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Fingerprint Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

  • 21 Similar Profiles
Density functional theory Chemical Compounds
density functional theory Physics & Astronomy
orbitals Physics & Astronomy
Molecules Chemical Compounds
Excitation energy Chemical Compounds
Discrete Fourier transforms Chemical Compounds
Electrons Chemical Compounds
excitation Physics & Astronomy

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Research Output 1990 2018

functionals
configuration interaction
orbitals
multipoles
Molecules

Catalytic Oxidation of Water with High-Spin Iron(IV)-Oxo Species: Role of the Water Solvent

Bernasconi, L., Kazaryan, A., Belanzoni, P. & Baerends, E. J. 8 May 2017 In : ACS Catalysis. 7, 6, p. 4018-4025 8 p.

Research output: Contribution to journalArticle

Catalytic oxidation
Iron
Water
Hydroxylation
Molecules

From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach

Baerends, E. J. 5 Jun 2017 In : Physical Chemistry Chemical Physics. 19, 24, p. 15639-15656 18 p.

Research output: Contribution to journalReview article

integers
Energy gap
Molecules
Electrons
Excitation energy
Density functional theory
density functional theory
orbitals
Excitation energy
Ground state
Open Access