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  • 11 Similar Profiles
Metals Chemical Compounds
Density functional theory Chemical Compounds
Molecules Chemical Compounds
Actinoid Series Elements Chemical Compounds
Electronic structure Chemical Compounds
Uranium Chemical Compounds
Ground state Chemical Compounds
density functional theory Physics & Astronomy

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Projects 2009 2021

Density functional theory
Large scale systems
Density functional theory
Charge transfer
Functional materials
Electronic structure
Learning systems
Experiments

MRSEC SEED Projects

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

1/1/11 → …

Project: Research projectResearch

Research Output 1993 2018

3 Citations

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

Density functional theory
density functional theory
Carrier concentration
functionals
Molecules

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

Research output: Contribution to journalArticle

Transition metals
Screening
screening
transition metals
air
3 Citations

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

Wave functions
Density functional theory
wave functions
density functional theory
gradients
3 Citations
Density functional theory
density functional theory
electronics
excitation
Excitation energy
1 Citations

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

Dimerization
Atomic layer deposition
Catalyst selectivity
Catalyst supports
Catalytic Domain