Fingerprint The fingerprint is based on mining the text of the scientific documents related to the associated persons. Based on that an index of weighted terms is created, which defines the key subjects of research unit

Density functional theory Chemical Compounds
density functional theory Physics & Astronomy
Molecules Chemical Compounds
Discrete Fourier transforms Chemical Compounds
orbitals Physics & Astronomy
Electrons Chemical Compounds
Potential energy surfaces Chemical Compounds
functionals Physics & Astronomy

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

Profiles

No photo of Nick Austin

Nick Austin

Person: Academic

No photo of E.J. Baerends

E.J. Baerends

Person: Academic

19902018
No photo of Hilke Astrid Bahmann

Hilke Astrid Bahmann

Person: Academic

Photo of F.M. Bickelhaupt
19902018
No photo of Marco Bortoli

Marco Bortoli

Person: Academic

20172018

Research Output 1978 2018

A methodology for the photocatalyzed radical trifluoromethylation of indoles: A combined experimental and computational study

Miller, S. A., van Beek, B., Hamlin, T. A., Bickelhaupt, F. M. & Leadbeater, N. E., Oct 2018, In : Journal of Fluorine Chemistry. 214, p. 94-100 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Indoles
indoles
Molecular orbitals
reaction kinetics
Photocatalysts

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Ortolan, A. O., Øestrøm, I., Caramori, G. F., Parreira, R. L. T., Muñoz-Castro, A. & Bickelhaupt, F. M., 9 Jul 2018, In : Organometallics. 37, 13, p. 2167-2176 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Calixarenes
Organometallics
Discrete Fourier transforms
Anions
anions
functionals
configuration interaction
orbitals
multipoles
Molecules

Approximations in Density Functional Based Excited State Calculations

Rüger, R., 2018, 115 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends

Vermeeren, P., Sun, X. & Bickelhaupt, F. M., 16 Jul 2018, In : Scientific Reports. 8, p. 1-10 10 p., 10729

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Palladium
Chemical activation
Catalysts
Ligands
Molecular orbitals

Activities 1997 2011

  • 82 Lecture / Presentation
  • 2 Editorial work

Physical Chemistry Chemical Physics - PCCP (Journal)

Visscher, L. (Member of editorial board), P. Bolhuis (Member of editorial board), Bickelhaupt, F. M. (Member of editorial board)
2011

Activity: Peer review and Editorial workEditorial workAcademic

Physical Chemistry Chemical Physics - PCCP (Journal)

Visscher, L. (Member of editorial board), P. Bolhuis (Member of editorial board), Bickelhaupt, F. M. (Member of editorial board)
2011

Activity: Peer review and Editorial workEditorial workAcademic

Parse and Tag Somali Pirates

M.G.J. van Erp (Speaker), V. Malaise (Speaker), W.R. van Hage (Speaker), V.P. Osinga (Speaker), J.-M. Coleto (Speaker)
11 Feb 2011

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 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

Prizes

Best poster award

Benjamin Helmich-Paris (Recipient), 2012

Prize: Prize / AwardAcademic

Dirac Medal

L. Visscher (Recipient), 2006

Prize: Prize / AwardAcademic

Journal of Chemical Physics Editor's choice

K.J.H. Giesbertz (Recipient) & Robert van Leeuwen (Recipient), 2013

Prize: Prize / AwardAcademic

Journal of Chemical Physics Editor's choice

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

Prize: Prize / AwardAcademic

Journal of Chemical Physics Editor's choice

Benjamin Helmich-Paris (Recipient), 2013

Prize: Prize / AwardAcademic

Press / Media

News item: DFT2016 Poll - Blog

M. Swart, F.M. Bickelhaupt & M. Duran

1/01/16

1 media contribution

Press/Media: Other

News Item: Popularity Poll Density Functionals 2010

M. Swart, F.M. Bickelhaupt & M. Duran

1/01/11

1 media contribution

Press/Media: Other