Research Explorer

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Researcher

Reinout Declerck

Publications & Research Data

Awards & Distinctions

12 Results

2010

Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckChristopher WM KayVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckCWM KayVeronique Van SpeybroeckMichel Waroquier

2009

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

Reinout DeclerckBart De SterckToon VerstraelenGuido VerniestSven MangelinckxJan JacobsNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in Chemistry - A European Journal

Magnetic linear response properties calculations with Gaussian and augmented-plane-wave method

Valery WeberMarcella IannuzziSamuele GianiJuerg HutterReinout DeclerckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis

Toon VerstraelenBartomiej M SzyjaDavid LesthaegheReinout DeclerckVeronique Van SpeybroeckMichel WaroquierAntonius PJ JansenAlexander AertsLana RA FollensJohan A Martens et al.

A1 Journal Article in TOPICS IN CATALYSIS

2008

Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations

Reinout DeclerckMichel Waroquier

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

Ewald PauwelsReinout DeclerckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in RADIATION RESEARCH

Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles

Reinout DeclerckEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

2007

Surface segregation in CuPt alloys by means of an improved modified embedded atom method

M SchurmansJ LuytenC CreemersReinout DeclerckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

2006

First-principles calculation of the EPR g tensor in extended periodic systems

Reinout DeclerckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment

Reinout DeclerckEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

2005

First-principles calculation of EPR parameters in extended periodic systems

Reinout DeclerckVeronique Van SpeybroeckMichel Waroquier