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  • Laura Gagliardi
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
2016

Separated-pair approximation and separated-pair pair-density functional theory

Odoh, S. O., Manni, G. L., Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Mar 1 2016, In : Chemical Science. 7, 3, p. 2399-2413 15 p.

Research output: Contribution to journalArticle

Open Access
25 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

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
2017

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework

Ikuno, T., Zheng, J., Vjunov, A., Sanchez-Sanchez, M., Ortuño, M. A., Pahls, D. R., Fulton, J. L., Camaioni, D. M., Li, Z., Ray, D., Mehdi, B. L., Browning, N. D., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Lercher, J. A., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10294-10301 8 p.

Research output: Contribution to journalArticle

124 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
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

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
2018
Open Access
14 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
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

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
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
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
3 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

168 Scopus citations
2016

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst

Gimbert-Suriñach, C., Moonshiram, D., Francàs, L., Planas, N., Bernales, V., Bozoglian, F., Guda, A., Mognon, L., López, I., Hoque, M. A., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 30 2016, In : Journal of the American Chemical Society. 138, 47, p. 15291-15294 4 p.

Research output: Contribution to journalArticle

22 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
2016

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

Borycz, J., Tiana, D., Haldoupis, E., Sung, J. C., Farha, O. K., Siepmann, J. I. & Gagliardi, L., Jun 16 2016, In : Journal of Physical Chemistry C. 120, 23, p. 12819-12830 12 p.

Research output: Contribution to journalArticle

12 Scopus citations
2019

Multiple Bonds in Uranium-Transition Metal Complexes

Sharma, P., Pahls, D. R., Ramirez, B. L., Lu, C. C. & Gagliardi, L., Aug 5 2019, In : Inorganic chemistry. 58, 15, p. 10139-10147 9 p.

Research output: Contribution to journalArticle

2 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
2016

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

Li, Z., Schweitzer, N. M., League, A. B., Bernales, V., Peters, A. W., Getsoian, A. B., Wang, T. C., Miller, J. T., Vjunov, A., Fulton, J. L., Lercher, J. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 17 2016, In : Journal of the American Chemical Society. 138, 6, p. 1977-1982 6 p.

Research output: Contribution to journalArticle

172 Scopus citations
2017

A Bimetallic Nickel-Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride

Cammarota, R. C., Vollmer, M. V., Xie, J., Ye, J., Linehan, J. C., Burgess, S. A., Appel, A. M., Gagliardi, L. & Lu, C. C., Oct 11 2017, In : Journal of the American Chemical Society. 139, 40, p. 14244-14250 7 p.

Research output: Contribution to journalArticle

50 Scopus citations
2012

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Apr 2012, In : Chemical Science. 3, 4, p. 1293-1299 7 p.

Research output: Contribution to journalArticle

90 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

39 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
2018

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

14 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
2017

Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems

Gagliardi, L., Truhlar, D. G., Manni, G. L., Carlson, R. K., Hoyer, C. E. & Bao, J. L., Jan 1 2017, In : Accounts of Chemical Research. 50, 1, p. 66-73 8 p.

Research output: Contribution to journalArticle

98 Scopus citations
2015

AMOEBA force field parameterization of the azabenzenes

Semrouni, D., Cramer, C. J. & Gagliardi, L., 2015, In : Theoretical Chemistry Accounts. 134, 1, 1590.

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

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
2017
9 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

22 Scopus citations
2017
4 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
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