Click here for Ewalds current UGent contact info

- EPR/NMR spectroscopy
- ab-initio determination of spectroscopic parameters
- organic radicals in solids
- radiation chemistry

Scientific coordinator of the UGent High Performance Computing infrastructure +32 (0)9 264 47 16 Technologiepark 903, 9052 Zwijnaarde Office n°027 |

Click here for Ewalds current UGent contact info

- EPR/NMR spectroscopy
- ab-initio determination of spectroscopic parameters
- organic radicals in solids
- radiation chemistry

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]

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]

Analytical characterization of NOTA-modified somatropins, , *Journal of Pharmaceutical and Biomedical Analysis*, 96, 1–9, **2014**, IF: 2.979, 16/74 [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]

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]

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]

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]

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]

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]

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]

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]

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

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

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**

olecular 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**

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

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**

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

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

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**

Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides, , *Physical Review B*, 67 (10), 104429, **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

Density-functional study of S2- defects in alkali halides, , *Physical Review B*, 66 (13), 134103, **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 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

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

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

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**

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

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

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**

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

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

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

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

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

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

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

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

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

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

Review and recent advances in electron magnetic resonance on saccharides, , 10th Meeting of the Benelux EPR Society, Brussels (Belgium), **Wed, 15/05/2002**

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

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

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

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

The pH-sensitive properties of azo dyes in aqueous environment, , Molsim2012, Amsterdam,

Mon, 09/01/2012 to Fri, 20/01/2012

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**

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**

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

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, , 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

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

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

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**

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

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

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

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**

Ab initio investigation of chalcogen doped alkali halides, , DFT2005, Geneva, Switzerland,

Sun, 11/09/2005 to Thu, 15/09/2005

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 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

Ab-initio investigation of chalcogen defects doped in alkali halides, , Quantum Chemistry in Belgium: 6th meeting (QCB6), Ghent, Belgium, **Fri, 21/11/2003**

Ab initio investigation of chalcogen defects doped in alkali halides, , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics, Brussels, Belgium,

Sun, 07/09/2003 to Fri, 12/09/2003

Probing the structure of similar radicals in glucose, fructose and sorbose, , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics, Brussels, Belgium,

Sun, 07/09/2003 to Fri, 12/09/2003

Ab-initio investigation of chalcogen defects doped in alkali halide lattices, , Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, **Wed, 30/04/2003**

DFT calculation of EPR parameters of S2-, Se2- and SSe- defects in alkali halide lattices, , The Tenth Meeting of the Benelux EPR Society, Brussels, Belgium, **Wed, 15/05/2002**

Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants, , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics, Madrid, Spain,

Mon, 10/09/2001 to Fri, 14/09/2001

Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants, , Spectroscopie en Theorie, Lunteren, The Netherlands,

Mon, 29/01/2001 to Tue, 30/01/2001

(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**