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Author

  • Laura Gagliardi
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
2017

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
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
2019

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption

Aubrey, M. L., Kapelewski, M. T., Melville, J. F., Oktawiec, J., Presti, D., Gagliardi, L. & Long, J. R., Mar 27 2019, In : Journal of the American Chemical Society. 141, 12, p. 5005-5013 9 p.

Research output: Contribution to journalArticle

18 Scopus citations
2016

Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Yang, D., Odoh, S. O., Borycz, J., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jan 4 2016, In : ACS Catalysis. 6, 1, p. 235-247 13 p.

Research output: Contribution to journalArticle

98 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
2016
Open Access
1 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

563 Scopus citations

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

80 Scopus citations
2017

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

Platero-Prats, A. E., League, A. B., Bernales, V., Ye, J., Gallington, L. C., Vjunov, A., Schweitzer, N. M., Li, Z., Zheng, J., Mehdi, B. L., Stevens, A. J., Dohnalkova, A., Balasubramanian, M., Farha, O. K., Hupp, J. T., Browning, N. D., Fulton, J. L., Camaioni, D. M., Lercher, J. A., Truhlar, D. G. & 3 others, Gagliardi, L., Cramer, C. J. & Chapman, K. W., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

Research output: Contribution to journalArticle

39 Scopus citations
2019

Introduction: Computational Design of Catalysts from Molecules to Materials

Ess, D., Gagliardi, L. & Hammes-Schiffer, S., Jun 12 2019, In : Chemical Reviews. 119, 11, p. 6507-6508 2 p.

Research output: Contribution to journalEditorial

Open Access
5 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
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
2014

Oxidative stretching of metal-metal bonds to their limits

Brogden, D. W., Turov, Y., Nippe, M., Li Manni, G., Hillard, E. A., Clérac, R., Gagliardi, L. & Berry, J. F., May 5 2014, In : Inorganic Chemistry. 53, 9, p. 4777-4790 14 p.

Research output: Contribution to journalArticle

22 Scopus citations
2017
4 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
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

49 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
2011

Bulky guanidinato nickel(I) complexes: Synthesis, characterization, isomerization, and reactivity studies

Jones, C., Schulten, C., Fohlmeister, L., Stasch, A., Murray, K. S., Moubaraki, B., Kohl, S., Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jan 24 2011, In : Chemistry - A European Journal. 17, 4, p. 1294-1303 10 p.

Research output: Contribution to journalArticle

39 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

2 Scopus citations
2014

Controversial electronic structures and energies of Fe2, Fe2+, and Fe2- resolved by RASPT2 calculations

Hoyer, C. E., Manni, G. L., Truhlar, D. G. & Gagliardi, L., Nov 28 2014, In : Journal of Chemical Physics. 141, 20, 204309.

Research output: Contribution to journalArticle

15 Scopus citations
2015

Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping

Eisenhart, R. J., Rudd, P. A., Planas, N., Boyce, D. W., Carlson, R. K., Tolman, W. B., Bill, E., Gagliardi, L. & Lu, C. C., Aug 3 2015, In : Inorganic chemistry. 54, 15, p. 7579-7592 14 p.

Research output: Contribution to journalArticle

30 Scopus citations
2011

Metal-alane adducts with zero-valent nickel, cobalt, and iron

Rudd, P. A., Liu, S., Gagliardi, L., Young, V. G. & Lu, C. C., Dec 28 2011, In : Journal of the American Chemical Society. 133, 51, p. 20724-20727 4 p.

Research output: Contribution to journalArticle

102 Scopus citations
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
2018

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

22 Scopus citations
2012

Differentiating between trivalent lanthanides and actinides

Polinski, M. J., Grant, D. J., Wang, S., Alekseev, E. V., Cross, J. N., Villa, E. M., Depmeier, W., Gagliardi, L. & Albrecht-Schmitt, T. E., Jun 27 2012, In : Journal of the American Chemical Society. 134, 25, p. 10682-10692 11 p.

Research output: Contribution to journalArticle

75 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
2014

Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory

Gagliardi, L. & Solomon, E. I., Jul 7 2014, In : Inorganic Chemistry. 53, 13, p. 6357-6360 4 p.

Research output: Contribution to journalReview article

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
2015

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

Vogiatzis, K. D., Li Manni, G., Stoneburner, S. J., Ma, D. & Gagliardi, L., Jul 14 2015, In : Journal of Chemical Theory and Computation. 11, 7, p. 3010-3021 12 p.

Research output: Contribution to journalArticle

22 Scopus citations
2017

Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes

Dembowski, M., Bernales, V., Qiu, J., Hickam, S., Gaspar, G., Gagliardi, L. & Burns, P. C., Feb 6 2017, In : Inorganic Chemistry. 56, 3, p. 1574-1580 7 p.

Research output: Contribution to journalArticle

17 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
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

49 Scopus citations
2019
11 Scopus citations
2018

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

16 Scopus citations
2020

Experimental and Quantum Mechanical Characterization of an Oxygen-Bridged Plutonium(IV) Dimer

Ray, D., XIE, JING., White, J., Sigmon, G. E., Gagliardi, L. & Hixon, A. E., Jun 26 2020, In : Chemistry - A European Journal. 26, 36, p. 8115-8120 6 p.

Research output: Contribution to journalArticle

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
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
2020

Variational Localized Active Space Self-Consistent Field Method

Hermes, M. R., Pandharkar, R. & Gagliardi, L., Aug 11 2020, In : Journal of Chemical Theory and Computation. 16, 8, p. 4923-4937 15 p.

Research output: Contribution to journalArticle

2011

X-ray absorption spectroscopic and computational investigation of a possible S⋯S interaction in the [Cu 3S 2] 3+ core

Sarangi, R., Yang, L., Winikoff, S. G., Gagliardi, L., Cramer, C. J., Tolman, W. B. & Solomon, E. I., Nov 2 2011, In : Journal of the American Chemical Society. 133, 43, p. 17180-17191 12 p.

Research output: Contribution to journalArticle

27 Scopus citations
2016

What Is the Preferred Conformation of Phosphatidylserine-Copper(II) Complexes? A Combined Theoretical and Experimental Investigation

Kusler, K., Odoh, S. O., Silakov, A., Poyton, M. F., Pullanchery, S., Cremer, P. S. & Gagliardi, L., Dec 22 2016, In : Journal of Physical Chemistry B. 120, 50, p. 12883-12889 7 p.

Research output: Contribution to journalArticle

8 Scopus citations
2019

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
14 Scopus citations
2018

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Sharma, P., Truhlar, D. G. & Gagliardi, L., Feb 13 2018, In : Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

Research output: Contribution to journalArticle

11 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
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
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

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