Projects 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.
Network
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
-
Lucas de Azevedo Santos, MSc
- Faculty of Science, Theoretical Chemistry - Research Associate
- AIMMS - Research Associate
Person: Academic
-
mr. Pau Besalú Sala, MA MSc.
- Faculty of Science, Theoretical Chemistry - Research Associate
- AIMMS - Research Associate
Person: Academic
-
dr. Stephanie Caroline ten Brinck
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
- AIMMS - Visiting Fellow
Person: Academic
-
mr. Nicolas Cartier
- Faculty of Science, Theoretical Chemistry - PhD Candidate
- AIMMS - PhD Candidate
Person: Academic
Projects
- 9 Finished
-
Development and implementation of reduced density matrix functionals for relativistic quantum chemistry.
Visscher, L. & Rodriguez Mayorga, M.
1/02/21 → 31/01/23
Project: Research
-
Speerpunten van de Quantum/Nano-revolutie
Visscher, L. & Yalouz, S.
15/07/19 → 31/01/22
Project: Research
-
-
eScience - Technology to Boost Quantum Dot Energy Conversion
Visscher, L. & van Beek, B.
15/05/18 → 31/08/22
Project: Research
-
Research output
-
A non-commutative entropic optimal transport approach to quantum composite systems at positive temperature
Feliciangeli, D., Gerolin, A. & Portinale, L., 15 Aug 2023, In: Journal of Functional Analysis. 285, 4, p. 1-39 39 p., 109963.Research output: Contribution to Journal › Article › Academic › peer-review
-
Chalcogen Atom Size Dictates Stability of Benzene-1,3,5-triamide Polymers: Overlooked Role of Geometrical Fit for Enhanced Hydrogen Bonding
Nieuwland, C., Lekanne Deprez, S., de Vries, C. & Fonseca Guerra, C., 28 Mar 2023, (E-pub ahead of print) In: Chemistry - A European Journal. 7 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
Characterization of excited states in time-dependent density functional theory using localized molecular orbitals
Sen, S., Senjean, B. & Visscher, L., 7 Feb 2023, In: Journal of Chemical Physics. 158, 5, p. 1-18 18 p., 054115.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
Computational Investigation of Chemical and Theoretical Factors in SERS-CT Selection Rules
AshtariJafari, S., 16 May 2023, 164 p.Research output: PhD Thesis › PhD-Thesis - Research and graduation internal
Open AccessFile15 Downloads (Pure) -
Computational Studies of Excited States of Chlorophyll Dimers in Light-Harvesting Complexes
Sen, S., 20 Jan 2023, s.l.: s.n.. 171 p.Research output: PhD Thesis › PhD-Thesis - Research and graduation internal
Open AccessFile69 Downloads (Pure)
-
Vereniging tegen de Kwakzalverij (External organisation)
Derk Kooi (Member)
3 Oct 2020Activity: Membership › Societal
-
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)
2011Activity: 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 2011Activity: 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)
2011Activity: 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 2002Activity: Lecture / Presentation › Academic
Prizes
-
-
-
Journal of Chemical Physics Editor's choice
Helmich-Paris, Benjamin (Recipient), 2013
Prize › Academic
-
Journal of Chemical Physics Editor's choice
Giesbertz, K.J.H. (Recipient), Gritsenko, O. (Recipient) & Baerends, E.J. (Recipient), 2012
Prize › Academic
-
Journal of Chemical Physics Editor's choice
Giesbertz, Klaas (Recipient) & van Leeuwen, Robert (Recipient), 2013
Prize › Academic
Datasets
-
How the disulfide conformation determines the disulfide/thiol redox potential
Roos, G. (Contributor), Fonseca Guerra, C. (Contributor) & Bickelhaupt, F. (Contributor), Figshare, 2015
DOI: 10.6084/m9.figshare.858847, https://figshare.com/articles/How_the_disulfide_conformation_determines_the_disulfide_thiol_redox_potential/858847
Dataset
-
CCDC 174860: Experimental Crystal Structure Determination
Van Eis, M. J. (Contributor), Bickelhaupt, F. (Contributor), Van Loon, S. (Contributor), Lutz, M. (Contributor), Spek, A. L. (Contributor), De Wolf, W. H. (Contributor), Van Zeist, W. (Contributor) & Bickelhaupt, F. (Contributor), Unknown Publisher, 1 Jan 2009
DOI: 10.5517/cc5vynl, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc5vynl&sid=DataCite
Dataset
-
CCDC 2144632: Experimental Crystal Structure Determination
Bickelhaupt, F. (Contributor), Poater, J. (Contributor), Jian, J. (Contributor), Hammink, R. (Contributor), Tinnemans, P. (Contributor), Mecinović, J. (Contributor) & McKenzie, C. J. (Contributor), The Cambridge Structural Database, 1 Jan 2022
DOI: 10.5517/ccdc.csd.cc29znpn, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29znpn&sid=DataCite
Dataset
-
CCDC 948367: Experimental Crystal Structure Determination
Baus, J. A. (Contributor), Burschka, C. (Contributor), Bertermann, R. (Contributor), Guerra, C. F. (Contributor), Bickelhaupt, F. (Contributor) & Tacke, R. (Contributor), Unknown Publisher, 16 Sep 2013
DOI: 10.5517/cc10tvh5, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc10tvh5&sid=DataCite
Dataset
-
CCDC 2113247: Experimental Crystal Structure Determination
Fuentes De Arriba, ?. L. (Contributor), Dixon, D. J. (Contributor), Shiomi, S. (Contributor), Yamazaki, K. (Contributor), Hamlin, T. A. (Contributor), Vasu, D. (Contributor) & Shennan, B. D. A. (Contributor), The Cambridge Structural Database, 1 Jan 2022
DOI: 10.5517/ccdc.csd.cc28y08j, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc28y08j&sid=DataCite
Dataset
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