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.

  • 7 Similar Profiles
Metals Chemical Compounds
Density functional theory Chemical Compounds
Molecules Chemical Compounds
Uranium Chemical Compounds
Ground state Chemical Compounds
Electronic structure Chemical Compounds
Actinoid Series Elements Chemical Compounds
Ligands Chemical Compounds

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Projects 2009 2021

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

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
Density functional theory
density functional theory
electronics
excitation
Excitation energy
embedding
self consistent fields
Wave functions
dissociation
performance tests

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B. Jan 1 2018 (Accepted/In press) In : Catalysis Today.

Research output: Contribution to journalArticle

Dimerization
Butenes
Electronic properties
Metals
Transition metals