R. Declerck

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

Poster

Conference / event / venue

DFT2007

Amsterdam, the Netherlands

Sunday, 26 August, 2007 to Thursday, 30 August, 2007

Electron Paramagnetic Resonance parameters in CPMD

R. Declerck

Invited talk

Hutter group seminar at the Institute of Physical Chemistry, Zürich, Switzerland

Wednesday, 30 March, 2005

First-principles calculations of EPR Parameters in extended systems

R. Declerck

Invited talk

Invited stay in the group of Daniel Sebastiani at the Max Planck Institute for Polymer Research, Mainz, Germany

Wednesday, 18 January, 2006 to Saturday, 21 January, 2006

Hyperfine tensor implementation in CP2K and applications

R. Declerck

Talk

Conference / event / venue

Working Group Meeting of COST D37 AIMD4GRID: Ab initio Molecular Dynamics for the grid

Zürich, Switzerland

Thursday, 12 April, 2007 to Friday, 13 April, 2007

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

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

Talk

National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry

Thursday, 24 May, 2007

First-principles calculation of EPR parameters in extended periodic systems

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

Poster

Conference / event / venue

DFT2005 / Physicalia Magazine 28, 165-181

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

Dr. Reinout Declerck

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

R. Declerck

Tue, 09/09/2008

http://biblio.ugent.be/record/517341

Supervisors

Prof. Dr. Michel Waroquier

Accurate theoretische bepaling van Elektron Paramagnetische Resonantie (EPR) parameters in periodieke systemen

R. Declerck

Master of Science in Civil Engineering

2005

Supervisors

Prof. Dr. Michel Waroquier

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