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Metals Chemical Compounds
Molecules Chemical Compounds
Density functional theory Chemical Compounds
energy Physics & Astronomy
molecules Physics & Astronomy
Ligands Chemical Compounds
metals Physics & Astronomy
Atoms Chemical Compounds

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Projects 2009 2019

Density functional theory
Charge transfer
Density functional theory
Functional materials
Electronic structure
Learning systems


Aydil, E. S., Gagliardi, L., Holmes, R. J. & Cho, J.

1/1/11 → …

Project: Research projectResearch

materials science

Research Output 1993 2017

1 Citations

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: Research - peer-reviewArticle

Carbon Monoxide
2 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: Research - peer-reviewArticle

zirconium oxide
Atomic layer deposition

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. 2017 In : Faraday Discussions. 201, p. 175-200 26 p.

Research output: Research - peer-reviewComment/debate

4 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: Research - peer-reviewArticle

Transition metals
transition metals
2 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: Research - peer-reviewArticle

Raman scattering
Raman spectra