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  • Laura Gagliardi
2013

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 journalArticle

93 Scopus citations
2017

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer

Peruski, K. M., Bernales, V., Dembowski, M., Lobeck, H. L., Pellegrini, K. L., Sigmon, G. E., Hickam, S., Wallace, C. M., Szymanowski, J. E. S., Balboni, E., Gagliardi, L. & Burns, P. C., Feb 6 2017, In : Inorganic Chemistry. 56, 3, p. 1333-1339 7 p.

Research output: Contribution to journalArticle

20 Scopus citations
Open Access
5 Scopus citations
2014

Preferential location of germanium in the UTL and IPC-2a zeolites

Odoh, S. O., Deem, M. W. & Gagliardi, L., Nov 20 2014, In : Journal of Physical Chemistry C. 118, 46, p. 26939-26946 8 p.

Research output: Contribution to journalArticle

8 Scopus citations

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 proceedingChapter

3 Scopus citations
2020

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Jeong, W. S., Stoneburner, S. J., King, D., Li, R., Walker, A., Lindh, R. & Gagliardi, L., Apr 14 2020, In : Journal of Chemical Theory and Computation. 16, 4, p. 2389-2399 11 p.

Research output: Contribution to journalArticle

1 Scopus citations
2011

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 journalArticle

48 Scopus citations
2017

MOFs modeling and theory: General discussion

Addicoat, M., Butler, K., Farha, O., Gagliardi, L., Hajiahmadi Farmahini, A., Hendon, C., Jorge, M., Kitagawa, S., Lamberti, C., Lee, J. S. M., Li, J., Liu, X., Moggach, S., Ranocchiari, M., Sarkisov, L., Shevlin, S., Stassen, I., Svane, K., Volkmer, D., Walsh, A. & 2 others, Wilmer, C. & Yaghi, O. M., 2017, In : Faraday Discussions. 201, p. 233-245 13 p.

Research output: Contribution to journalComment/debate

1 Scopus citations
2018

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 journalArticle

6 Scopus citations
2014

Harnessing redox activity for the formation of uranium tris(imido) compounds

Anderson, N. H., Odoh, S. O., Yao, Y., Williams, U. J., Schaefer, B. A., Kiernicki, J. J., Lewis, A. J., Goshert, M. D., Fanwick, P. E., Schelter, E. J., Walensky, J. R., Gagliardi, L. & Bart, S. C., Oct 1 2014, In : Nature Chemistry. 6, 10, p. 919-926 8 p.

Research output: Contribution to journalArticle

90 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

29 Scopus citations
2020

Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks

Ziebel, M. E., Gaggioli, C. A., Turkiewicz, A. B., Ryu, W., Gagliardi, L. & Long, J. R., Feb 5 2020, In : Journal of the American Chemical Society. 142, 5, p. 2653-2664 12 p.

Research output: Contribution to journalArticle

9 Scopus citations
2019

Metal-Organic Frameworks with Metal-Catecholates for O2/N2 Separation

Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C. J., Siepmann, J. I. & Gagliardi, L., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.

Research output: Contribution to journalArticle

6 Scopus citations
2015
18 Scopus citations
2017
Open Access
33 Scopus citations
2019
3 Scopus citations
2012

Experimental and computational study of a new wheel-shaped {[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3} 30- polyoxometalate

Miró, P., Ling, J., Qiu, J., Burns, P. C., Gagliardi, L. & Cramer, C. J., Aug 20 2012, In : Inorganic Chemistry. 51, 16, p. 8784-8790 7 p.

Research output: Contribution to journalArticle

30 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
2020
2014

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 journalArticle

37 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
2016

Accelerated Computational Analysis of Metal-Organic Frameworks for Oxidation Catalysis

Vogiatzis, K. D., Haldoupis, E., Xiao, D. J., Long, J. R., Siepmann, J. I. & Gagliardi, L., Aug 25 2016, In : Journal of Physical Chemistry C. 120, 33, p. 18707-18712 6 p.

Research output: Contribution to journalArticle

20 Scopus citations
2020

Evidence of Alpha Radiolysis in the Formation of a Californium Nitrate Complex

Galley, S. S., Gaggioli, C. A., Zeller, M., Celis-Barros, C., Albrecht-Schmitt, T. E., Gagliardi, L. & Bart, S. C., Jul 22 2020, In : Chemistry - A European Journal. 26, 41, p. 8885-8888 4 p.

Research output: Contribution to journalArticle

1 Scopus citations
2016

Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States

Miller, D. L., Siedschlag, R. B., Clouston, L. J., Young, V. G., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Oct 3 2016, In : Inorganic chemistry. 55, 19, p. 9725-9735 11 p.

Research output: Contribution to journalArticle

6 Scopus citations

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

Hoyer, C. E., Ghosh, S., Truhlar, D. G. & Gagliardi, L., Feb 4 2016, In : Journal of Physical Chemistry Letters. 7, 3, p. 586-591 6 p.

Research output: Contribution to journalArticle

43 Scopus citations
2018

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 journalArticle

13 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 journalArticle

15 Scopus citations
2012

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 journalArticle

25 Scopus citations
2011

Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2

Wang, X., Andrews, L., Ma, D., Gagliardi, L., Gonçalves, A. P., Pereira, C. C. L., Marçalo, J., Godart, C. & Villeroy, B., Jun 28 2011, In : Journal of Chemical Physics. 134, 24, 244313.

Research output: Contribution to journalArticle

28 Scopus citations
2019
10 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
2016

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands

Dunn, P. L., Carlson, R. K., Gagliardi, L. & Tonks, I. A., Jan 1 2016, In : Dalton Transactions. 45, 24, p. 9892-9901 10 p.

Research output: Contribution to journalArticle

16 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

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

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
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
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

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
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

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