Projects per year
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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.
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Profiles
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Lucas de Azevedo Santos, MSc
- Faculty of Science, Theoretical Chemistry - Visiting Fellow, Research Associate
- AIMMS - Research Associate
Person: Academic
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mr. Bas van Beek
- Faculty of Science, Theoretical Chemistry - PhD Candidate
- AIMMS - PhD Candidate
Person: Academic
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Eva Blokker, MSc
- Faculty of Science, Theoretical Chemistry - PhD Candidate, Visiting Fellow
Person: Academic
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dr. Stephanie Caroline ten Brinck
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
Person: Academic
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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
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Speerpunten van de Quantum/Nano-revolutie
Visscher, L. & Yalouz, S.
15/07/19 → 31/01/22
Project: Research
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Research output
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Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells
Belić, J., Förster, A., Menzel, J. P., Buda, F. & Visscher, L., 7 Jan 2022, In: Physical Chemistry Chemical Physics. 24, 1, p. 197-210 14 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
1,1,4,4-Tetracyanobutadiene-Functionalized Anthracenes: Regioselectivity of Cycloadditions in the Synthesis of Small Near-IR Dyes
Philippe, C., Bui, A. T., Batsongo-Boulingui, S., Pokladek, Z., Matczyszyn, K., Mongin, O., Lemiègre, L., Paul, F., Hamlin, T. A. & Trolez, Y., 19 Mar 2021, In: Organic letters. 23, 6, p. 2007-2012 6 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
A bifunctional iminophosphorane squaramide catalyzed enantioselective synthesis of hydroquinazolines: Via intramolecular aza-Michael reaction to α,β-unsaturated esters
Su, G., Thomson, C. J., Yamazaki, K., Rozsar, D., Christensen, K. E., Hamlin, T. A. & Dixon, D. J., 7 May 2021, In: Chemical Science. 12, 17, p. 6064-6072 9 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
Advanced Computational Strategies in the Dirac-Kohn-Sham Framework: Optical Properties in the Strong Spin-Orbit Coupling Regime and Strong Fields
De Santis, M., 25 Jun 2021, 231 p.Research output: PhD Thesis › PhD-Thesis - Research and graduation internal
Open AccessFile -
A push–pull mechanism helps design highly competent G-quadruplex-DNA catalysts
Chen, J., Wang, J., van der Lubbe, S. C. C., Cheng, M., Qiu, D., Monchaud, D., Mergny, J. L., Fonseca Guerra, C., Ju, H. & Zhou, J., Aug 2021, In: CCS Chemistry. 3, 8, p. 2183-2193 11 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access
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Vereniging tegen de Kwakzalverij (External organisation)
Derk Kooi (Member)
3 Oct 2020Activity: Membership › Societal
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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
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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
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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
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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 2002Activity: Lecture / Presentation › Academic
Prizes
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Journal of Chemical Physics Editor's choice
Giesbertz, Klaas (Recipient) & van Leeuwen, R. (Recipient), 2013
Prize › Academic
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Journal of Chemical Physics Editor's choice
Giesbertz, Klaas (Recipient), Gritsenko, O. (Recipient) & Baerends, E. J. (Recipient), 2012
Prize › Academic
Datasets
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CCDC 1922483: Experimental Crystal Structure Determination
Lenczyk, C. (Contributor), Roy, D. K. (Contributor), Nitsch, J. (Contributor), Radacki, K. (Contributor), Rauch, F. (Contributor), Dewhurst, R. D. (Contributor), Bickelhaupt, F. (Contributor), Marder, T. B. (Contributor) & Braunschweig, H. (Contributor), Unknown Publisher, 22 Oct 2019
DOI: 10.5517/ccdc.csd.cc22jhlq, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc22jhlq&sid=DataCite
Dataset
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CCDC 874092: Experimental Crystal Structure Determination
Weiss, J. (Contributor), Theis, B. (Contributor), Metz, S. (Contributor), Burschka, C. (Contributor), Guerra, C. F. (Contributor), Bickelhaupt, F. (Contributor) & Tacke, R. (Contributor), Unknown Publisher, 1 Jul 2012
DOI: 10.5517/ccybkjb, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccybkjb&sid=DataCite
Dataset
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CCDC 1922484: Experimental Crystal Structure Determination
Lenczyk, C. (Contributor), Roy, D. K. (Contributor), Nitsch, J. (Contributor), Radacki, K. (Contributor), Rauch, F. (Contributor), Dewhurst, R. D. (Contributor), Bickelhaupt, F. (Contributor), Marder, T. B. (Contributor) & Braunschweig, H. (Contributor), Unknown Publisher, 22 Oct 2019
DOI: 10.5517/ccdc.csd.cc22jhmr, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc22jhmr&sid=DataCite
Dataset
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CCDC 1949273: Experimental Crystal Structure Determination
Narsaria, A. K. (Contributor), Rauch, F. (Contributor), Krebs, J. (Contributor), Endres, P. (Contributor), Friedrich, A. (Contributor), Krummenacher, I. (Contributor), Braunschweig, H. (Contributor), Finze, M. (Contributor), Nitsch, J. (Contributor), Bickelhaupt, F. M. (Contributor) & Marder, T. B. (Contributor), Unknown Publisher, 1 Jan 2020
DOI: 10.5517/ccdc.csd.cc23fcsq, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23fcsq&sid=DataCite
Dataset
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CCDC 1987081: Experimental Crystal Structure Determination
Krahfuß, M. J. (Contributor), Nitsch, J. (Contributor), Bickelhaupt, F. M. (Contributor), Marder, T. B. (Contributor) & Radius, U. (Contributor), Unknown Publisher, 1 Sep 2020
DOI: 10.5517/ccdc.csd.cc24pqdz, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc24pqdz&sid=DataCite
Dataset
Press / Media
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News item: DFT2016 Poll - Blog
M. Swart, F.M. Bickelhaupt & M. Duran
1/01/16
1 Media contribution
Press/Media: Other
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News Item: Popularity Poll Density Functionals 2010
M. Swart, F.M. Bickelhaupt & M. Duran
1/01/11
1 Media contribution
Press/Media: Other