Reinout Declerck

Publications

A1 publications

Published

2010

[A1 Publication] Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study

Authors

Pauwels E.; Declerck R.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2010. 114(49): 16655 - 16665.

http://dx.doi.org/10.1021/jp109763t

2009

[A1 Publication] Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

Authors

Verstraelen T.; Szyja B. M.; Lesthaeghe D.; Declerck R.; Van Speybroeck V.; Waroquier M.; Jansen A. P. J.; Aerts A.; Follens L. R. A.; Martens J. A.; Kirschhock C.; van Santen R. A.

Topics in Catalysis 2009. 52(9): 1261 - 1271.

http://dx.doi.org/10.1007/s11244-009-9275-4

[A1 Publication] Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

Authors

Weber V.; Iannuzzi M.; Giani S.; Hutter J.; Declerck R.; Waroquier M.

Journal of Chemical Physics 2009. 131(1): 014106.

http://dx.doi.org/10.1063/1.3156803

[A1 Publication] Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

Authors

Declerck R.; De Sterck B.; Verstraelen T.; Verniest G.; Mangelinckx S.; Jacobs J.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2009. 15(3): 580 - 584. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.200890162

2008

[A1 Publication] Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles

Authors

Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2008. 112(5): 1508 - 1514.

http://dx.doi.org/10.1021/jp076571w

[A1 Publication] Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations

Authors

Pauwels E.; Declerck R.; Van Speybroeck V.; Waroquier M.

Radiation Research 2008. 169(1): 8 - 18.

http://dx.doi.org/10.1667/RR1039.1

2007

[A1 Publication] Surface segregation in CuPt alloys by means of an improved modified embedded atom method

Authors

Schurmans M.; Luyten J.; Creemers C.; Declerck R.; Waroquier M.

Physical Review B 2007. 76(17): 174208.

http://dx.doi.org/10.1103/PhysRevB.76.174208

2006

[A1 Publication] First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment

Authors

Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Physical Review B 2006. 74(24): 245103.

http://dx.doi.org/10.1103/PhysRevB.74.245103

[A1 Publication] First-principles calculation of the EPR g tensor in extended periodic systems

Authors

Declerck R.; Van Speybroeck V.; Waroquier M.

Physical Review B 2006. 73(11): 115113.

http://dx.doi.org/10.1103/PhysRevB.73.115113

Other publications

Dissertations [MSc and PhD]

PhD thesis

2008

[PhD Thesis] Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations

Authors

Declerck R.

Supervisor(s):

prof. dr. Michel Waroquier

Doctor of Engineering: Physics, 09/09/2008.

Master thesis

2005

[MSc Thesis] Accurate theoretische bepaling van Elektron Paramagnetische Resonantie (EPR) parameters in periodieke systemen

Authors

Declerck R.

Supervisor(s):

prof. dr. Michel Waroquier

Master of Science in Civil Engineering, 2005.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2006

[Invited talk] First-principles calculations of EPR Parameters in extended systems

Authors

Declerck R.

Invited stay in the group of Daniel Sebastiani at the Max Planck Institute for Polymer Research, Mainz, DE, 18/01/2006 - 21/01/2006

2005

[Invited talk] Electron Paramagnetic Resonance parameters in CPMD

Authors

Declerck R.

Invited talk during the Hutter group seminar at the Institute of Physical Chemistry, Zürich, CH, 30/03/2005

Talks

2007

[Talk] Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks

Authors

De Sterck B.; Declerck R.; Van Speybroeck V.; Waroquier M.

National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry, 24/05/2007

[Talk] Hyperfine tensor implementation in CP2K and applications

Authors

Declerck R.

Working Group Meeting of COST D37 AIMD4GRID: Ab initio Molecular Dynamics for the grid, Zurich, CH, 12/04/2007 - 13/04/2007

Posters

2007

[Poster] First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method

Authors

Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.; Weber V.; Hutter J.; Iannuzzi M.

DFT2007, Amsterdam, NL, 26/08/2007 - 30/08/2007

2005

[Poster] First-principles calculation of EPR parameters in extended periodic systems

Authors

Declerck R.; Van Speybroeck V.; Waroquier M.

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

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

You are here

Reinout Declerck

Publications

A1 publications

Published

2010

2009

2008

2007

2006

Other publications

Dissertations [MSc and PhD]

PhD thesis

2008

Master thesis

2005

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2006

2005

Talks

2007

Posters

2007

2005

Contact information

References