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  • Laura Gagliardi
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
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
55 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
2014

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 journalArticle

20 Scopus citations
2020
2018

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 journalArticle

13 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
2019
3 Scopus citations
2019
3 Scopus citations
2018

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 journalArticle

24 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
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
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
2018
8 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
2018

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 journalArticle

4 Scopus citations
2019

In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework

Gilson, S. E., Li, P., Szymanowski, J. E. S., White, J., Ray, D., Gagliardi, L., Farha, O. K. & Burns, P. C., Jul 31 2019, In : Journal of the American Chemical Society. 141, 30, p. 11842-11846 5 p.

Research output: Contribution to journalArticle

13 Scopus citations
2013

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 journalArticle

14 Scopus citations
2020

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 journalArticle

1 Scopus citations
2018

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 journalArticle

Open Access
9 Scopus citations
2017

Electronic, magnetic and photophysical properties of MOFs and COFs: General discussion

Banerjee, T., Bennett, T., Butler, K., Easun, T. L., Eddaoudi, M., Forgan, R., Gagliardi, L., Hendon, C., Jorge, M., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W., Ranocchiari, M., Rosi, N., Santaclara, J. G., Shevlin, S., Svane, K., Ting, V. & 6 others, Van Der Veen, M., Van Der Voort, P., Walsh, A., Woods, D., Yaghi, O. M. & Zhu, G., Jan 1 2017, In : Faraday Discussions. 201, p. 87-99 13 p.

Research output: Contribution to journalComment/debate

2 Scopus citations
2019
2014

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

168 Scopus citations
2019
3 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

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
2019

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 journalArticle

1 Scopus citations
2020

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

Hastings, A. M., Ray, D., Jeong, W., Gagliardi, L., Farha, O. K. & Hixon, A. E., May 20 2020, In : Journal of the American Chemical Society. 142, 20, p. 9363-9371 9 p.

Research output: Contribution to journalArticle

2 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., Jan 1 2014, In : Nature Chemistry. 6, 5, p. 387-392 6 p.

Research output: Contribution to journalArticle

2019

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 journalArticle

Open Access
17 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
2019

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides

Gaggioli, C. A., Sauer, J. & Gagliardi, L., Jan 1 2019, In : Journal of the American Chemical Society. 141, 37, p. 14603-14611 9 p.

Research output: Contribution to journalArticle

1 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

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Jul 27 2017, In : Journal of Physical Chemistry A. 121, 29, p. 5540-5547 8 p.

Research output: Contribution to journalArticle

6 Scopus citations
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
2018

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 journalArticle

2 Scopus citations
2017
Open Access
33 Scopus citations
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

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

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
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

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
2019
17 Scopus citations
2013
19 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
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
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
2017

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