Click here for Ewalds current UGent contact info
- EPR/NMR spectroscopy
- ab-initio determination of spectroscopic parameters
- organic radicals in solids
- radiation chemistry
Ewald Pauwels
Primary tabs
Content
This is a debugging block
Quick links
Go to A1 Publications / Other Publications / Invited talks / Conference talks / Posters / Funding
Published
2016
Reconstructing the TIR side of the myddosome: a paradigm for TIR-TIR interactions , , Structure , 24, 1–11 , 2016 , IF: 5.237 , 9/72 [Q1]
2014
Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations , , Physical Chemistry Chemical Physics (PCCP) , 16 (32), 17196-17205 , 2014 , IF: 4.493 , 6/34 [Q1] , [+]
Analytical characterization of NOTA-modified somatropins , , Journal of Pharmaceutical and Biomedical Analysis , 96, 1–9 , 2014 , IF: 2.979 , 16/74 [Q1] , [+]
Structural basis of the proinflammatory signaling complex mediated by TSLP , , Nature Structural & Molecular Biology , 21 (2014), 375–382 , 2014 , IF: 13.309 , 7/289 [Q1] , [+]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 2.952 , 8/34 [Q1] , [+]
Solved? The reductive radiation chemistry of alanine , , Physial Chemistry Chemical Physics , 16(6), 2475-2482 , 2014 , IF: 4.493 , 6/34 [Q1] , [+]
2013
Human IL-34 and CSF-1 Establish Structurally Similar Extracellular Assemblies with Their Common Hematopoietic Receptor , , Structure , 21 (4), 528-539 , 2013 , IF: 6.794 , 31/291 [Q1] , [+]
Structural specificity of alkoxy radical formation in crystalline carbohydrates , , Physical Chemistry Chemical Physics (PCCP) , 15(24), 9615-9619 , 2013 , IF: 4.198 , 5/33 [Q1] , [+]
Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA , , RSC Advances , 2013 (3), 3925-3938 , 2013 , IF: 3.708 , 35/148 [Q2] , [+]
2012
Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach , , Chemistry - A European Journal , 18 (26), 8120-8129 , 2012 , IF: 5.831 , 21/152 [Q1] , [+]
Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems , , Physical Chemistry Chemical Physics (PCCP) , 14 (30), 10690 - 10704 , 2012 , IF: 3.829 , 6/34 [Q1] , [+]
In vitro metabolic stability of iodinated obestatin peptides , , Peptides , 33 (2), 272-278 , 2012 , IF: 2.522 , 110/206 [Q2] , [+]
Assessment of atomic charge models for gas-phase computations on polypeptides , , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 , IF: 5.309 , 3/34 [Q1] , [+]
2011
Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical , , Physical Chemistry Chemical Physics (PCCP) , 13 (41), 18638-18646 , 2011 , IF: 3.573 , 5/32 [Q1] , [+]
Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study , , Journal of Physical Chemistry A , 115(9), 1721-1733 , 2011 , IF: 2.946 , 8/32 [Q2] , [+]
2010
On the identity of the radiation-induced stable alanine radical , , Physical Chemistry Chemical Physics (PCCP) , 12, 8733-8736 , 2010 , IF: 3.454 , 5/33 [Q1] , [+]
Oxidation and Reduction Products of X Irradiation at 10 K in Sucrose Single Crystals: Radical Identification by EPR, ENDOR, and DFT , , Journal of Physical Chemistry B , 114 (1), 666–674 , 2010 , IF: 3.603 , 32/127 [Q2] , [+]
Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals , , Journal of Physical Chemistry A , 114 (47), 12417–12426 , 2010 , IF: 2.732 , 9/33 [Q2] , [+]
Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm , , Journal of Physical Chemistry A , 114 (25), 6879–6887 , 2010 , IF: 2.732 , 9/33 [Q2] , [+]
Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo(Pip-Phe), cyclo(Pro-Phe) and their N-methyl derivatives , , Acta Crystallographica Section B Structural Science , B66, 662-677 , 2010 , IF: 1.829 , 10/25 [Q2] , [+]
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] , [+]
Comparative study of various normal mode analysis techniques based on partial Hessians , , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1] , [+]
2009
ENDOR and HYSCORE analysis and DFT-assisted identification of the third major stable radical in sucrose single crystals X-irradiated at room temperature , , Physical Chemistry Chemical Physics (PCCP) , 11 (7), 1105-1114 , 2009 , IF: 4.116 , [+]
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , , Journal of Chemical Theory and Computation (JCTC) , 5 (5), 1203-1215 , 2009 , IF: 4.804 , 2/33 [Q1] , [+]
2008
Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K , , Journal of Physical Chemistry B , 112 (47), 15045-15053 , 2008 , [+]
Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters , , Journal of Physical Chemistry A , 112 (24), 7298-7307 , 2008 , [+]
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study , , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1388-1394 , 2008 , IF: 1.51 , [Q3] , [+]
Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals , , Journal of Physical Chemistry A , 112 (17) , 3898-3905 , 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 , [+]
Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms , , Journal of Physical Chemistry B , 112 (47), 15054-15063 , 2008 , [+]
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments , , Journal of Physical Chemistry B , 112 (25), 7618-7630 , 2008 , IF: 4.189 , [Q1] , [+]
Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study , , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1372-1383 , 2008 , [+]
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 , [+]
2006
Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach , , Journal of Physical Chemistry A , 110 (14) , 6504-6513 , 2006 , IF: 3.047 , [+]
Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments , , Spectrochimica Acta Part A (Mol. & biomol.) , 63 (4), 795-801 , 2006 , IF: 1.270 , [+]
Q-Band EPR and ENDOR of Low Temperature X-Irradiated β-d-Fructose Single Crystals , , Journal of Physical Chemistry A , 110 (6), 2147–2156 , 2006 , [+]
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 , [+]
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , , Journal of Physical Chemistry B , 110 (16), 8204–8212 , 2006 , IF: 4.115 , [+]
X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models , , Journal of Physical Chemistry B , 110 (16), 8213-8218 , 2006 , IF: 4.115 , [+]
2005
Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols , , Journal of Physical Chemistry A , 109 (42), 9617–9626 , 2005 , IF: 2.898 , [+]
Ab initio EPR study of S and Se defects in alkali halides , , International Journal of Quantum Chemistry , 102 (4), 409-414 , 2005 , IF: 1.192 , [+]
Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides , , Physical Chemistry Chemical Physics (PCCP) , 7 (2), 240-249 , 2005 , IF: 2.519 , [+]
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? , , Chemical Physics , 314 (1-3), 109-117 , 2005 , IF: 1.934 , [+]
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations , , International Journal of Quantum Chemistry , 101 (6), 761-769 , 2005 , IF: 1.192 , [+]
2004
Density functional theory as a tool for the structure determination of radiation-induced bioradicals , , Magnetic Resonance in Chemistry , 42 (Sp. Iss. S1), S3-S19 , 2004 , IF: 1.489 , [+]
Article Experimental and Theoretical Electron Magnetic Resonance Study on Radiation-Induced Radicals in α-l-Sorbose Single Crystals , , Journal of Physical Chemistry A , 108 (16), 3308-3314 , 2004 , [+]
Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine , , Journal of Physical Chemistry A , 108 (51), 11321-11332 , 2004 , IF: 2.639 , [+]
DFT-EPR study of radiation-induced radicals in α-D-glucose , , International Journal of Quantum Chemistry , 99 (2), 102-108 , 2004 , IF: 1.392 , [+]
2003
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state , , International Journal of Quantum Chemistry , 91(3), 511-516 , 2003 , IF: 1.171 , [+]
Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides , , Physical Review B , 67 (10), 104429 , 2003 , [+]
2002
Tentative Structures for the Radiation-Induced Radicals in Crystalline β-d-Fructose Using Density Functional Theory , , Journal of Physical Chemistry A , 106 (51), 12370-12375 , 2002 , [+]
Density-functional study of S2- defects in alkali halides , , Physical Review B , 66 (13), 134103 , 2002 , [+]
2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , , Journal of Physical Chemistry A , 105 (38), 8794–8804 , 2001 , IF: 2.630 , [+]
B publications
Dissertations
(D1) , First-principles study of radiation-induced radicals in solid-state amino-acids and sugars : confrontation of density-functional calculations with experimental results , , Supervisor(s): Prof. Dr. Michel Waroquier , 19/05/2004
2010
Invited talk
Calculating EPR properties: accounting for molecular environment and temperature in DFT , , Invited stay at Theoretical and Computational Chemistry Group of Prof. Dr. Martin Kaupp , Technische Universitat Berlin, Germany , Mon, 06/12/2010 to Wed, 08/12/2010 2005
Invited talk
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , , , Invited stay in the group of Prof. G. Grampp, ESR and Photochemistry group, Technische Universität Graz, Austria , Tue, 13/12/2005 to Wed, 14/12/2005 2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015
2014
Radiation induced damage in biomolecules. An ab initio molecular dynamics study on crystalline α-L-rhamnose , , FemEx-Oslo conference , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
A method for investigating radiation damage , , Semi-Annual Norwegian Biophysics meeting , Oslo, Norway , Thu, 06/03/2014 to Fri, 07/03/2014
2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation , , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 , Wed, 13/06/2012 to Fri, 15/06/2012
Effect of the (n +1) residue on peptide deamidation , , ACS Spring 2012 National Meeting & Exposition , San Diego, USA , Sun, 25/03/2012 to Thu, 29/03/2012
Seeing the molecules - using DFT calculations and periodic boundary conditions , , Kongsvold Biophysics Meeting 2012 , Kongsvold, Norway , p. , Thu, 15/03/2012 to Sat, 17/03/2012
2011
Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme , , 2nd Belgian Biophysical Society Young Scientist Day , Ghent, Belgium , Tue, 31/05/2011
Classification of quorum-sensing peptides , , 15de forum der Farmaceutische Wetenschappen , Spa, Belgium , http://archive.ugent.be/record/1223747 , Thu, 12/05/2011 to Fri, 13/05/2011
Molecular modeling: Protein folding, dynamics and reactions at the atomic scale , , Seminar at Department for Molecular Biomedical Research , Ghent, Belgium , Thu, 14/04/2011
2010
DFT and TDDFT studies of deprotonation from oxygen in rhamnose cations , , Quantum Chemistry beyond the Arctic Circle , Sommarøy-Tromsø, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT (invited talk) , , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
2009
Elucidation of radiation-induced processes using DFT calculations , , RRS: 55th Annual Meeting of the Radiation Research Society , Savannah, Georgia, United States , Sat, 03/10/2009 to Wed, 07/10/2009
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
DFT calculations of EPR properties: modelling the effect of environment and temperature , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results (Invited talk) , , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Thu, 18/06/2009
Elucidation of radiation-induced processes using DFT calculations , , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Wed, 17/06/2009
2008
Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods , , Symposium DFT in Chile and Flanders , VUB, Brussels , Fri, 28/11/2008
Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study (1st prize Young Investigator Award, ERR 2008) , , ERR 2008 congres (The 36th annual meeting of the European Radiation Research) , Tours, France , Mon, 01/09/2008 to Thu, 04/09/2008
2007
Radiation chemistry on a molecular level: DFT modeling of radical formation in sugars , , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study , , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
2006
Identifying radiation-induced radicals in sugars based on ab-initio calculations , , IXth International Workshop on Radiation Damage to DNA , Tekirova, Antalya, Turkey , Sat, 13/05/2006 to Wed, 17/05/2006
2005
Identification of radiation-induced radicals in crystalline sugars: confronting ab-initio calculations with magnetic resonance experiment , , 9th International workshop on Electron Magnetic Resonance of Disordered Systems (EMARDIS) , Sofia, Bulgaria , Wed, 08/06/2005 to Wed, 15/06/2005
2003
Study of radical defects in crystalline lattices from first principles molecular dynamics simulations , , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels (Belgium) , Sun, 07/09/2003 to Fri, 12/09/2003
2002
Review and recent advances in electron magnetic resonance on saccharides , , 10th Meeting of the Benelux EPR Society , Brussels (Belgium) , Wed, 15/05/2002
2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany , Mon, 13/07/2015 to Fri, 17/07/2015
2013
Vibrational fingerprint of spectroscopic properties , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Vibrational Fingerprint of Spectroscopic Properties , , TD-DFT , Nantes , Tue, 23/04/2013 to Fri, 26/04/2013
2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study , , DFTM2012 , Gent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
The pH-sensitive properties of azo dyes in aqueous environment , , QCB10 , Brussel , Fri, 10/02/2012
The pH-sensitive properties of azo dyes in aqueous environment , , Molsim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012
2011
Peptide Deamidation: Effect of Neighboring Residues , , Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa) , Konstanz, Germany , Wed, 28/09/2011 to Sat, 01/10/2011
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study , , 5th symposium on Theoretical Biophysics (TheoBio 2011) , Madeira, Portugal , Wed, 08/06/2011 to Sun, 12/06/2011
Study of structure-function relationships in interleukin 34, a novel cytokine , , 2nd Belgian Biophysical Society Young Scientist Day , Ghent Belgium , Tue, 31/05/2011
2010
LC-MS characterization and cell-binding properties of chelate modified somatropin , , International Symposium on Drug Analysis , Antwerp, Belgium , Tue, 21/09/2010 to Fri, 24/09/2010
The metabolisation of different iodinated peptide species , , 31st European Peptide Symposium , Copenhagen, Denmark , Sun, 05/09/2010 to Thu, 09/09/2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT , , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
HPLC-MS characterisation of chelate modified somatropin , , 10th Flemish youth conference of chemistry , Blankenberge, Belgium , Mon, 01/03/2010 to Tue, 02/03/2010
Which role do excited states play in radiation damage to organic solid-state compounds? , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2009
Ab-initio study of Cr(CN)6 centers in NaCl crystals , , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals , , European conference on the spectroscopy of biological molecules , Palermo, Italy , Fri, 28/08/2009 to Wed, 02/09/2009
2008
Combined Electron Magnetic Resonance and Density Functional Theory Study of intermediate radicals in X-irradiated beta-D-Fructose single crystals , , Euromar 2008, Magnetic Resonance Conference , St.Petersburg, Russia , Sun, 06/07/2008 to Fri, 11/07/2008
Elucidation of radiation induced processes in alanine using DFT calculations , , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Radicals induced in sucrose single crystals by X-irradiation: unravelling radical formation mechanisms using EMR experiments and DFT calculations , , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Schonland ambiguity in the determination of A tensors from angular dependence of ENDOR spectra: application to the stable T1 radical in sucrose single crystals , , Benelux EPR 2008 , Leuven (Heverlee), Belgium , Fri, 16/05/2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach , , QCB8 , Hasselt, Belgium , Fri, 08/02/2008
2007
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
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
How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical , , Progress in ab initio modelling of biomolecules: towards computational spectroscopy , Rome, Italy , Mon, 02/04/2007 to Wed, 04/04/2007
Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , , Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , Oxford, UK , Sun, 25/03/2007 to Thu, 29/03/2007
2005
Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Ab initio investigation of chalcogen doped alkali halides , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , , Molecular Quantum Mechanics conference : The No Nonsense Path to Progress , Cambridge, UK , Sat, 24/07/2004 to Thu, 29/07/2004
2006
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , , Quantum Chemistry in Belgium VII , Mons, Belgium , Fri, 27/01/2006
FWO projects
FWO Callens (3G007008) / / Financierende instantie: FWO / Data: 01/01/2008 to 31/12/2011 / Bedrag: €384.984,00 / Titel: Molecular modeling of paramagnetic radiation-induced defects in solids. /
Postscript First
This is a debugging block
Postscript Second
This is a debugging block
Postscript Third
This is a debugging block
Preface First
This is a debugging block
Preface Second
This is a debugging block
Preface Third
This is a debugging block