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  • Laura Gagliardi
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

85 Scopus citations
2012

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 journalArticle

12 Scopus citations
2020

Retraction: Pushing single-oxygen-atom-bridged bimetallic systems to the right: A cryptand-encapsulated Co-O-Co unit (Journal of the American Chemical Society (2015) 137:49 (15354-15357) DOI: 10.1021/jacs.5b09827)

Stauber, J. M., Bloch, E. D., Vogiatzis, K. D., Zheng, S. L., Hadt, R. G., Hayes, D., Chen, L. X., Gagliardi, L., Nocera, D. G. & Cummins, C. C., Apr 8 2020, In : Journal of the American Chemical Society. 142, 14, 1 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

19 Scopus citations
2011

How accurate are electronic structure methods for actinoid chemistry?

Averkiev, B. B., Mantina, M., Valero, R., Infante, I., Kovacs, A., Truhlar, D. G. & Gagliardi, L., Jun 1 2011, In : Theoretical Chemistry Accounts. 129, 3-5, p. 657-666 10 p.

Research output: Contribution to journalArticle

53 Scopus citations
2013

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 journalArticle

136 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
34 Scopus citations
2014

Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

Tereniak, S. J., Carlson, R. K., Clouston, L. J., Young, V. G., Bill, E., Maurice, R., Chen, Y. S., Kim, H. J., Gagliardi, L. & Lu, C. C., Feb 5 2014, In : Journal of the American Chemical Society. 136, 5, p. 1842-1855 14 p.

Research output: Contribution to journalArticle

58 Scopus citations
2012

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 journalArticle

22 Scopus citations
2019

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Pandharkar, R., Hermes, M. R., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In : Journal of Physical Chemistry Letters. p. 5507-5513 7 p.

Research output: Contribution to journalArticle

1 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 journalArticle

4 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

10 Scopus citations
2019
2017

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Stoneburner, S. J., Livermore, V., McGreal, M. E., Yu, D., Vogiatzis, K. D., Snurr, R. Q. & Gagliardi, L., May 18 2017, In : Journal of Physical Chemistry C. 121, 19, p. 10463-10469 7 p.

Research output: Contribution to journalArticle

12 Scopus citations
2018

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

Research output: Contribution to journalArticle

3 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
2011

Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

Planas, N., Ono, T., Vaquer, L., Miró, P., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Jan 1 2011, In : Physical Chemistry Chemical Physics. 13, 43, p. 19480-19484 5 p.

Research output: Contribution to journalArticle

18 Scopus citations
2018
Open Access
2 Scopus citations

Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

Ray, D., Clark, C., Pham, H. Q., Borycz, J., Holmes, R. J., Aydil, E. S. & Gagliardi, L., Apr 12 2018, In : Journal of Physical Chemistry C. 122, 14, p. 7838-7848 11 p.

Research output: Contribution to journalArticle

18 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

4 Scopus citations
2 Scopus citations
2016

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization

Bernales, V., League, A. B., Li, Z., Schweitzer, N. M., Peters, A. W., Carlson, R. K., Hupp, J. T., Cramer, C. J., Farha, O. K. & Gagliardi, L., Oct 20 2016, In : Journal of Physical Chemistry C. 120, 41, p. 23576-23583 8 p.

Research output: Contribution to journalArticle

40 Scopus citations
2015

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

McDonald, T. M., Mason, J. A., Kong, X., Bloch, E. D., Gygi, D., Dani, A., Crocellà, V., Giordanino, F., Odoh, S. O., Drisdell, W. S., Vlaisavljevich, B., Dzubak, A. L., Poloni, R., Schnell, S. K., Planas, N., Lee, K., Pascal, T., Wan, L. F., Prendergast, D., Neaton, J. B. & 6 others, Smit, B., Kortright, J. B., Gagliardi, L., Bordiga, S., Reimer, J. A. & Long, J. R., Mar 19 2015, In : Nature. 519, 7543, p. 303-308 6 p.

Research output: Contribution to journalArticle

535 Scopus citations
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
2019

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Scott, T., Nieman, R., Luxon, A., Zhang, B., Lischka, H., Gagliardi, L. & Parish, C. A., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2049-2057 9 p.

Research output: Contribution to journalArticle

6 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

60 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

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 journalArticle

62 Scopus citations
2011

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 journalArticle

24 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

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
2016

Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

Xiao, D. J., Gonzalez, M. I., Darago, L. E., Vogiatzis, K. D., Haldoupis, E., Gagliardi, L. & Long, J. R., Jun 8 2016, In : Journal of the American Chemical Society. 138, 22, p. 7161-7170 10 p.

Research output: Contribution to journalArticle

Open Access
55 Scopus citations
2020

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

Barona, M., Gaggioli, C. A., Gagliardi, L. & Snurr, R. Q., Feb 27 2020, In : Journal of Physical Chemistry A. 124, 8, p. 1580-1592 13 p.

Research output: Contribution to journalArticle

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
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

41 Scopus citations
2015

Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe2(dobdc)

Verma, P., Vogiatzis, K. D., Planas, N., Borycz, J., Xiao, D. J., Long, J. R., Gagliardi, L. & Truhlar, D. G., May 6 2015, In : Journal of the American Chemical Society. 137, 17, p. 5770-5781 12 p.

Research output: Contribution to journalArticle

77 Scopus citations
2018

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 journalArticle

17 Scopus citations
2014

Oxidation of ethane to ethanol by N2 O in a metal-organic framework with coordinatively unsaturated iron(II) sites

Xiao, D. J., Bloch, E. D., Mason, J. A., Queen, W. L., Hudson, M. R., Planas, N., Borycz, J., Dzubak, A. L., Verma, P., Lee, K., Bonino, F., Crocellà, V., Yano, J., Bordiga, S., Truhlar, D. G., Gagliardi, L., Brown, C. M. & Long, J. R., Jul 2014, In : Nature Chemistry. 6, 7, p. 590-595 6 p.

Research output: Contribution to journalArticle

217 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
2015

Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Yang, D., Odoh, S. O., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jun 17 2015, In : Journal of the American Chemical Society. 137, 23, p. 7391-7396 6 p.

Research output: Contribution to journalArticle

143 Scopus citations
2014

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 journalArticle

19 Scopus citations
2015

Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit

Stauber, J. M., Bloch, E. D., Vogiatzis, K. D., Zheng, S. L., Hadt, R. G., Hayes, D., Chen, L. X., Gagliardi, L., Nocera, D. G. & Cummins, C. C., Dec 16 2015, In : Journal of the American Chemical Society. 137, 49, p. 15354-15357 4 p.

Research output: Contribution to journalArticle

7 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

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

27 Scopus citations

Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error

Bao, J. L., Wang, Y., He, X., Gagliardi, L. & Truhlar, D. G., Nov 16 2017, In : Journal of Physical Chemistry Letters. 8, 22, p. 5616-5620 5 p.

Research output: Contribution to journalArticle

13 Scopus citations
2018

Self-Interaction Error in Density Functional Theory: An Appraisal

Bao, J. L., Gagliardi, L. & Truhlar, D. G., May 3 2018, In : Journal of Physical Chemistry Letters. 9, 9, p. 2353-2358 6 p.

Research output: Contribution to journalArticle

33 Scopus citations
2017
27 Scopus citations
2016

Second-order perturbation theory for generalized active space self-consistent-field wave functions

Ma, D., Li Manni, G., Olsen, J. & Gagliardi, L., Jul 12 2016, In : Journal of Chemical Theory and Computation. 12, 7, p. 3208-3213 6 p.

Research output: Contribution to journalArticle

26 Scopus citations
2015
47 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