 43, p. 19480-19484 5 p.

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

  • Ruthenium
  • ruthenium
  • Carbon Dioxide
  • carbon dioxide
  • catalysts
  20 Scopus citations

• Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes

  Ono, T., Planas, N., Mirõ, P., Ertem, M. Z., Escudero-Adán, E. C., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Dec 2013, In: ChemCatChem. 5, 12, p. 3897-3903 7 p.

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

  • Ruthenium
  • ruthenium
  • Carbon Dioxide
  • carbon dioxide
  • catalysts
  8 Scopus citations

• Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

  Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B., Aug 15 2018, In: Catalysis Today. 312, p. 149-157 9 p.

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

  Open Access

  • 1-butene
  • Dimerization
  • ethylene
  • Butenes
  • Transition metals
  5 Scopus citations

• Catalytic Silylation of Dinitrogen with a Dicobalt Complex

  Siedschlag, R. B., Bernales, V., Vogiatzis, K. D., Planas, N., Clouston, L. J., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2015, In: Journal of the American Chemical Society. 137, 14, p. 4638-4641 4 p.

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

  • Metals
  • Cobalt
  • Amines
  • Reforming reactions
  • Catalytic Domain
  101 Scopus citations

• Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers

  Qiu, J., Vlaisavljevich, B., Jouffret, L., Nguyen, K., Szymanowski, J. E. S., Gagliardi, L. & Burns, P. C., May 4 2015, In: Inorganic chemistry. 54, 9, p. 4445-4455 11 p.

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

  • Dimers
  • Electronic structure
  • Dihedral angle
  • peroxides
  • Peroxides
  35 Scopus citations

• Cerium Metal-Organic Framework for Photocatalysis

  Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In: Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

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

  • Metal-Organic Frameworks
  • Cerium
  • Ligands
  • Charge transfer
  • Metals
  88 Scopus citations

• C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

  Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In: ACS Catalysis. 8, 4, p. 2864-2869 6 p.

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

  • Metalorganic frameworks
  • Oxides
  • Doping (additives)
  • Atoms
  • Metal-Organic Frameworks
  15 Scopus citations

• Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) ₂ ] by Gas Adsorption

  Aubrey, M. L., Kapelewski, M. T., Melville, J. F., Oktawiec, J., Presti, D., Gagliardi, L. & Long, J. R., Mar 27 2019, In: Journal of the American Chemical Society. 141, 12, p. 5005-5013 9 p.

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

  • Adsorbates
  • Gas adsorption
  • Charge transfer
  • Hydrocarbons
  • Adsorption
  26 Scopus citations

• CO₂ adsorption in Fe₂(dobdc): A classical force field parameterized from quantum mechanical calculations

  Borycz, J., Lin, L. C., Bloch, E. D., Kim, J., Dzubak, A. L., Maurice, R., Semrouni, D., Lee, K., Smit, B. & Gagliardi, L., Jun 12 2014, In: Journal of Physical Chemistry C. 118, 23, p. 12230-12240 11 p.

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

  • Adsorption isotherms
  • Metal-Organic Frameworks
  • field theory (physics)
  • isotherms
  • Adsorption
  35 Scopus citations

• CO₂ induced phase transitions in diamine-appended metal-organic frameworks

  Vlaisavljevich, B., Odoh, S. O., Schnell, S. K., Dzubak, A. L., Lee, K., Planas, N., Neaton, J. B., Gagliardi, L. & Smit, B., Jun 15 2015, In: Chemical Science. 6, 9, p. 5177-5185 9 p.

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

  • Metal-Organic Frameworks
  • Diamines
  • Phase transitions
  • Adsorption
  • Isotherms
  33 Scopus citations

• Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: Proton topologies of NU-1000

  Wu, X., Gagliardi, L. & Truhlar, D. G., 2018, In: Physical Chemistry Chemical Physics. 20, 3, p. 1778-1786 9 p.

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

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

• Combined triple and double bonds to uranium: The N≡U=N-H uranimine nitride molecule prepared in solid argon

  Wang, X., Andrews, L., Vlaisavljevich, B. & Gagliardi, L., Apr 18 2011, In: Inorganic Chemistry. 50, 8, p. 3826-3831 6 p.

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

  • Ground state
  • Uranium
  • solidified gases
  • Argon
  • Nitrides
  32 Scopus citations

• Computational design of functionalized metal-organic framework nodes for catalysis

  Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In: ACS Central Science. 4, 1, p. 5-19 15 p.

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

  Open Access

  • Metal-Organic Frameworks
  • Catalysis
  • Natural gas
  75 Scopus citations

• Computational insights into uranium complexes supported by redox-active α-diimine ligands

  Manni, G. L., Walensky, J. R., Kraft, S. J., Forrest, W. P., Pérez, L. M., Hall, M. B., Gagliardi, L. & Bart, S. C., Feb 20 2012, In: Inorganic chemistry. 51, 4, p. 2058-2064 7 p.

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

  • Uranium
  • Oxidation-Reduction
  • ligands
  • uranium
  • uranium compounds
  18 Scopus citations

• Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

  Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., Apr 2018, In: Journal of Catalysis. 360, p. 160-167 8 p.

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

  Open Access

  • Dimerization
  • Metalorganic frameworks
  • Transition metals
  • Catalyst selectivity
  • ethylene
  18 Scopus citations

• Computational Study of Structural and Electronic Properties of Lead-Free CsMI₃ Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

  Ray, D., Clark, C., Pham, H. Q., Borycz, J., Holmes, R. J., Aydil, E. S. & Gagliardi, L., Apr 12 2018, In: Journal of Physical Chemistry C. 122, 14, p. 7838-7848 11 p.

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

  • perovskite
  • Perovskite
  • Structural properties
  • functionals
  • Lead
  25 Scopus citations

• Controversial electronic structures and energies of Fe₂, Fe₂⁺, and Fe₂^- resolved by RASPT2 calculations

  Hoyer, C. E., Manni, G. L., Truhlar, D. G. & Gagliardi, L., Nov 28 2014, In: Journal of Chemical Physics. 141, 20, 204309.

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

  • Ground state
  • Electronic structure
  • Electrons
  • electronic structure
  • Molecules
  15 Scopus citations

• Cooperative insertion of CO₂ in diamine-appended metal-organic frameworks

  McDonald, T. M., Mason, J. A., Kong, X., Bloch, E. D., Gygi, D., Dani, A., Crocellà, V., Giordanino, F., Odoh, S. O., Drisdell, W. S., Vlaisavljevich, B., Dzubak, A. L., Poloni, R., Schnell, S. K., Planas, N., Lee, K., Pascal, T., Wan, L. F., Prendergast, D., Neaton, J. B. & 6 others, Smit, B., Kortright, J. B., Gagliardi, L., Bordiga, S., Reimer, J. A. & Long, J. R., Mar 19 2015, In: Nature. 519, 7543, p. 303-308 6 p.

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

  • Metal-Organic Frameworks
  • Diamines
  • Amines
  • Carbon Sequestration
  • Adsorption
  616 Scopus citations

• 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
  162 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
  26 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
  114 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
  20 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
  13 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
  24 Scopus citations

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

  Pratik, S. M., 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
  7 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, J., 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
  35 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., Sep 18 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
  14 Scopus citations