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Author

  • Laura Gagliardi
2012

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

Vigara, L., Ertem, M. Z., Planas, N., Bozoglian, F., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Aug 2012, In : Chemical Science. 3, 8, p. 2576-2586 11 p.

Research output: Contribution to journalArticle

78 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

Hopping transport and rectifying behavior in long donor-acceptor molecular wires

Luo, L., Balhorn, L., Vlaisavljevich, B., Ma, D., Gagliardi, L. & Frisbie, C. D., Nov 20 2014, In : Journal of Physical Chemistry C. 118, 46, p. 26485-26497 13 p.

Research output: Contribution to journalArticle

22 Scopus citations

Reversible CO binding enables tunable CO/H2 and CO/N2 separations in metal-organic frameworks with exposed divalent metal cations

Bloch, E. D., Hudson, M. R., Mason, J. A., Chavan, S., Crocellà, V., Howe, J. D., Lee, K., Dzubak, A. L., Queen, W. L., Zadrozny, J. M., Geier, S. J., Lin, L. C., Gagliardi, L., Smit, B., Neaton, J. B., Bordiga, S., Brown, C. M. & Long, J. R., Jul 30 2014, In : Journal of the American Chemical Society. 136, 30, p. 10752-10761 10 p.

Research output: Contribution to journalArticle

124 Scopus citations
2015

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

Li, G., Govind, N., Ratner, M. A., Cramer, C. J. & Gagliardi, L., Dec 17 2015, In : Journal of Physical Chemistry Letters. 6, 24, p. 4889-4897 9 p.

Research output: Contribution to journalArticle

23 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
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

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Scott, T. R., Hermes, M. R., Sand, A. M., Oakley, M. S., Truhlar, D. G. & Gagliardi, L., Jul 7 2020, In : Journal of Chemical Physics. 153, 1, 014106.

Research output: Contribution to journalArticle

Open Access
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

228 Scopus citations
2012

Elucidation of tetraboric acid with a new borate fundamental building block in a chiral uranyl fluoroborate

Wang, S., Parker, T. G., Grant, D. J., Diwu, J., Alekseev, E. V., Depmeier, W., Gagliardi, L. & Albrecht-Schmitt, T. E., Nov 5 2012, In : Inorganic Chemistry. 51, 21, p. 11211-11213 3 p.

Research output: Contribution to journalArticle

9 Scopus citations

Low-coordinate iron(I) and manganese(I) dimers: Kinetic stabilization of an exceptionally short Fe-Fe multiple bond

Fohlmeister, L., Liu, S., Schulten, C., Moubaraki, B., Stasch, A., Cashion, J. D., Murray, K. S., Gagliardi, L. & Jones, C., Aug 13 2012, In : Angewandte Chemie - International Edition. 51, 33, p. 8294-8298 5 p.

Research output: Contribution to journalArticle

62 Scopus citations
2019

OpenMolcas: From Source Code to Insight

Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F. & 43 others, Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P. & Lindh, R., Nov 12 2019, In : Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964 40 p.

Research output: Contribution to journalReview article

65 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
2014

A decade of dinuclear technetium complexes with multiple metal-metal bonds

Poineau, F., Forster, P. M., Todorova, T. K., Johnstone, E. V., Kerlin, W. M., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., Sep 1 2014, In : European Journal of Inorganic Chemistry. 2014, 27, p. 4484-4495 12 p.

Research output: Contribution to journalReview article

2 Scopus citations
2017

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Ghosh, S., Andersen, A., Gagliardi, L., Cramer, C. J. & Govind, N., Sep 12 2017, In : Journal of Chemical Theory and Computation. 13, 9, p. 4410-4420 11 p.

Research output: Contribution to journalArticle

Open Access
8 Scopus citations
2015

Erratum: Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications (J. Phys. Chem. C (2014) 118:42 (24730-24740) DOI:10.1021/jp504147s)

Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C., Spezia, R. & Gagliardi, L., Jul 9 2015, In : Journal of Physical Chemistry C. 119, 27, 1 p.

Research output: Contribution to journalComment/debate

1 Scopus citations
2014

Defining the proton topology of the Zr6-based metal-organic framework NU-1000

Planas, N., Mondloch, J. E., Tussupbayev, S., Borycz, J., Gagliardi, L., Hupp, J. T., Farha, O. K. & Cramer, C. J., Nov 6 2014, In : Journal of Physical Chemistry Letters. 5, 21, p. 3716-3723 8 p.

Research output: Contribution to journalArticle

150 Scopus citations
2015

Quantum chemical calculations and experimental investigations of molecular actinide oxides

Kovács, A., Konings, R. J. M., Gibson, J. K., Infante, I. & Gagliardi, L., Feb 25 2015, In : Chemical Reviews. 115, 4, p. 1725-1759 35 p.

Research output: Contribution to journalReview article

61 Scopus citations
2020

Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework

Oktawiec, J., Jiang, H. Z. H., Vitillo, J. G., Reed, D. A., Darago, L. E., Trump, B. A., Bernales, V., Li, H., Colwell, K. A., Furukawa, H., Brown, C. M., Gagliardi, L. & Long, J. R., Dec 1 2020, In : Nature communications. 11, 1, 3087.

Research output: Contribution to journalArticle

Open Access

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

8 Scopus citations

Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation

Yang, D., Gaggioli, C. A., Conley, E., Babucci, M., Gagliardi, L. & Gates, B. C., Feb 2020, In : Journal of Catalysis. 382, p. 165-172 8 p.

Research output: Contribution to journalArticle

3 Scopus citations

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

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

44 Scopus citations
2014

Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen

Andrews, L., Wang, X., Gong, Y., Kushto, G. P., Vlaisavljevich, B. & Gagliardi, L., Jul 17 2014, In : Journal of Physical Chemistry A. 118, 28, p. 5289-5303 15 p.

Research output: Contribution to journalArticle

13 Scopus citations
2012

Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters

Grant, D. J., Weng, Z., Jouffret, L. J., Burns, P. C. & Gagliardi, L., Jul 16 2012, In : Inorganic chemistry. 51, 14, p. 7801-7809 9 p.

Research output: Contribution to journalArticle

20 Scopus citations
2011

Development of novel force fields for modeling CO2 capture in metal-organic frameworks

Gagliardi, L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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

149 Scopus citations
2011

Multiconfigurational second-order perturbation theory restricted active space (RASPT2) method for electronic excited states: A benchmark study

Sauri, V., Serrano-Andrés, L., Shahi, A. R. M., Gagliardi, L., Vancoillie, S. & Pierloot, K., Jan 11 2011, In : Journal of Chemical Theory and Computation. 7, 1, p. 153-168 16 p.

Research output: Contribution to journalArticle

108 Scopus citations
2014
83 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
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
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

Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

Pham, H. Q., Hermes, M. R. & Gagliardi, L., Jan 14 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 130-140 11 p.

Research output: Contribution to journalArticle

3 Scopus citations
2017

New directions in gas sorption and separation with MOFs: General discussion

Addicoat, M., Bennett, T., Chapman, K., Denysenko, D., Dincǎ, M., Doan, H., Easun, T., Eddaoudi, M., Farha, O., Gagliardi, L., Haase, F., Hajiahmadi Farmahini, A., Hendon, C., Jorge, M., Kitagawa, S., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W. & 16 others, Liu, X., Lloyd, G., Lu, C., Ma, S., Perez, J. P. H., Ranocchiari, M., Rosi, N., Stassen, I., Ting, V., Van Der Veen, M., Van Der Voort, P., Vande Velde, C. M. L., Volkmer, D., Vornholt, S., Walsh, A. & Yaghi, O. M., Jan 1 2017, In : Faraday Discussions. 201, p. 175-194 20 p.

Research output: Contribution to journalComment/debate

5 Scopus citations
2018
13 Scopus citations

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

Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

Rimoldi, M., Bernales, V., Borycz, J., Vjunov, A., Gallington, L. C., Platero-Prats, A. E., Kim, I. S., Fulton, J. L., Martinson, A. B. F., Lercher, J. A., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 14 2017, In : Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

Research output: Contribution to journalArticle

25 Scopus citations
2018

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journalArticle

39 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
37 Scopus citations
29 Scopus citations

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

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

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
2015

Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes

Eisenhart, R. J., Carlson, R. K., Clouston, L. J., Young, V. G., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Nov 9 2015, In : Inorganic Chemistry. 54, 23, p. 11330-11338 9 p.

Research output: Contribution to journalArticle

9 Scopus citations

Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics

Carlson, R. K., Li Manni, G., Sonnenberger, A. L., Truhlar, D. G. & Gagliardi, L., Jan 13 2015, In : Journal of Chemical Theory and Computation. 11, 1, p. 82-90 9 p.

Research output: Contribution to journalArticle

38 Scopus citations

Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation

Clouston, L. J., Bernales, V., Carlson, R. K., Gagliardi, L. & Lu, C. C., Jul 1 2015, In : Inorganic chemistry. 54, 19, p. 9263-9270 8 p.

Research output: Contribution to journalArticle

48 Scopus citations

Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel

Eisenhart, R. J., Carlson, R. K., Boyle, K. M., Gagliardi, L. & Lu, C. C., Jan 1 2015, In : Inorganica Chimica Acta. 424, p. 336-344 9 p.

Research output: Contribution to journalArticle

1 Scopus citations
2018
5 Scopus citations