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

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Projects 2009 2021

Actinoid Series Elements
Functional materials
Electronic structure
Learning systems
Experiments
Density functional theory
Charge transfer

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 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. Apr 16 2018 (Accepted/In press) In : Journal of Physical Chemistry C.

Research output: Contribution to journalArticle

Electric autotransformers
Transition metals
Screening
screening
transition metals
1 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
1 Citations
Density functional theory
density functional theory
electronics
excitation
Excitation energy
embedding
self consistent fields
Wave functions
dissociation
performance tests