If you made any changes in Pure, your changes will be visible here soon.

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
density functional theory Physics & Astronomy
Actinoid Series Elements Chemical Compounds
Electronic structure Chemical Compounds
Ground state Chemical Compounds
Uranium Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 2009 2021

Research Output 1993 2019

1 Citation (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

Pyrazines
pyrazines
Isomers
isomers
orbitals
Open Access
Hamiltonians
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

Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory
2 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. L., Sharma, P., Eisenhart, R. J., 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
Lutetium
Styrene
Nickel
Catalyst supports
Cyclic voltammetry
1 Citation (Scopus)

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption

Aubrey, M. L., Kapelewski, M. T., Melville, J. F., Oktawiec, J., Presti, D., Gagliardi, L. & Long, J. R., Mar 27 2019, In : Journal of the American Chemical Society. 141, 12, p. 5005-5013 9 p.

Research output: Contribution to journalArticle

Gas adsorption
Adsorbates
Hydrocarbons
Adsorption
Charge transfer