Fingerprint Dive into the research topics where Theoretical Chemistry is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.

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

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Profiles

No photo of Nick Austin

Nick Austin

Person: Academic

No photo of Jelena Belic

Jelena Belic

Person: Academic

Photo of F.M. Bickelhaupt
19902019

Research Output 1978 2019

Approximating one-matrix functionals without generalized Pauli constraints

Gritsenko, O. V. & Pernal, K., 15 Jul 2019, In : Physical Review A. 100, p. 1-6 6 p., 012509.

Research output: Contribution to JournalArticleAcademicpeer-review

functionals
matrices
approximation
occupation
energy

A Variational Approach to London Dispersion Interactions without Density Distortion

Kooi, D. P. & Gori-Giorgi, P., 4 Apr 2019, In : Journal of Physical Chemistry Letters. 10, 7, p. 1537-1541 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Monomers
Atoms
monomers
interactions
Wave functions

Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl

Ramler, J., Poater, J., Hirsch, F., Ritschel, B., Fischer, I., Bickelhaupt, F. M. & Lichtenberg, C., 21 Apr 2019, In : Chemical Science. 10, 15, p. 4169-4176 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Bismuth
Carbon Monoxide
X ray analysis
Substrates
Ultraviolet spectroscopy

Cation affinities throughout the periodic table

Boughlala, Z., Fonseca Guerra, C. & Bickelhaupt, F. M., 2019, Computational Chemistry. van Eldik, R. & Puchta, R. (eds.). Academic Press Inc., p. 123-158 36 p. (Advances in Inorganic Chemistry; vol. 73).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Cations
Lewis Bases
Alkali Metals
Molecular orbitals
Hydrides

Characterization of Non-covalent Interactions in Self-assembling Systems

Petelski, A. N., 2019, 200 p.

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

Open Access
File

Activities 1997 2011

  • 82 Lecture / Presentation
  • 2 Editorial work

Physical Chemistry Chemical Physics - PCCP (Journal)

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

Activity: Peer review and Editorial workEditorial workAcademic

Physical Chemistry Chemical Physics - PCCP (Journal)

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

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

Activity: Lecture / PresentationAcademic

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

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

Activity: Lecture / PresentationAcademic

Prizes

Best poster award

Benjamin Helmich-Paris (Recipient), 2012

PrizeAcademic

Dirac Medal

L. Visscher (Recipient), 2006

PrizeAcademic

Journal of Chemical Physics Editor's choice

Klaas Giesbertz (Recipient), Oleg Gritsenko (Recipient) & E.J. Baerends (Recipient), 2012

PrizeAcademic

Journal of Chemical Physics Editor's choice

Klaas Giesbertz (Recipient) & Robert van Leeuwen (Recipient), 2013

PrizeAcademic

Journal of Chemical Physics Editor's choice

Benjamin Helmich-Paris (Recipient), 2013

PrizeAcademic

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