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  • Laura Gagliardi
2015

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 journalArticle

40 Scopus citations
2013

Actinide metallocene hydride chemistry: C-H activation in tetramethylcyclopentadienyl ligands to form [μ-η5-C 5Me3H(CH2)-κc ]2- tuck-over ligands in a tetrathorium octahydride complex

Siladke, N. A., Webster, C. L., Walensky, J. R., Takase, M. K., Ziller, J. W., Grant, D. J., Gagliardi, L. & Evans, W. J., Nov 11 2013, In : Organometallics. 32, 21, p. 6522-6531 10 p.

Research output: Contribution to journalArticle

36 Scopus citations
2015
49 Scopus citations
2019

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

Dong, 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 journalArticle

2 Scopus citations
2017

Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

Vogiatzis, K. D., Li, G., Hensen, E. J. M., Gagliardi, L. & Pidko, E. A., Oct 12 2017, In : Journal of Physical Chemistry C. 121, 40, p. 22295-22302 8 p.

Research output: Contribution to journalArticle

Open Access
37 Scopus citations
28 Scopus citations
2013

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 journalArticle

33 Scopus citations
2019
17 Scopus citations
2013

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 journalArticle

34 Scopus citations
2017

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Li, Z., Peters, A. W., Bernales, V., Ortuño, M. A., Schweitzer, N. M., Destefano, M. R., Gallington, L. C., Platero-Prats, A. E., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jan 25 2017, In : ACS Central Science. 3, 1, p. 31-38 8 p.

Research output: Contribution to journalArticle

Open Access
123 Scopus citations
Open Access
18 Scopus citations

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Ogden, W. A., Ghosh, S., Bruzek, M. J., Mcgarry, K. A., Balhorn, L., Young, V., Purvis, L. J., Wegwerth, S. E., Zhang, Z., Serratore, N. A., Cramer, C. J., Gagliardi, L. & Douglas, C. J., Feb 1 2017, In : Crystal Growth and Design. 17, 2, p. 643-658 16 p.

Research output: Contribution to journalArticle

10 Scopus citations
2020

Actinide 2-metallabiphenylenes that satisfy Hückel’s rule

Pagano, J. K., Xie, J., Erickson, K. A., Cope, S. K., Scott, B. L., Wu, R., Waterman, R., Morris, D. E., Yang, P., Gagliardi, L. & Kiplinger, J. L., Feb 27 2020, In : Nature. 578, 7796, p. 563-567 5 p.

Research output: Contribution to journalArticle

3 Scopus citations
2014

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 proceedingChapter

2 Scopus citations
2012

Ab initio carbon capture in open-site metal-organic frameworks

Dzubak, A. L., Lin, L. C., Kim, J., Swisher, J. A., Poloni, R., Maximoff, S. N., Smit, B. & Gagliardi, L., Oct 2012, In : Nature Chemistry. 4, 10, p. 810-816 7 p.

Research output: Contribution to journalArticle

219 Scopus citations
2015

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 journalArticle

38 Scopus citations
2017

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Spivak, M., Vogiatzis, K. D., Cramer, C. J., Graaf, C. D. & Gagliardi, L., Mar 2 2017, In : Journal of Physical Chemistry A. 121, 8, p. 1726-1733 8 p.

Research output: Contribution to journalArticle

12 Scopus citations
2015

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 journalArticle

31 Scopus citations
2017

Molecular rhodium complexes supported on the metal-oxide-like nodes of metal organic frameworks and on zeolite HY: Catalysts for ethylene hydrogenation and dimerization

Bernales, V., Yang, D., Yu, J., Gümüşlu, G., Cramer, C., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : ACS Applied Materials and Interfaces. 9, 39, p. 33511-33520 10 p.

Research output: Contribution to journalArticle

36 Scopus citations
2013

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 journalArticle

8 Scopus citations
2017

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: Node modification by atomic layer deposition of aluminium

Yang, D., Momeni, M. R., Demir, H., Pahls, D. R., Rimoldi, M., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : Faraday Discussions. 201, p. 195-206 12 p.

Research output: Contribution to journalReview article

12 Scopus citations
2019

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 journalComment/debate

Open Access
2015

Ab initio derived force fields for predicting CO2 adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Haldoupis, E., Borycz, J., Shi, H., Vogiatzis, K. D., Bai, P., Queen, W. L., Gagliardi, L. & Siepmann, J. I., Jul 16 2015, In : Journal of Physical Chemistry C. 119, 28, p. 16058-16071 14 p.

Research output: Contribution to journalArticle

51 Scopus citations
2020

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 journalArticle

2011

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 journalComment/debate

2013

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 journalArticle

57 Scopus citations
2011

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 journalArticle

45 Scopus citations
2017

Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions

Anderson, N. H., Xie, J., Ray, D., Zeller, M., Gagliardi, L. & Bart, S. C., Sep 1 2017, In : Nature Chemistry. 9, 9, p. 850-855 6 p.

Research output: Contribution to journalArticle

30 Scopus citations
2013
19 Scopus citations
2019

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 journalArticle

13 Scopus citations
2014

Pyrene-edged FeII4L6 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 journalArticle

66 Scopus citations
2020
2015

Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation

Clouston, L. J., Bernales, V., Carlson, R. K., Gagliardi, L. & Lu, C. C., Jul 1 2015, In : Inorganic chemistry. 54, 19, p. 9263-9270 8 p.

Research output: Contribution to journalArticle

48 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 journalArticle

96 Scopus citations
2019
3 Scopus citations
2014

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 journalArticle

159 Scopus citations
2017
Open Access
33 Scopus citations
2015

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 journalArticle

62 Scopus citations

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal-Metal-Bonded Complexes?

Carlson, R. K., Odoh, S. O., Tereniak, S. J., Lu, C. C. & Gagliardi, L., Sep 8 2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4093-4101 9 p.

Research output: Contribution to journalArticle

13 Scopus citations
2014

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 journalArticle

6 Scopus citations
2017

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Vogiatzis, K. D., Ma, D., Olsen, J., Gagliardi, L. & De Jong, W. A., Nov 14 2017, In : Journal of Chemical Physics. 147, 18, 184111.

Research output: Contribution to journalArticle

Open Access
32 Scopus citations
2020

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 journalArticle

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 journalArticle

1 Scopus citations
2019
2017
15 Scopus citations
2019
20 Scopus citations
2012

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 journalArticle

21 Scopus citations
2019
3 Scopus citations