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

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Projects 2009 2021

Research Output 1993 2019

2 Citations (Scopus)

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Scott, T., Nieman, R., Luxon, A., Zhang, B., Lischka, H., Gagliardi, L. & Parish, C. A., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2049-2057 9 p.

Research output: Contribution to journalArticle

Open Access
Wave functions
Excited states
Absorption spectra
wave functions

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Marín, M. D. C., De Vico, L., Dong, S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.

Research output: Contribution to journalArticle

Excitation energy
Density functional theory
density functional theory

Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In : ACS Catalysis. p. 8481-8502 22 p.

Research output: Contribution to journalArticle

Density functional theory
Electronic structure
Transition metals
Shells (structures)
5 Citations (Scopus)

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

Ramirez, B., Sharma, P., Eisenhart, R., Gagliardi, L. & Lu, C. C., Jan 1 2019, In : Chemical Science. 10, 11, p. 3375-3384 10 p.

Research output: Contribution to journalArticle

Open Access
Catalyst supports
Cyclic voltammetry