Franky Stevens

Publications

A1 publications

Published

2006

[A1 Publication] The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules

Authors

Stevens F.; Van Speybroeck V.; Carmichael I.; Callens F.; Waroquier M.

Chemical Physics Letters 2006. 421(1-3): 281 - 286.

http://dx.doi.org/

[A1 Publication] X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models

Authors

Van Speybroeck V.; Stevens F.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

Journal of Physical Chemistry B 2006. 110(16): 8213 - 8218.

http://dx.doi.org/10.1021/jp057010c

[A1 Publication] X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models

Authors

Stevens F.; Vrielinck H.; Van Speybroeck V.; Pauwels E.; Callens F.; Waroquier M.

Journal of Physical Chemistry B 2006. 110(16): 8204 - 8212.

http://dx.doi.org/10.1021/jp057008l

[A1 Publication] Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules

Authors

Stevens F.; Carmichael I.; Callens F.; Waroquier M.

Journal of Physical Chemistry A 2006. 110(14): 4846-4853.

http://dx.doi.org/10.1021/jp060717u

2005

[A1 Publication] Ab initio EPR study of S and Se defects in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

International Journal of Quantum Chemistry 2005. 102(4): 409 - 414.

http://dx.doi.org/10.1002/qua.20389

[A1 Publication] Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations

Authors

Van Speybroeck V.; Pauwels E.; Stevens F.; Callens F.; Waroquier M.

International Journal of Quantum Chemistry 2005. 101(6): 761 - 769.

http://dx.doi.org/10.1002/qua.20335

[A1 Publication] Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides

Authors

Stevens F.; Van Speybroeck V.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

Physical Chemistry Chemical Physics 2005. 7(2): 240 - 249.

http://dx.doi.org/10.1039/B412408A

2004

[A1 Publication] Density functional theory investigation of S2− in KCl: evidence for the existence of a di-vacancy site

Authors

Stevens F.; Vrielinck H.; Callens F.; Waroquier M.

Solid State Communications 2004. 132(11): 787-790.

http://dx.doi.org/10.1016/j.ssc.2004.09.030

2003

[A1 Publication] Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Waroquier M.

Physical Review B 2003. 67(10): 104429.

http://dx.doi.org/10.1103/PhysRevB.67.104429

2002

[A1 Publication] Density-functional study of S2- defects in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Waroquier M.

Physical Review B 2002. 66(13): 134103.

http://dx.doi.org/10.1103/PhysRevB.66.134103

Other publications

Dissertations [MSc and PhD]

PhD thesis

2006

[PhD Thesis] First Principles study of Electron Paramagnetic Resonance properties of paramagnetic chalcogen defects in alkali halide lattices

Authors

Stevens F.

Supervisor(s):

prof. dr.

Callens F.

prof. dr. Michel Waroquier

PhD, 26/04/2006.

Talks

2003

[Talk] Study of radical defects in crystalline lattices from first principles molecular dynamics simulations

Authors

Van Speybroeck V.; Pauwels E.; Stevens F.; Waroquier M.

DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics", Brussels, BE, 07/09/2003 - 12/09/2003

[Talk] Ab initio investigation of chalcogen defects alkali halides

Authors

Stevens F.

11th Meeting of the Benelux EPR Society, Nijmegen, NL, 17/04/2003

Posters

2005

[Poster] Ab initio investigation of chalcogen doped alkali halides

Authors

Stevens F.; Vrielinck H.; Van Speybroeck V.; Pauwels E.; Callens F.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

2004

[Poster] Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Molecular Quantum Mechanics conference 2004: The No Nonsense Path to Progress, Cambridge, GB, 24/07/2004 - 29/07/2004

[Poster] Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Waroquier M.

Twelfth Meeting Of the Benelux EPR Society, Antwerp, BE, 23/04/2004

[Poster] Ab-initio investigation of chalcogen defects doped in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

[Poster] Ab initio investigation of chalcogen defects doped in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

[Poster] Ab-initio investigation of chalcogen defects doped in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

[Poster] How to simulate defects in ionic lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Waroquier M.

[Poster] DFT calculation of EPR parameters of S2-, Se2- and SSe- defects in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Waroquier M.

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Franky Stevens

Publications

A1 publications

Published

2006

2005

2004

2003

2002

Other publications

Dissertations [MSc and PhD]

PhD thesis

2006

Talks

2003

Posters

2005

2004

Contact information

References