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

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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 JournalArticleAcademicpeer-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 ThesisPhD Thesis - Research VU, graduation VUAcademic

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 JournalArticleAcademicpeer-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 JournalArticleAcademicpeer-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 JournalArticleAcademicpeer-review

functionals
matrices
approximation
occupation
energy

Activities 1997 2011

  • 82 Lecture / Presentation
  • 2 Editorial work

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 / PresentationAcademic

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 workEditorial workAcademic

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 workEditorial workAcademic

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 / PresentationAcademic

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 / PresentationAcademic

Prizes

Best poster award

Benjamin Helmich-Paris (Recipient), 2012

PrizeAcademic

Dirac Medal

L. Visscher (Recipient), 2006

PrizeAcademic

Journal of Chemical Physics Editor's choice

Benjamin Helmich-Paris (Recipient), 2013

PrizeAcademic

Journal of Chemical Physics Editor's choice

Klaas Giesbertz (Recipient) & Robert van Leeuwen (Recipient), 2013

PrizeAcademic

Journal of Chemical Physics Editor's choice

Klaas Giesbertz (Recipient), Oleg Gritsenko (Recipient) & E.J. Baerends (Recipient), 2012

PrizeAcademic

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