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• 2019

  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

• 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 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

• 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

• 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

• 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

• 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

• OpenMolcas: From Source Code to Insight

  Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F. & 43 others, Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P. & Lindh, R., Nov 12 2019, In: Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964 40 p.

  Research output: Contribution to journal › Review article › peer-review

  • Wave functions
  • Circular Dichroism
  • Potential energy surfaces
  • Computational chemistry
  • platforms
  108 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

• 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

• 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

• State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

  Zhou, C., Gagliardi, L. & Truhlar, D. G., 2019, In: Physical Chemistry Chemical Physics. 21, 25, p. 13486-13493 8 p.

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

  • Potential energy surfaces
  • methylamine
  • potential energy
  • Electronic states
  • density functional theory
  3 Scopus citations

• Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework

  Simons, M. C., Vitillo, J. G., Babucci, M., Hoffman, A. S., Boubnov, A., Beauvais, M. L., Chen, Z., Cramer, C. J., Chapman, K. W., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L. & Bhan, A., Nov 13 2019, In: Journal of the American Chemical Society. 141, 45, p. 18142-18151 10 p.

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

  • Metal-Organic Frameworks
  • Density Functional Theory
  • Alkanes
  • N(1)-methyl-2-lysergic acid diethylamide
  • Propanol
  17 Scopus citations

• Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides

  Galley, S. S., Pattenaude, S. A., Gaggioli, C. A., Qiao, Y., Sperling, J. M., Zeller, M., Pakhira, S., Mendoza-Cortes, J. L., Schelter, E. J., Albrecht-Schmitt, T. E., Gagliardi, L. & Bart, S. C., Jan 1 2019, In: Journal of the American Chemical Society.

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

  • Berkelium
  • Californium
  • Actinoid Series Elements
  • Lanthanoid Series Elements
  • Rare earth elements
  15 Scopus citations

• The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal-organic frameworks

  Yang, B., Sharkas, K., Gagliardi, L. & Truhlar, D. G., 2019, In: Catalysis Science and Technology. 9, 24, p. 7003-7015 13 p.

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

  • Metal-Organic Frameworks
  • yttria
  • Transition metals
  • Yttrium oxide
  • Hydrogen

• Tuning the Properties of Zr ₆ O ₈ Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

  Wei, R., Gaggioli, C. A., Li, G., Islamoglu, T., Zhang, Z., Yu, P., Farha, O. K., Cramer, C. J., Gagliardi, L., Yang, D. & Gates, B. C., Mar 12 2019, In: Chemistry of Materials. 31, 5, p. 1655-1663 9 p.

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

  • Metal-Organic Frameworks
  • Metalorganic frameworks
  • Ligands
  • Benzene
  • Trifluoroacetic Acid
  25 Scopus citations

• Valence ππ∗ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

  Sharma, P., Bernales, V., Truhlar, D. G. & Gagliardi, L., Jan 3 2019, In: Journal of Physical Chemistry Letters. 10, 1, p. 75-81 7 p.

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

  • Benzene
  • benzene
  • density functional theory
  • valence
  • Excitation energy
  11 Scopus citations

• Weak interactions in alkaline earth metal dimers by pair-density functional theory

  Bao, J. J., Gagliardi, L. & Truhlar, D. G., Feb 21 2019, In: Journal of Physical Chemistry Letters. 10, 4, p. 799-805 7 p.

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

  • Alkaline Earth Metals
  • Alkaline earth metals
  • Dimers
  • alkaline earth metals
  • dimers
  5 Scopus citations
• 2018

  Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

  Sharma, P., Truhlar, D. G. & Gagliardi, L., Feb 13 2018, In: Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

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

  • density functional theory
  • Carrier concentration
  • Molecules
  • functionals
  • virial theorem
  12 Scopus citations

• Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

  Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In: Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

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

  • Transition metals
  • catechol
  • Screening
  • screening
  • transition metals
  4 Scopus citations

• Analytic Gradients for Complete Active Space Pair-Density Functional Theory

  Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In: Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

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

  • Wave functions
  • density functional theory
  • wave functions
  • gradients
  • molecular properties
  18 Scopus citations

• Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

  Bao, J. J., Dong, S. S., Gagliardi, L. & Truhlar, D. G., Apr 10 2018, In: Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.

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

  • density functional theory
  • Excitation energy
  • electronics
  • excitation
  • Wave functions
  26 Scopus citations

• Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

  Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In: Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

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

  • Metal-Organic Frameworks
  • Dimerization
  • Atomic layer deposition
  • Catalyst selectivity
  • ethylene
  47 Scopus citations

• Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

  Pham, H. Q., Bernales, V. & Gagliardi, L., Apr 10 2018, In: Journal of Chemical Theory and Computation. 14, 4, p. 1960-1968 9 p.

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

  • embedding
  • self consistent fields
  • azomethane
  • single bond
  • Wave functions
  19 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

• 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

• 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

• Combining Wave Function Methods with Density Functional Theory for Excited States

  Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In: Chemical Reviews. 118, 15, p. 7249-7292 44 p.

  Research output: Contribution to journal › Review article › peer-review

  • Excited states
  • Wave functions
  • Electronic structure
  67 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 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

• Erratum: Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO ₄ ^- " [J. Chem. Phys. 148, 124305 (2018) (The Journal of chemical physics (2018) 148 12 (124305))

  Sharma, P., Truhlar, D. G. & Gagliardi, L., Apr 28 2018, In: The Journal of chemical physics. 148, 16, 1 p.

  Research output: Contribution to journal › Comment/debate › peer-review

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• Structure and Dynamics of Zr₆O₈ Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

  Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In: Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

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

  • Metal-Organic Frameworks
  • Dehydration
  • Ethers
  • Ether
  • Ethanol
  80 Scopus citations

• Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

  Gaggioli, C. A. & Gagliardi, L., Jul 16 2018, In: Inorganic chemistry. 57, 14, p. 8098-8105 8 p.

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

  • Plutonium
  • plutonium
  • Electronic structure
  • Magnets
  • ligands
  14 Scopus citations

• Transition states of spin-forbidden reactions

  Yang, B., Gagliardi, L. & Truhlar, D. G., 2018, In: Physical Chemistry Chemical Physics. 20, 6, p. 4129-4136 8 p.

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

  • Association reactions
  • Orbits
  • Potential energy surfaces
  • Carbon Monoxide
  • association reactions
  17 Scopus citations

• Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings

  Wooles, A. J., Mills, D. P., Tuna, F., McInnes, E. J. L., Law, G. T. W., Fuller, A. J., Kremer, F., Ridgway, M., Lewis, W., Gagliardi, L., Vlaisavljevich, B. & Liddle, S. T., Dec 1 2018, In: Nature communications. 9, 1, 2097.

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

  Open Access

  • Uranium
  • uranium
  • Carbon
  • valence
  • rings
  12 Scopus citations