Research Output per year
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.
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Profiles
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Alexandre Alves de Castro
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
Person: Academic
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dr. Nick Austin
- Faculty of Science, Theoretical Chemistry - Visiting Fellow
- AIMMS - Visiting Fellow
Person: Academic
Research Output
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A Computational Approach to Understanding Lead Halide Perovskite Nanocrystals
ten Brinck, S. C., 2020, 129 p.Research output: PhD Thesis › PhD Thesis - Research VU, graduation VU
Open AccessFile -
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., 5 Feb 2020, In : Journal of Computational Chemistry. 41, 4, p. 317-327 11 p.Research output: Contribution to Journal › Article › Academic › peer-review
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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
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Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses
Bettens, T., Alonso, M., De Proft, F., Hamlin, T. A. & Bickelhaupt, F. M., 23 Mar 2020, In : Chemistry - A European Journal. 26, 17, p. 3884-3893 10 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtools
Koenis, M. A. J., Visscher, L., Buma, W. J. & Nicu, V. P., 1 Jan 2020, (Accepted/In press) In : Journal of Physical Chemistry B. 124, 9, p. 1665-1677Research output: Contribution to Journal › Article › Academic › peer-review
Open Access
Activities
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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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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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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
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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 Mar 2002Activity: Lecture / Presentation › Academic
Prizes
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Journal of Chemical Physics Editor's choice
Giesbertz, Klaas (Recipient), Gritsenko, Oleg (Recipient) & E.J. Baerends (Recipient), 2012
Prize › Academic
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Journal of Chemical Physics Editor's choice
Giesbertz, Klaas (Recipient) & Robert van Leeuwen (Recipient), 2013
Prize › Academic
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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