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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.

  • 19 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

Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density

Gori-Giorgi, P. & Baerends, E. J., Jul 2018, In : European Physical Journal B. 91, 7, p. 1-10 10 p., 160

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Molecular orbitals
Carrier concentration
Molecules
Ionization potential
molecular orbitals

Density functional approximations for orbital energies and total energies of molecules and solids

Baerends, E. J., 7 Aug 2018, In : Journal of Chemical Physics. 149, 5, p. 1-17 17 p., 054105

Research output: Contribution to JournalArticleAcademicpeer-review

orbitals
Molecules
approximation
molecules
Molecular orbitals

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 JournalArticleAcademicpeer-review

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 articleAcademicpeer-review

integers
Energy gap
Molecules
Electrons
Excitation energy

Activities 1997 2002

  • 32 Lecture / Presentation

Photodissiciation in Phosphine Substituted Transition Metal Carbonyls. A Time-Dependent Density Functional Study.

Goumans, T. P. M. (Speaker), Ehlers, A. W. (Speaker), A. Rosa (Speaker), Baerends, E. J. (Speaker), Lammertsma, K. (Speaker)
4 Feb 2002

Activity: Lecture / PresentationAcademic

Photodissiciation in Phosphine Substituted Transition Metal Carbonyls. A Time-Dependent Density Functional Study.

Goumans, T. P. M. (Speaker), Ehlers, A. W. (Speaker), A. Rosa (Speaker), Baerends, E. J. (Speaker), Lammertsma, K. (Speaker)
4 Mar 2002

Activity: Lecture / PresentationAcademic

Nucleophilic or electrophilic phosphinidene complexes LnM=PH; what makes the difference ?

Ehlers, A. W. (Speaker), Lammertsma, K. (Speaker), Baerends, E. J. (Speaker)
6 Mar 2001

Activity: Lecture / PresentationAcademic

Kohn-Sham molecular orbital theory: Towards a quantitative MO theory of chemistry

Baerends, E. J. (Speaker)
20 Aug 2000

Activity: Lecture / PresentationAcademic

Prizes

Journal of Chemical Physics Editor's choice

K.J.H. Giesbertz (Recipient), O. Gritsenko (Recipient) & E.J. Baerends (Recipient), 2012

Prize: Prize / AwardAcademic