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  • Laura Gagliardi
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

18 Scopus citations

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

Noh, H., Cui, Y., Peters, A. W., Pahls, D. R., Ortuno, M. A., Vermeulen, N. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Nov 9 2016, In : Journal of the American Chemical Society. 138, 44, p. 14720-14726 7 p.

Research output: Contribution to journalArticle

117 Scopus citations

A precise and scalable post-modification of mesoporous metal-organic framework NU-1000 via atomic layer deposition

Kim, I. S., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jan 1 2016, Atomic Layer Deposition Applications 12. Roozeboom, F., Elam, J. W., Dendooven, J., van der Straten, O., De Gendt, S., Liu, C. & Huffman, C. (eds.). 6 ed. Electrochemical Society Inc., p. 93-99 7 p. (ECS Transactions; vol. 75, no. 6).

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

4 Scopus citations

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

Taherinia, D., Smith, C. E., Ghosh, S., Odoh, S. O., Balhorn, L., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Apr 26 2016, In : ACS nano. 10, 4, p. 4372-4383 12 p.

Research output: Contribution to journalArticle

30 Scopus citations

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

11 Scopus citations
Open Access
1 Scopus citations

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization

Bernales, V., League, A. B., Li, Z., Schweitzer, N. M., Peters, A. W., Carlson, R. K., Hupp, J. T., Cramer, C. J., Farha, O. K. & Gagliardi, L., Oct 20 2016, In : Journal of Physical Chemistry C. 120, 41, p. 23576-23583 8 p.

Research output: Contribution to journalArticle

36 Scopus citations

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Ortuño, M. A., Bernales, V., Gagliardi, L. & Cramer, C. J., Nov 3 2016, In : Journal of Physical Chemistry C. 120, 43, p. 24697-24705 9 p.

Research output: Contribution to journalArticle

20 Scopus citations
28 Scopus citations

Erratum: Multiconfiguration Pair-Density Functional Theory (J. Chem. Theory Comput. (2014) 10:9 (3669-3680) 10.1021/ct500483t)

Li Manni, G., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G. & Gagliardi, L., Jan 12 2016, In : Journal of Chemical Theory and Computation. 12, 1, 1 p.

Research output: Contribution to journalComment/debate

2 Scopus citations

Installing Heterobimetallic Cobalt-Aluminum Single Sites on a Metal Organic Framework Support

Thompson, A. B., Pahls, D. R., Bernales, V., Gallington, L. C., Malonzo, C. D., Webber, T., Tereniak, S. J., Wang, T. C., Desai, S. P., Li, Z., Kim, I. S., Gagliardi, L., Penn, R. L., Chapman, K. W., Stein, A., Farha, O. K., Hupp, J. T., Martinson, A. B. F. & Lu, C. C., Sep 27 2016, In : Chemistry of Materials. 28, 18, p. 6753-6762 10 p.

Research output: Contribution to journalArticle

29 Scopus citations

MOF: Creating an educational game on nanotechnology through simulation-driven optimization

Chen, T., Lei, X., Demir, H., Cramer, C. J., Gagliardi, L. & Guy, S. J., Oct 10 2016, Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016. Spencer, S. N. (ed.). Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267. (Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016).

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

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez. Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P. Å., Müller, T., Nenov, A., Olivucci, M. & 18 others, Pedersen, T. B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Martí, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Vysotskiy, V. P., Weingart, O., Zapata, F. & Lindh, R., Feb 15 2016, In : Journal of Computational Chemistry. 37, 5, p. 506-541 36 p.

Research output: Contribution to journalArticle

708 Scopus citations

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

42 Scopus citations

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

5 Scopus citations

Second-order perturbation theory for generalized active space self-consistent-field wave functions

Ma, D., Li Manni, G., Olsen, J. & Gagliardi, L., Jul 12 2016, In : Journal of Chemical Theory and Computation. 12, 7, p. 3208-3213 6 p.

Research output: Contribution to journalArticle

26 Scopus citations

Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

Xiao, D. J., Gonzalez, M. I., Darago, L. E., Vogiatzis, K. D., Haldoupis, E., Gagliardi, L. & Long, J. R., Jun 8 2016, In : Journal of the American Chemical Society. 138, 22, p. 7161-7170 10 p.

Research output: Contribution to journalArticle

Open Access
53 Scopus citations

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

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

156 Scopus citations

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

Borycz, J., Paier, J., Verma, P., Darago, L. E., Xiao, D. J., Truhlar, D. G., Long, J. R. & Gagliardi, L., May 16 2016, In : Inorganic chemistry. 55, 10, p. 4924-4934 11 p.

Research output: Contribution to journalArticle

7 Scopus citations

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

21 Scopus citations

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

14 Scopus citations

Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7

Odoh, S. O., Shamblin, J., Colla, C. A., Hickam, S., Lobeck, H. L., Lopez, R. A. K., Olds, T., Szymanowski, J. E. S., Sigmon, G. E., Neuefeind, J., Casey, W. H., Lang, M., Gagliardi, L. & Burns, P. C., Apr 18 2016, In : Inorganic chemistry. 55, 7, p. 3541-3546 6 p.

Research output: Contribution to journalArticle

Open Access
26 Scopus citations

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Hoyer, C. E., Parker, K., Gagliardi, L. & Truhlar, D. G., May 21 2016, In : Journal of Chemical Physics. 144, 19, 194101.

Research output: Contribution to journalArticle

20 Scopus citations

Thermal Stabilization of Metal-Organic Framework-Derived Single-Site Catalytic Clusters through Nanocasting

Malonzo, C. D., Shaker, S. M., Ren, L., Prinslow, S. D., Platero-Prats, A. E., Gallington, L. C., Borycz, J., Thompson, A. B., Wang, T. C., Farha, O. K., Hupp, J. T., Lu, C. C., Chapman, K. W., Myers, J. C., Penn, R. L., Gagliardi, L., Tsapatsis, M. & Stein, A., Mar 2 2016, In : Journal of the American Chemical Society. 138, 8, p. 2739-2748 10 p.

Research output: Contribution to journalArticle

38 Scopus citations

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000

Yang, D., Bernales, V., Islamoglu, T., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Nov 23 2016, In : Journal of the American Chemical Society. 138, 46, p. 15189-15196 8 p.

Research output: Contribution to journalArticle

67 Scopus citations

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

82 Scopus citations

Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework

Yabushita, M., Li, P., Bernales, V., Kobayashi, H., Fukuoka, A., Gagliardi, L., Farha, O. K. & Katz, A., Jan 1 2016, In : Chemical Communications. 52, 44, p. 7094-7097 4 p.

Research output: Contribution to journalArticle

25 Scopus citations

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
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

44 Scopus citations

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

22 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

33 Scopus citations

Catalysis in MOFs: General discussion

Carraro, F., Chapman, K., Chen, Z., Dincǎ, M., Easun, T., Eddaoudi, M., Farha, O., Forgan, R., Gagliardi, L., Haase, F., Harris, D., Kitagawa, S., Knichal, J., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W., Lloyd, G., Long, J. R. & 15 others, Lu, C., Ma, S., McHugh, L., Perez, J. P. H., Ranocchiari, M., Rosi, N., Rosseinsky, M., Ryder, M. R., Ting, V., Van Der Veen, M., Van Der Voort, P., Volkmer, D., Walsh, A., Woods, D. & Yaghi, O. M., Jan 1 2017, In : Faraday Discussions. 201, p. 369-394 26 p.

Research output: Contribution to journalComment/debate

4 Scopus citations

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

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

16 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

21 Scopus citations
14 Scopus citations

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

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
33 Scopus citations

Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions

Anderson, N. H., Xie, J., Ray, D., Zeller, M., Gagliardi, L. & Bart, S. C., Sep 1 2017, In : Nature Chemistry. 9, 9, p. 850-855 6 p.

Research output: Contribution to journalArticle

26 Scopus citations
Open Access
5 Scopus citations
Open Access
31 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
46 Scopus citations

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Li, Z., Peters, A. W., Bernales, V., Ortuño, M. A., Schweitzer, N. M., Destefano, M. R., Gallington, L. C., Platero-Prats, A. E., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jan 25 2017, In : ACS Central Science. 3, 1, p. 31-38 8 p.

Research output: Contribution to journalArticle

Open Access
112 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

101 Scopus citations

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
7 Scopus citations

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., Jan 1 2017, In : Faraday Discussions. 201, p. 233-245 13 p.

Research output: Contribution to journalComment/debate

1 Scopus citations