Dr. Reinout Declerck
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Published
2010
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study , , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]
2009
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis , , Topics in Catalysis , 52 (9), 1261-1271 , 2009 , IF: 2.379 , 14/64 [Q1]
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments , , 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 , , Journal of Chemical Physics , 131 (1), 014106 , 2009 , IF: 3.093
2008
Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles , , 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 , , 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 , , Physical Review B , 76 (17), 174208 , 2007
2006
First-principles calculation of the EPR g tensor in extended periodic systems , , Physical Review B , 73 (11), 115113 , 2006 , IF: 3.107
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment , , Physical Review B , 74 (24), 245103 , 2006 , IF: 3.107
Dissertations
(D1) , Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations , , Supervisor(s): Prof. Dr. Michel Waroquier , 09/09/2008
(D2) , Accurate theoretische bepaling van Elektron Paramagnetische Resonantie (EPR) parameters in periodieke systemen , , Supervisor(s): Prof. Dr. Michel Waroquier , 2005
2006
Invited talk
First-principles calculations of EPR Parameters in extended systems , , , 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
Invited talk
Electron Paramagnetic Resonance parameters in CPMD , , , Hutter group seminar at the Institute of Physical Chemistry, Zürich, Switzerland , Wed, 30/03/2005 2007
Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks , , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
Hyperfine tensor implementation in CP2K and applications , , 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
2007
First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
2005
First-principles calculation of EPR parameters in extended periodic systems , , DFT2005 / Physicalia Magazine 28, 165-181 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005