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
Narges AsadiAghbolaghi
- Faculty of Science, Theoretical Chemistry - External PhD Candidate
Person: Academic
dr. Nick Austin
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
- AIMMS - Visiting Fellow
Person: Academic
Lucas de Azevedo Santos, MSc
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
Person: Academic
Research Output 1978 2020
Aggregation induced emission of a new naphthyridine-ethynyl-gold(i) complex as a potential tool for sensing guanosine nucleotides in aqueous media
Moro, A. J., Avó, J., Malfois, M., Zaccaria, F., Fonseca Guerra, C., Caparrós, F. J., Rodríguez, L. & Lima, J. C., 7 Jan 2020, In : Dalton Transactions. 49, 1, p. 171-178 8 p.Research output: Contribution to Journal › Article › Academic › peer-review
Naphthyridines
Guanosine
Gold
Hydrogen bonds
Agglomeration
Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling
Sun, X., 2019, 138 p.Research output: PhD Thesis › PhD Thesis - Research VU, graduation VU › Academic
Open Access
File
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of NH2− and CH3Cl
Savoo, N., Laloo, J. Z. A., Rhyman, L., Ramasami, P., Bickelhaupt, F. M. & Poater, J., 11 Nov 2019, In : Journal of Computational Chemistry. 41, 4, p. 317-327 11 p.Research output: Contribution to Journal › Article › Academic › peer-review
Solvent Effect
Nucleophiles
Solvation
Activation
Chemical activation
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., 20 Dec 2019, In : Analytica Chimica Acta. 1090, p. 100-105 6 p.Research output: Contribution to Journal › Article › Academic › peer-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 Journal › Article › Academic › peer-review
functionals
matrices
approximation
occupation
energy
Activities 1997 2011
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
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
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
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
Prizes
Journal of Chemical Physics Editor's choice
Klaas Giesbertz (Recipient) & Robert van Leeuwen (Recipient), 2013
Prize › Academic
Journal of Chemical Physics Editor's choice
Klaas Giesbertz (Recipient), Oleg Gritsenko (Recipient) & E.J. Baerends (Recipient), 2012
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