Dr. Reinout Declerck

A1 publications

2010

Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study , E. Pauwels, R. Declerck, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]

2009

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments , R. Declerck, B. De Sterck, T. Verstraelen, G. Verniest, S. Mangelinckx, J. Jacobs, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 15 (3), 580 - 584 , 2009 , IF: 5.382 , 16/137 [Q1]
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method , V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, M. Waroquier , Journal of Chemical Physics , 131 (1), 014106 , 2009 , IF: 3.093
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis , T. Verstraelen, B.M. Szyja, D. Lesthaeghe, R. Declerck, V. Van Speybroeck, M. Waroquier, A.P.J. Jansen, A. Aerts, L.R.A Follens, J.A. Martens, C. Kirschhock, R.A. van Santen , Topics in Catalysis , 52 (9), 1261-1271 , 2009 , IF: 2.379 , 14/64 [Q1]

2008

olecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 112 (5), 1508 -1514 , 2008 , IF: 4.189
Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations , E. Pauwels, R. Declerck, V. Van Speybroeck, M. Waroquier , Radiation Research , 169 (1), 8-18 , 2008 , IF: 3.043

2007

Surface segregation in CuPt alloys by means of an improved modified embedded atom method , M. Schurmans, J. Luyten, C. Creemers, R. Declerck, M. Waroquier , Physical Review B , 76 (17), 174208 , 2007

2006

First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier , Physical Review B , 74 (24), 245103 , 2006 , IF: 3.107
First-principles calculation of the EPR g tensor in extended periodic systems , R. Declerck, V. Van Speybroeck, M. Waroquier , Physical Review B , 73 (11), 115113 , 2006 , IF: 3.107

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

2006

First-principles calculations of EPR Parameters in extended systems , R. Declerck , Invited stay in the group of Daniel Sebastiani at the Max Planck Institute for Polymer Research, Mainz, Germany , Wed, 18/01/2006 to Sat, 21/01/2006

2005

Electron Paramagnetic Resonance parameters in CPMD , R. Declerck , Hutter group seminar at the Institute of Physical Chemistry, Zürich, Switzerland , Wed, 30/03/2005

Talks

2007

Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks , B. De Sterck, R. Declerck, V. Van Speybroeck, M. Waroquier , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
Hyperfine tensor implementation in CP2K and applications , R. Declerck , Working Group Meeting of COST D37 AIMD4GRID: Ab initio Molecular Dynamics for the grid , Zürich, Switzerland , Thu, 12/04/2007 to Fri, 13/04/2007

Posters

2007

First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, V. Weber, J. Hutter, M. Iannuzzi , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007

2005

First-principles calculation of EPR parameters in extended periodic systems , R. Declerck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , R. Declerck, V. Van Speybroeck, M. Waroquier , DFT2005 / Physicalia Magazine 28, 165-181 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005

Dissertations

(D1) , Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations , R. Declerck , Supervisor(s): Prof. Dr. Michel Waroquier , 09/09/2008
(D2) , Accurate theoretische bepaling van Elektron Paramagnetische Resonantie (EPR) parameters in periodieke systemen , R. Declerck , Supervisor(s): Prof. Dr. Michel Waroquier , 2005