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

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 Jelena Belic

Jelena Belic

Person: Academic

No photo of Eva Blokker

Eva Blokker

Person: Academic

Research Output 1978 2019

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling

Sun, X., 2019, 138 p.

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

Open Access
File

Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels

Koenis, M. A. J., Tiekink, E. H., van Raamsdonk, D. M. E., Joosten, N. U., Gooijer, S. A., Nicu, V. P., Visscher, L. & Buma, W. J., 14 Sep 2019, In : Analytica Chimica Acta. 1090, p. 100-105 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Dydrogesterone
Circular Dichroism
Impurities
pollutant
theoretical study

Approximating one-matrix functionals without generalized Pauli constraints

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

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) & Robert van Leeuwen (Recipient), 2013

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

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