Dr. Franky Stevens

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A1 Publications

Published

2006

X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , Journal of Physical Chemistry B , 110 (16), 8204–8212 , 2006 , IF: 4.115
X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models , V. Van Speybroeck, F. Stevens, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Journal of Physical Chemistry B , 110 (16), 8213-8218 , 2006 , IF: 4.115
Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules , F. Stevens, I. Carmichael, F. Callens, M. Waroquier , Journal of Physical Chemistry A , 110 (14), 4846-4853 , 2006
The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules , F. Stevens, V. Van Speybroeck, I. Carmichael, F. Callens, M. Waroquier , Chemical Physics Letters , 421 (1-3), 281-286 , 2006 , IF: 2.462

2005

Ab initio EPR study of S and Se defects in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , International Journal of Quantum Chemistry , 102 (4), 409-414 , 2005 , IF: 1.192
Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides , F. Stevens, V. Van Speybroeck, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 7 (2), 240-249 , 2005 , IF: 2.519
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations , V. Van Speybroeck, E. Pauwels, F. Stevens, F. Callens, M. Waroquier , International Journal of Quantum Chemistry , 101 (6), 761-769 , 2005 , IF: 1.192

2004

Density functional theory investigation of S2− in KCl: evidence for the existence of a di-vacancy site , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Solid State Communications , 132 (11), 787-790 , 2004

2003

Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , Physical Review B , 67 (10), 104429 , 2003

2002

Density-functional study of S2- defects in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , Physical Review B , 66 (13), 134103 , 2002

Other Publications

Dissertations

(D1) , First Principles study of Electron Paramagnetic Resonance properties of paramagnetic chalcogen defects in alkali halide lattices , F. Stevens , Supervisor(s): Prof. Dr. Freddy Callens, Prof. Dr. Michel Waroquier , 26/04/2006

Keynote / Plenary / Invited talks

Talks

2003

Study of radical defects in crystalline lattices from first principles molecular dynamics simulations , V. Van Speybroeck, E. Pauwels, F. Stevens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels (Belgium) , Sun, 07/09/2003 to Fri, 12/09/2003
Ab initio investigation of chalcogen defects alkali halides , F. Stevens , 11th Meeting of the Benelux EPR Society , Nijmegen, the Netherlands , Thu, 17/04/2003

Posters

2005

Ab initio investigation of chalcogen doped alkali halides , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005

2004

Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Molecular Quantum Mechanics conference : The No Nonsense Path to Progress , Cambridge, UK , Sat, 24/07/2004 to Thu, 29/07/2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Twelfth Meeting Of the Benelux EPR Society , Antwerp, Belgium , Fri, 23/04/2004

Funding