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Author

  • Laura Gagliardi
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

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 journalArticle

8 Scopus citations
2020
1 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

11 Scopus citations
2018

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 journalArticle

Open Access
53 Scopus citations
2015

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

95 Scopus citations
2014

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 journalArticle

112 Scopus citations
2019
Open Access
4 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 journalArticle

13 Scopus citations

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

Ramirez, B. L., Sharma, P., Eisenhart, R. J., Gagliardi, L. & Lu, C. C., Jan 1 2019, In : Chemical Science. 10, 11, p. 3375-3384 10 p.

Research output: Contribution to journalArticle

Open Access
13 Scopus citations
2012

Periodic trends in lanthanide and actinide phosphonates: Discontinuity between plutonium and americium

Diwu, J., Grant, D. J., Wang, S., Gagliardi, L. & Albrecht-Schmitt, T. E., Jun 18 2012, In : Inorganic Chemistry. 51, 12, p. 6906-6915 10 p.

Research output: Contribution to journalArticle

28 Scopus citations
2016

Thermal Stabilization of Metal-Organic Framework-Derived Single-Site Catalytic Clusters through Nanocasting

Malonzo, C. D., Shaker, S. M., Ren, L., Prinslow, S. D., Platero-Prats, A. E., Gallington, L. C., Borycz, J., Thompson, A. B., Wang, T. C., Farha, O. K., Hupp, J. T., Lu, C. C., Chapman, K. W., Myers, J. C., Penn, R. L., Gagliardi, L., Tsapatsis, M. & Stein, A., Mar 2 2016, In : Journal of the American Chemical Society. 138, 8, p. 2739-2748 10 p.

Research output: Contribution to journalArticle

42 Scopus citations
2018

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 journalArticle

6 Scopus citations
2020

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 journalArticle

2014

Oxidative stretching of metal-metal bonds to their limits

Brogden, D. W., Turov, Y., Nippe, M., Li Manni, G., Hillard, E. A., Clérac, R., Gagliardi, L. & Berry, J. F., May 5 2014, In : Inorganic Chemistry. 53, 9, p. 4777-4790 14 p.

Research output: Contribution to journalArticle

22 Scopus citations

Are Zr6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

Mondloch, J. E., Katz, M. J., Planas, N., Semrouni, D., Gagliardi, L., Hupp, J. T. & Farha, O. K., Aug 18 2014, In : Chemical Communications. 50, 64, p. 8944-8946 3 p.

Research output: Contribution to journalArticle

164 Scopus citations
2015

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 journalArticle

48 Scopus citations
2019
19 Scopus citations
2014

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 journalArticle

66 Scopus citations