Theoretical Chemistry — Vrije Universiteit Amsterdam

Ortolan, A. O., Øestrøm, I., Caramori, G. F., Parreira, R. L. T., Muñoz-Castro, A. & Bickelhaupt, F. M., 9 Jul 2018, In : Organometallics. 37, 13, p. 2167-2176 10 p.

Research output: Contribution to Journal › Article › Academic › peer-review

Calixarenes

Organometallics

Discrete Fourier transforms

Anions

anions

A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

van Meer, R., Gritsenko, O. V. & Baerends, E. J., 14 Mar 2018, In : Journal of Chemical Physics. 148, 10, p. 1-15 15 p., 104102

Research output: Contribution to Journal › Article › Academic › peer-review

functionals

configuration interaction

orbitals

multipoles

Molecules

Approximations in Density Functional Based Excited State Calculations

Rüger, R., 2018, 115 p.

Research output: PhD Thesis › PhD Thesis - Research VU, graduation VU › Academic

Open Access

File

Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends

Vermeeren, P., Sun, X. & Bickelhaupt, F. M., 16 Jul 2018, In : Scientific Reports. 8, p. 1-10 10 p., 10729

Research output: Contribution to Journal › Article › Academic › peer-review

Open Access

Palladium

Chemical activation

Catalysts

Ligands

Molecular orbitals

Activities 1997 2011

82 Lecture / Presentation
2 Editorial work

Physical Chemistry Chemical Physics - PCCP (Journal)

Visscher, L. (Member of editorial board), P. Bolhuis (Member of editorial board), Bickelhaupt, F. M. (Member of editorial board)

2011

Activity: Peer review and Editorial work › Editorial work › Academic

Physical Chemistry Chemical Physics - PCCP (Journal)

Visscher, L. (Member of editorial board), P. Bolhuis (Member of editorial board), Bickelhaupt, F. M. (Member of editorial board)

2011

Activity: 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 2011

Activity: Lecture / Presentation › Academic

Photodissiciation in Phosphine Substituted Transition Metal Carbonyls. A Time-Dependent Density Functional Study.

Goumans, T. P. M. (Speaker), Ehlers, A. W. (Speaker), A. Rosa (Speaker), Baerends, E. J. (Speaker), Lammertsma, K. (Speaker)

4 Feb 2002

Activity: Lecture / Presentation › Academic

Photodissiciation in Phosphine Substituted Transition Metal Carbonyls. A Time-Dependent Density Functional Study.

Goumans, T. P. M. (Speaker), Ehlers, A. W. (Speaker), A. Rosa (Speaker), Baerends, E. J. (Speaker), Lammertsma, K. (Speaker)

4 Mar 2002

Activity: Lecture / Presentation › Academic