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• Article

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

  Zhou, C., Gagliardi, L. & Truhlar, D. G., Jan 1 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
  2 Scopus citations

• Stretch effects induced by molecular strain on weakening σ-bonds: Molecular design of long-lived diradicals (biradicals)

  Abe, M., Furunaga, H., Ma, D., Gagliardi, L. & Bodwell, G. J., Sep 7 2012, In: Journal of Organic Chemistry. 77, 17, p. 7612-7619 8 p.

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

  • undecane
  • Cyclopentanes
  • Energy barriers
  • Derivatives
  21 Scopus citations

• Strong correlation treated via effective hamiltonians and perturbation theory

  Li Manni, G., Aquilante, F. & Gagliardi, L., Jan 21 2011, In: Journal of Chemical Physics. 134, 3, 034114.

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

  • Wave functions
  • Hamiltonians
  • perturbation theory
  • optimization
  • releasing
  49 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
  15 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
  78 Scopus citations

• Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks

  Mandal, M., Cramer, C. J., Truhlar, D. G., Sauer, J. & Gagliardi, L., Sep 4 2020, In: ACS Catalysis. 10, 17, p. 10051-10059 9 p.

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

  • Metal-Organic Frameworks
  • Vanadium
  • Catalyst supports
  • Oxides
  • Catalysts
  1 Scopus citations

• Sulfur Vacancy Clustering and Its Impact on Electronic Properties in Pyrite FeS₂

  Ray, D., Voigt, B., Manno, M., Leighton, C., Aydil, E. S. & Gagliardi, L., Jun 9 2020, In: Chemistry of Materials. 32, 11, p. 4820-4831 12 p.

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

  • pyrite
  • Pyrites
  • Vacancies
  • Sulfur
  • Defects
  2 Scopus citations

• Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation

  Yang, D., Gaggioli, C. A., Conley, E., Babucci, M., Gagliardi, L. & Gates, B. C., Feb 2020, In: Journal of Catalysis. 382, p. 165-172 8 p.

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

  • Metal-Organic Frameworks
  • Iridium
  • ethylene
  • Hydrogenation
  • hydrogenation
  8 Scopus citations

• Synthesis and characterization of the first 2 D neptunyl structure stabilized by side-on cation-cation interactions

  Vlaisavljevich, B., Mirõ, P., Ma, D., Sigmon, G. E., Burns, P. C., Cramer, C. J. & Gagliardi, L., Feb 25 2013, In: Chemistry - A European Journal. 19, 9, p. 2937-2941 5 p.

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

  • Positive ions
  • Cations
  • Ligands
  • Chelation
  • Ground state
  15 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
  13 Scopus citations

• Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel

  Eisenhart, R. J., Carlson, R. K., Boyle, K. M., Gagliardi, L. & Lu, C. C., Jan 1 2015, In: Inorganica Chimica Acta. 424, p. 336-344 9 p.

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

  • phosphine
  • phosphines
  • Oxidation-Reduction
  • reactivity
  • Cyclic voltammetry
  2 Scopus citations

• Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters

  Grant, D. J., Weng, Z., Jouffret, L. J., Burns, P. C. & Gagliardi, L., Jul 16 2012, In: Inorganic chemistry. 51, 14, p. 7801-7809 9 p.

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

  • persulfides
  • Fullerenes
  • Dihedral angle
  • topology
  • Peroxides
  20 Scopus citations

• Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

  Vogiatzis, K. D., Li Manni, G., Stoneburner, S. J., Ma, D. & Gagliardi, L., Jul 14 2015, In: Journal of Chemical Theory and Computation. 11, 7, p. 3010-3021 12 p.

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

  • nickel dioxide
  • self consistent fields
  • Excitation energy
  • furan
  • Pyrroles
  26 Scopus citations

• Systematic variation of metal-metal bond order in metal-chromium complexes

  Clouston, L. J., Siedschlag, R. B., Rudd, P. A., Planas, N., Hu, S., Miller, A. D., Gagliardi, L. & Lu, C. C., Sep 4 2013, In: Journal of the American Chemical Society. 135, 35, p. 13142-13148 7 p.

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

  • Coordination Complexes
  • Chromium
  • Metals
  • Transition metals
  • Iron
  95 Scopus citations

• Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

  Kim, I. S., Borycz, J., Platero-Prats, A. E., Tussupbayev, S., Wang, T. C., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jul 14 2015, In: Chemistry of Materials. 27, 13, p. 4772-4778 7 p.

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

  • Metal-Organic Frameworks
  • Atomic layer deposition
  • Metals
  • Atoms
  • Dehydration
  80 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., Jan 1 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

• The generalized active space concept in multiconfigurational self-consistent field methods

  Ma, D., Li Manni, G. & Gagliardi, L., Jul 28 2011, In: Journal of Chemical Physics. 135, 4, 044128.

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

  • Wave functions
  • self consistent fields
  • Atoms
  • Molecules
  • wave functions
  142 Scopus citations

• The ligand-based quintuple bond-shortening concept and some of its limitations

  Noor, A., Bauer, T., Todorova, T. K., Weber, B., Gagliardi, L. & Kempe, R., Jul 22 2013, In: Chemistry - A European Journal. 19, 30, p. 9825-9832 8 p.

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

  • Ligands
  • Metals
  • Chromium
  • Atoms
  • Isomers
  50 Scopus citations

• The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework

  Planas, N., Dzubak, A. L., Poloni, R., Lin, L. C., McManus, A., McDonald, T. M., Neaton, J. B., Long, J. R., Smit, B. & Gagliardi, L., May 22 2013, In: Journal of the American Chemical Society. 135, 20, p. 7402-7405 4 p.

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

  • Metal-Organic Frameworks
  • Amines
  • Adsorption
  • Carbon Dioxide
  • Carbon dioxide
  146 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

• Theoretic study of the electronic spectra of neutral and cationic PaO and PaO₂

  Kovács, A., Infante, I. & Gagliardi, L., Jun 1 2013, In: Structural Chemistry. 24, 3, p. 917-925 9 p.

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

  • Protactinium
  • Excitation energy
  • Ground state
  • electronic spectra
  • protactinium
  7 Scopus citations

• The role of cations in uranyl nanocluster association: A molecular dynamics study

  Newcomb, K., Bernales, V., Tiwari, S. P., Gagliardi, L. & Maginn, E. J., Jan 1 2020, In: Physical Chemistry Chemical Physics. 22, 4, p. 1847-1854 8 p.

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

  • Nanoclusters
  • Molecular dynamics
  • nanoclusters
  • Cations
  • cations

• The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments

  Arteaga, A., Ray, D., Glass, E., Martin, N. P., Zakharov, L. N., Gagliardi, L. & Nyman, M., Feb 3 2020, In: Inorganic chemistry. 59, 3, p. 1633-1641 9 p.

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

  • Organic solvents
  • peroxides
  • Peroxides
  • polyoxometalate I
  • capsules
  4 Scopus citations

• Thorium and uranium carbide cluster cations in the gas phase: Similarities and differences between thorium and uranium

  Pereira, C. C. L., Maurice, R., Lucena, A. F., Hu, S., Gonçalves, A. P., Marçalo, J., Gibson, J. K., Andrews, L. & Gagliardi, L., Oct 7 2013, In: Inorganic Chemistry. 52, 19, p. 10968-10975 8 p.

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

  • Uranium carbide
  • Thorium
  • uranium carbides
  • Uranium
  • thorium
  13 Scopus citations

• Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

  Stoneburner, S. J., Truhlar, D. G. & Gagliardi, L., Feb 13 2020, In: Journal of Physical Chemistry A. 124, 6, p. 1187-1195 9 p.

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

  • Ground state
  • Transition metals
  • transition metals
  • density functional theory
  • Coordination Complexes
  4 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
  16 Scopus citations

• Tuning Catalytic Sites on Zr₆O₈ Metal-Organic Framework Nodes via Ligand and Defect Chemistry Probed with tert-Butyl Alcohol Dehydration to Isobutylene

  Yang, D., Gaggioli, C. A., Ray, D., Babucci, M., Gagliardi, L. & Gates, B. C., Apr 29 2020, In: Journal of the American Chemical Society. 142, 17, p. 8044-8056 13 p.

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

  • isobutylene
  • Metal-Organic Frameworks
  • tert-Butyl Alcohol
  • Ligands
  • Dehydration
  19 Scopus citations

• 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
  21 Scopus citations

• Unravelling the hydration structure of ThX₄ (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

  Spezia, R., Beuchat, C., Vuilleumier, R., D'Angelo, P. & Gagliardi, L., Jun 7 2012, In: Journal of Physical Chemistry B. 116, 22, p. 6465-6475 11 p.

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

  • X ray absorption spectroscopy
  • Molecular dynamics
  • hydration
  • absorption spectroscopy
  • molecular dynamics
  22 Scopus citations

• Unusual structure, bonding and properties in a californium borate

  Polinski, M. J., Garner, E. B., Maurice, R., Planas, N., Stritzinger, J. T., Parker, T. G., Cross, J. N., Green, T. D., Alekseev, E. V., Van Cleve, S. M., Depmeier, W., Gagliardi, L., Shatruk, M., Knappenberger, K. L., Liu, G., Skanthakumar, S., Soderholm, L., Dixon, D. A. & Albrecht-Schmitt, T. E., May 2014, In: Nature Chemistry. 6, 5, p. 387-392 6 p.

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

  • Californium
  • Borates
  • Actinoid Series Elements
  • Actinides
  • Lanthanoid Series Elements
  70 Scopus citations

• Unusual structure, bonding and properties in a californium borate.

  Polinski, M. J., Garner, E. B., Maurice, R., Planas, N., Stritzinger, J. T., Parker, T. G., Cross, J. N., Green, T. D., Alekseev, E. V., Van Cleve, S. M., Depmeier, W., Gagliardi, L., Shatruk, M., Knappenberger, K. L., Liu, G., Skanthakumar, S., Soderholm, L., Dixon, D. A. & Albrecht-Schmitt, T. E., Jan 1 2014, In: Nature Chemistry. 6, 5, p. 387-392 6 p.

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

  • Californium
  • Borates
  • Actinoid Series Elements
  • Actinides
  • Lanthanoid Series Elements

• UO₂²⁺ uptake by proteins: Understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity

  Odoh, S. O., Bondarevsky, G. D., Karpus, J., Cui, Q., He, C., Spezia, R. & Gagliardi, L., Dec 17 2014, In: Journal of the American Chemical Society. 136, 50, p. 17484-17494 11 p.

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

  • Carrier Proteins
  • Free energy
  • Protein Binding
  • Proteins
  • Ions
  41 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

• Uranium and thorium hydride complexes as multielectron reductants: A combined neutron diffraction and quantum chemical study

  Grant, D. J., Stewart, T. J., Bau, R., Miller, K. A., Mason, S. A., Gutmann, M., McIntyre, G. J., Gagliardi, L. & Evans, W. J., Mar 19 2012, In: Inorganic chemistry. 51, 6, p. 3613-3624 12 p.

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

  • Thorium
  • Uranium
  • Neutron diffraction
  • Reducing Agents
  • thorium
  25 Scopus citations

• Uranium oxo and superoxo cations revealed using infrared spectroscopy in the gas phase

  Ricks, A. M., Gagliardi, L. & Duncan, M. A., Jul 21 2011, In: Journal of Physical Chemistry Letters. 2, 14, p. 1662-1666 5 p.

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

  • Uranium
  • Infrared spectroscopy
  • Positive ions
  • Photodissociation
  • Cations
  24 Scopus citations

• Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications

  Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C. J., Spezia, R. & Gagliardi, L., Oct 23 2014, In: Journal of Physical Chemistry C. 118, 42, p. 24730-24740 11 p.

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

  • Nanocapsules
  • Peroxides
  • peroxides
  • field theory (physics)
  • aqueous solutions
  19 Scopus citations

• Using nature's blueprint to expand catalysis with Earth-abundant metals

  Bullock, R. M., Che, J. G., Gagliardi, L., Chiri, P. J., Farh, O. K., Hendo, C. H., Jone, C. W., Keit, J. A., Klosin, J., Mintee, S. D., Morri, R. H., Radosevic, A. T., Rauchfus, T. B., Strotma, N. A., Vojvodic, A., War, T. R., Yan, J. Y. & Surendranath, Y., Aug 14 2020, In: Science. 369, 6505, eabc3183.

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

  • Catalysis
  • Metals
  • Thermotolerance
  • Platinum
  • Oxidation-Reduction
  7 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

• Variational Localized Active Space Self-Consistent Field Method

  Hermes, M. R., Pandharkar, R. & Gagliardi, L., Aug 11 2020, In: Journal of Chemical Theory and Computation. 16, 8, p. 4923-4937 15 p.

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

  • Wave functions
  • self consistent fields
  • wave functions
  • orbitals
  • fragmentation
  2 Scopus citations

• Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study

  Vlaisavljevich, B., Miró, P., Koballa, D., Todorova, T. K., Daly, S. R., Girolami, G. S., Cramer, C. J. & Gagliardi, L., Nov 8 2012, In: Journal of Physical Chemistry C. 116, 44, p. 23194-23200 7 p.

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

  • Actinoid Series Elements
  • Lanthanoid Series Elements
  • Rare earth elements
  • Actinides
  • volatility
  12 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

• Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes

  Desai, S. P., Ye, J., Zheng, J., Ferrandon, M. S., Webber, T. E., Platero-Prats, A. E., Duan, J., Garcia-Holley, P., Camaioni, D. M., Chapman, K. W., Delferro, M., Farha, O. K., Fulton, J. L., Gagliardi, L., Lercher, J. A., Penn, L., Stein, A. & Lu, C. C., Nov 14 2018, In: Journal of the American Chemical Society. 140, 45, p. 15309-15318 10 p.

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

  • Metal-Organic Frameworks
  • Rhodium
  • Alkynes
  • Alkenes
  • Gallium
  31 Scopus citations

• X-ray absorption spectroscopic and computational investigation of a possible S⋯S interaction in the [Cu ₃S ₂] ³⁺ core

  Sarangi, R., Yang, L., Winikoff, S. G., Gagliardi, L., Cramer, C. J., Tolman, W. B. & Solomon, E. I., Nov 2 2011, In: Journal of the American Chemical Society. 133, 43, p. 17180-17191 12 p.

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

  • X-Ray Absorption Spectroscopy
  • X ray absorption
  • Electronic structure
  • Sulfides
  • Copper
  28 Scopus citations
• Chapter

  Modeling metal-metal multiple bonds with multireference quantum chemical methods

  Gagliardi, L., Jul 8 2014, The Chemical Bond: Chemical Bonding Across the Periodic Table. Wiley-Blackwell, Vol. 9783527333158. p. 253-268 16 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

  • Metals
  • Quantum chemistry
  • Ligands
  • Molecules
  • Oxidation
  3 Scopus citations

• Quantum Chemical Characterization of Water Oxidation Catalysts

  Miró, P., Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jun 3 2014, Molecular Water Oxidation Catalysis: A Key Topic for New Sustainable Energy Conversion Schemes. Wiley-Blackwell, Vol. 9781118413371. p. 233-255 23 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

  • Oxidation
  • Catalysts
  • Water
  • corrole
  • Iron
  2 Scopus citations
• Comment/debate

  Correction: CO₂ induced phase transitions in diamine-appended metal-organic frameworks (Chemical Science (2015) 6 (5177-5185) DOI: 10.1039/c5sc01828e)

  Vlaisavljevich, B., Schnell, S. K., Dzubak, A. L., Lee, K., Planas, N., Neaton, J. B., Gagliardi, L. & Smit, B., 2019, In: Chemical Science. 10, 35, p. 8265-8272 8 p.

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

  Open Access

  • Metal-Organic Frameworks
  • Diamines
  • Phase transitions
  • Amines
  • Metals

• Erratum: On the nature of actinide-and lanthanide-metal bonds in heterobimetallic compounds (Chemistry - A European Journal (2011) 17)

  Vlaisavljevich, B., Miró, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 25 2011, In: Chemistry - A European Journal. 17, 31, p. 8509 1 p.

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

• 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

• Erratum: Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications (J. Phys. Chem. C (2014) 118:42 (24730-24740) DOI:10.1021/jp504147s)

  Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C., Spezia, R. & Gagliardi, L., Jul 9 2015, In: Journal of Physical Chemistry C. 119, 27, 1 p.

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

• Erratum: Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions (J. Phys. Chem. Lett. (2015) 6:21 (4181-4188) 10.1021/acs.jpclett.5b01888)

  Hoyer, C. E., Gagliardi, L. & Truhlar, D. G., Dec 7 2015, In: Journal of Physical Chemistry Letters. 6, 24, 1 p.

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