Research interests
Click here for Ewalds current UGent contact info
- EPR/NMR spectroscopy
- ab-initio determination of spectroscopic parameters
- organic radicals in solids
Dr. Ewald Pauwels
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Scientific coordinator of the UGent High Performance Computing infrastructure +32 (0)9 264 47 16 Technologiepark 903, 9052 Zwijnaarde Office n°027 |
A1 publications
Submitted / In revision / In press
Structural specificity of alkoxy radical formation in crystalline carbohydrates, , Physical Chemistry Chemical Physics (PCCP), Submitted, 2013, IF:3.573, 5/32 [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: 6.347, 8/74 [Q1]
Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA, , RSC Advances, 3, 3925-3938, 2013, new journal
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: 5.925, 18/152 [Q1]
Accurate spin-orbit and spin-other-orbit contributions to he g-tensor for transition metal containing systems, , Physical Chemistry Chemical Physics (PCCP), 14 (30), 10690 - 10704, 2012, IF: 3.573, 5/32 [Q1]
In vitro metabolic stability of iodinated obestatin peptides, , Peptides, 33 (2), 272-278, 2012, IF: 2.434, 177/290 [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: 5.215, 2/32 [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
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]
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]
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]
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]
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
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
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
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
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
2005
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
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
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
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
2003
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
2002
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
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
A2 publications
P1 publications
2010
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
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
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
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
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
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
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
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
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, , 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
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
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
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
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
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
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
2005
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
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
2003
Ab-initio investigation of chalcogen defects doped in alkali halides, , Quantum Chemistry in Belgium: 6th meeting (QCB6), Ghent, Belgium, Fri, 21/11/2003
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 halides, , 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
2002
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
2001
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
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