Research Output per year
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
Alexandre Alves de Castro
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
Person: Academic
Nick Austin
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
- AIMMS - Visiting Fellow
Person: Academic
Jelena Belic
- Faculty of Science, Theoretical Chemistry - Standard PhD Candidate
- AIMMS - Standard PhD Candidate
Person: Academic
F.M. Bickelhaupt
- Faculty of Science, Theoretical Chemistry - Full Professor
- AIMMS - Full Professor
Person: Academic
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 Journal › Article › Academic › peer-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 Journal › Article › Academic › peer-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 Journal › Article › Academic › peer-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 proceeding › Chapter › Academic › peer-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 Thesis › PhD Thesis - Research VU, graduation VU › Academic
Open Access
File
Activities 1997 2011
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 work › Editorial work › Academic
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 work › Editorial work › Academic
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 / Presentation › Academic
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 / Presentation › Academic
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 / Presentation › Academic
Prizes
Journal of Chemical Physics Editor's choice
Klaas Giesbertz (Recipient), Oleg Gritsenko (Recipient) & E.J. Baerends (Recipient), 2012
Prize › Academic
Journal of Chemical Physics Editor's choice
Klaas Giesbertz (Recipient) & Robert van Leeuwen (Recipient), 2013
Prize › Academic
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