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  • Laura Gagliardi
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

142 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
2018

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In : Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

Research output: Contribution to journalArticle

31 Scopus citations
2012

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
2015

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
2019

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

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

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
2013

Dinitrogen activation at iron and cobalt metallalumatranes

Alex Rudd, P., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., 2013, In : European Journal of Inorganic Chemistry. 22-23, p. 3898-3906 9 p.

Research output: Contribution to journalArticle

18 Scopus citations
2020

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
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
2013

Thorium and uranium carbide cluster cations in the gas phase: Similarities and differences between thorium and uranium

Pereira, C. C. L., Maurice, R., Lucena, A. F., Hu, S., Gonçalves, A. P., Marçalo, J., Gibson, J. K., Andrews, L. & Gagliardi, L., Oct 7 2013, In : Inorganic Chemistry. 52, 19, p. 10968-10975 8 p.

Research output: Contribution to journalArticle

13 Scopus citations

Ab initio extension of the AMOEBA polarizable force field to Fe 2+

Semrouni, D., Isley, W. C., Clavaguéra, C., Dognon, J. P., Cramer, C. J. & Gagliardi, L., Jul 9 2013, In : Journal of Chemical Theory and Computation. 9, 7, p. 3062-3071 10 p.

Research output: Contribution to journalArticle

24 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
2015

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Kim, I. S., Borycz, J., Platero-Prats, A. E., Tussupbayev, S., Wang, T. C., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jul 14 2015, In : Chemistry of Materials. 27, 13, p. 4772-4778 7 p.

Research output: Contribution to journalArticle

77 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
2013

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Kovács, A., Infante, I. & Gagliardi, L., Jun 1 2013, In : Structural Chemistry. 24, 3, p. 917-925 9 p.

Research output: Contribution to journalArticle

5 Scopus citations
2019
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
2013

Infrared spectra and electronic structure calculations for the NUN(NN) 1-5 and NU(NN)1-6 complexes in solid argon

Andrews, L., Wang, X., Gong, Y., Vlaisavljevich, B. & Gagliardi, L., Sep 2 2013, In : Inorganic Chemistry. 52, 17, p. 9989-9993 5 p.

Research output: Contribution to journalArticle

15 Scopus citations