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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
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

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
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
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
2020

Extended separated-pair approximation for transition metal potential energy curves

Li, S. J., Gagliardi, L. & Truhlar, D. G., Mar 31 2020, In : Journal of Chemical Physics. 152, 12, 124118.

Research output: Contribution to journalArticle

1 Scopus citations

Tuning Catalytic Sites on Zr6O8 Metal-Organic Framework Nodes via Ligand and Defect Chemistry Probed with tert-Butyl Alcohol Dehydration to Isobutylene

Yang, D., Gaggioli, C. A., Ray, D., Babucci, M., Gagliardi, L. & Gates, B. C., Apr 29 2020, In : Journal of the American Chemical Society. 142, 17, p. 8044-8056 13 p.

Research output: Contribution to journalArticle

6 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

2 Scopus citations
2020
1 Scopus citations
2014

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

Spezia, R., Jeanvoine, Y., Beuchat, C., Gagliardi, L. & Vuilleumier, R., Mar 28 2014, In : Physical Chemistry Chemical Physics. 16, 12, p. 5824-5832 9 p.

Research output: Contribution to journalArticle

17 Scopus citations
2015

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2015, In : Chemical Reviews. 115, 12, p. 6051-6111 61 p.

Research output: Contribution to journalReview article

141 Scopus citations
2020

Standard Practices of Reticular Chemistry

Gropp, C., Canossa, S., Wuttke, S., Gándara, F., Li, Q., Gagliardi, L. & Yaghi, O. M., Aug 26 2020, In : ACS Central Science. 6, 8, p. 1255-1273 19 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations
2013

Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes

Ono, T., Planas, N., Mirõ, P., Ertem, M. Z., Escudero-Adán, E. C., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Dec 1 2013, In : ChemCatChem. 5, 12, p. 3897-3903 7 p.

Research output: Contribution to journalArticle

7 Scopus citations

Multiple metal-metal bonds in iron-chromium complexes

Rudd, P. A., Liu, S., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2013, In : Angewandte Chemie - International Edition. 52, 16, p. 4449-4452 4 p.

Research output: Contribution to journalArticle

50 Scopus citations
2020
2014

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems

Isley, W. C., Zarra, S., Carlson, R. K., Bilbeisi, R. A., Ronson, T. K., Nitschke, J. R., Gagliardi, L. & Cramer, C. J., Jun 14 2014, In : Physical Chemistry Chemical Physics. 16, 22, p. 10620-10628 9 p.

Research output: Contribution to journalArticle

26 Scopus citations

CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations

Borycz, J., Lin, L. C., Bloch, E. D., Kim, J., Dzubak, A. L., Maurice, R., Semrouni, D., Lee, K., Smit, B. & Gagliardi, L., Jun 12 2014, In : Journal of Physical Chemistry C. 118, 23, p. 12230-12240 11 p.

Research output: Contribution to journalArticle

35 Scopus citations

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

7 Scopus citations
2013

The ligand-based quintuple bond-shortening concept and some of its limitations

Noor, A., Bauer, T., Todorova, T. K., Weber, B., Gagliardi, L. & Kempe, R., Jul 22 2013, In : Chemistry - A European Journal. 19, 30, p. 9825-9832 8 p.

Research output: Contribution to journalArticle

48 Scopus citations
2014

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
2017
Open Access
5 Scopus citations
2014

A two-coordinate manganese(0) complex with an unsupported Mn-Mg bond: Allowing access to low coordinate homo- and heterobimetallic compounds

Hicks, J., Hoyer, C. E., Moubaraki, B., Manni, G. L., Carter, E., Murphy, D. M., Murray, K. S., Gagliardi, L. & Jones, C., Apr 9 2014, In : Journal of the American Chemical Society. 136, 14, p. 5283-5286 4 p.

Research output: Contribution to journalArticle

30 Scopus citations
2018

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In : Chemical Reviews. 118, 15, p. 7249-7292 44 p.

Research output: Contribution to journalReview article

49 Scopus citations
2017

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

Pahls, D. R., Ortuño, M. A., Winegar, P. H., Cramer, C. J. & Gagliardi, L., Aug 7 2017, In : Inorganic chemistry. 56, 15, p. 8739-8743 5 p.

Research output: Contribution to journalArticle

22 Scopus citations

Introduction: Carbon Capture and Separation

Vitillo, J. G., Smit, B. & Gagliardi, L., Jul 26 2017, In : Chemical Reviews. 117, 14, p. 9521-9523 3 p.

Research output: Contribution to journalReview article

Open Access
60 Scopus citations