Projects per year
Fingerprint The Fingerprint is created by mining the titles and abstracts of the person's research outputs and projects/funding awards to create an index of weighted terms from discipline-specific thesauri.
- 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
Network
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Projects 2009 2021
Multi-configuration pair-density functional theory for c
Gagliardi, L. & Truhlar, D. G.
8/1/18 → 7/31/21
Project: Research project
Density functional theory
Large scale systems
NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
United States Department of Energy
9/1/17 → 8/31/21
Project: Research project › Research
Functional materials
Electronic structure
Learning systems
Experiments
Density functional theory
Charge transfer
Predictive Hierarchical Modeling of Chemical Separations
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G. & Tsapatsis, M.
9/1/12 → 8/31/19
Project: Research project
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 project › Research
Research Output 1993 2018
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 journal › Article
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 journal › Article
Transition metals
Screening
screening
transition metals
air
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 journal › Article
Wave functions
Density functional theory
wave functions
density functional theory
gradients
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
Bao, J. J., Dong, S., Gagliardi, L. & Truhlar, D. G., Apr 10 2018, In : Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.Research output: Contribution to journal › Article
Density functional theory
density functional theory
electronics
excitation
Excitation energy
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 journal › Article
Dimerization
Atomic layer deposition
Catalyst selectivity
Catalyst supports
Catalytic Domain