Dr. Ewald Pauwels

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

Research interests 

Click here for Ewalds current UGent contact info

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

Solved? The reductive radiation chemistry of alanine

An intro to Molecular Modeling

A1 publications

2014

Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , Physial Chemistry Chemical Physics , 16 (32), 17196-17205 , 2014 , IF: 3.829 , 6/34 [Q1]
Analytical characterization of NOTA-modified somatropins , N. Bracke, E. Wynendaele, M. D'Hondt, R. Haselberg, G.W. Somsen, E. Pauwels, C. Van de Wiele, B. De Spiegeleer , Journal of Pharmaceutical and Biomedical Analysis , 96, 1–9 , 2014 , IF: 2.947 , 19/75 [Q2]
Structural basis of the proinflammatory signaling complex mediated by TSLP , K. Verstraete, L. van Schie, L. Vyncke, Y. Bloch, J. Tavernier, E. Pauwels, F. Peelman, S.N. Savvides, A. Bronselaer , Nature Structural & Molecular Biology , 21 (2014), 375–382 , 2014 , IF: 11.902 , 11/290 [Q1]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 3.164 , 8/34 [Q1]
Solved? The reductive radiation chemistry of alanine , E. Pauwels, H. De Cooman, M. Waroquier, E. Hole, E. Sagstuen , Physial Chemistry Chemical Physics , 16(6), 2475-2482 , 2014 , IF: 3.829 , 6/34 [Q1]

2013

Human IL-34 and CSF-1 Establish Structurally Similar Extracellular Assemblies with Their Common Hematopoietic Receptor , J. Felix, J. Elegheert, I. Gutsche, A. Shkumatov, Y. Wen, N. Bracke, E. Pannecoucke, I. Vandenberghe, B. Devreese, D.I. Svergun, E. Pauwels, B. Vergauwen, S.N. Savvides , Structure , 21 (4), 528-539 , 2013 , IF: 5.994 , 8/72 [Q1]
Structural specificity of alkoxy radical formation in crystalline carbohydrates , S.G. Aalbergsjø, E. Pauwels, H. De Cooman, E.O. Hole, E. Sagstuen , Physical Chemistry Chemical Physics (PCCP) , 15(24), 9615-9619 , 2013 , IF: 3.829 , 6/34 [Q1]
Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA , E. Pauwels, D.D. Claeys, J. Martins, M. Waroquier, G. Bifulco, V. Van Speybroeck, A. Madder , RSC Advances , 2013 (3), 3925-3938 , 2013 , IF: 2.562 , 46/152 [Q2]

2012

Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Chemistry - A European Journal , 18 (26), 8120-8129 , 2012 , IF: 5.831 , 21/152 [Q1]
Accurate spin-orbit and spin-other-orbit contributions to he g-tensor for transition metal containing systems , A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 14 (30), 10690 - 10704 , 2012 , IF: 3.829 , 6/34 [Q1]
In vitro metabolic stability of iodinated obestatin peptides , B. De Spiegeleer, S. Van Dorpe, V. Vergote, E. Wynendaele, E. Pauwels, C. Van de Wiele, J.E. Garcıa-Ramos, J.C. Solis-Sainz , Peptides , 33 (2), 272-278 , 2012 , IF: 2.522 , 110/206 [Q2]
Assessment of atomic charge models for gas-phase computations on polypeptides , T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier , 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 , E. Pauwels, J. Asher, M. Kaupp, M. Waroquier , 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 , N. Sakhabutdinova, A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, H. Vrielinck, F. Callens, M. Waroquier , 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 , E. Pauwels, H. De Cooman, M. Waroquier, E.O. Hole, E. Sagstuen , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 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 , M.A. Tarpan, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens , 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 , D.D. Claeys, T. Verstraelen, E. Pauwels, C.V. Stevens, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry A , 114 (25), 6879–6887 , 2010 , IF: 2.732 , 9/33 [Q2]
Comparative study of various normal mode analysis techniques based on partial Hessians , A. Ghysels, V. Van Speybroeck, E. Pauwels, S. Catak, B.R. Brooks, D. Van Neck, M. Waroquier , 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 , M. Budesinsky, I. Cisarova, J. Podlaha, F. Borremans, J.C. Martins, M. Waroquier, E. Pauwels , 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 , E. Pauwels, R. Declerck, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]

2009

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , A. Ghysels, V. Van Speybroeck, E. Pauwels, D. Van Neck, B.R. Brooks, M. Waroquier , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, S. Van Doorslaer, F. Callens, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 11 (7), 1105-1114 , 2009 , IF: 4.116

2008

Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study , H. De Cooman, E. Pauwels, H. Vrielinck, A. Dimitrova, N.D. Yordanov, E. Sagstuen, M. Waroquier, F. Callens , 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 , E. Pauwels, R. Declerck, V. Van Speybroeck, M. Waroquier , 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 , H. De Cooman, G. Vanhaelewyn, E. Pauwels, E. Sagstuen, M. Waroquier , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, F. Callens, M. Waroquier , 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 , E. Pauwels, T. Verstraelen, M. Waroquier , 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 , M.A. Tarpan, E. Sagstuen, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens , 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 , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , E. Pauwels, H. De Cooman, G. Vanhaelewyn, E. Sagstuen, F. Callens, M. Waroquier , 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 , E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 112 (25), 7618-7630 , 2008 , IF: 4.189 , [Q1]

2006

X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , 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 , V. Van Speybroeck, F. Stevens, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , G. Vanhaelewyn, E. Pauwels, F. Callens, M. Waroquier, E. Sagstuen, P. Matthys , 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 , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier , Physical Review B , 74 (24), 245103 , 2006 , IF: 3.107

2005

How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? , P. Vansteenkiste, V. Van Speybroeck, E. Pauwels, M. Waroquier , Chemical Physics , 314 (1-3), 109-117 , 2005 , IF: 1.934
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations , V. Van Speybroeck, E. Pauwels, F. Stevens, F. Callens, M. Waroquier , 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 , P. Vansteenkiste, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , F. Stevens, V. Van Speybroeck, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 108 (51), 11321-11332 , 2004 , IF: 2.639
DFT-EPR study of radiation-induced radicals in α-D-glucose , E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier , 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 , F. De Proft, E. Pauwels, P. Lahorte, V. Van Speybroeck, M. Waroquier, P. Geerlings , 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 , G. Vanhaelewyn, B. Jansen, E. Pauwels, E. Sagstuen, M. Waroquier, F. Callens , 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 , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , International Journal of Quantum Chemistry , 91(3), 511-516 , 2003 , IF: 1.171

2002

Density-functional study of S2- defects in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , Physical Review B , 66 (13), 134103 , 2002
Tentative Structures for the Radiation-Induced Radicals in Crystalline β-d-Fructose Using Density Functional Theory , E. Pauwels, P. Lahorte, G. Vanhaelewyn, F. Callens, F. De Proft, P. Geerlings, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , Journal of Physical Chemistry A , 105 (38), 8794–8804 , 2001 , IF: 2.630

A2 publications

P1 publications

Invited talks

2010

Calculating EPR properties: accounting for molecular environment and temperature in DFT , E. Pauwels , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , 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

Talks

2014

Radiation induced damage in biomolecules. An ab initio molecular dynamics study on crystalline α-L-rhamnose , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , FemEx-Oslo conference , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
A method for investigating radiation damage , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , 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 , E. Pauwels, S. Moors, J. Felix, S.N. Savvides, M. Waroquier, V. Van Speybroeck, S. Catak , 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 , S. Catak, J. Felix, V. Van Speybroeck, M. Waroquier, E. Pauwels , 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 , S.G. Aalbergsjø, E. Pauwels, E.O. Hole, E. Sagstuen , 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 , E. Pauwels, J. Elegheert, M. Waroquier, S.N. Savvides , 2nd Belgian Biophysical Society Young Scientist Day , Ghent, Belgium , Tue, 31/05/2011
Classification of quorum-sensing peptides , E. Wynendaele, E. Pauwels, C. Van de Wiele, A. Bronselaer, G. De Tre, B. De Spiegeleer , 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 , E. Pauwels , 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 , S.G. Aalbergsjø, H. De Cooman, E. Sagstuen, E. Pauwels , 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) , H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 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 , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , 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 , H. De Cooman, H. Vrielinck, E. Pauwels, E. Sagstuen, M. Waroquier, F. Callens , 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 , E. Pauwels , 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) , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 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 , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , 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) , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 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 , E. Pauwels , 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 , H. De Cooman, A. Dimitrova, E. Pauwels, H. Vrielinck, E. Sagstuen, N.D. Yordanov, M. Waroquier, F. Callens , 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 , E. Pauwels, G. Vanhaelewyn, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , V. Van Speybroeck, E. Pauwels, F. Stevens, M. Waroquier , 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 , G. Vanhaelewyn, E. Pauwels, M. Waroquier, F. Callens , 10th Meeting of the Benelux EPR Society , Brussels (Belgium) , Wed, 15/05/2002

Posters

2013

Vibrational fingerprint of spectroscopic properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Vibrational Fingerprint of Spectroscopic Properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , 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 , A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , QCB10 , Brussel , Fri, 10/02/2012
The pH-sensitive properties of azo dyes in aqueous environment , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Molsim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012

2011

Peptide Deamidation: Effect of Neighboring Residues , S. Catak, J. Felix, S.N. Savvides, V. Van Speybroeck, M. Waroquier, E. Pauwels , 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 , E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , 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 , J. Felix, J. Elegheert, N. Bracke, A. Shkumatov, E. Pauwels, S.N. Savvides , 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 , E. Wynendaele, K. Mertens, E. Pauwels, C. Van de Wiele, B. De Spiegeleer , International Symposium on Drug Analysis , Antwerp, Belgium , Tue, 21/09/2010 to Fri, 24/09/2010
The metabolisation of different iodinated peptide species , B. De Spiegeleer, S. Van Dorpe, E. Pauwels , 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 , E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , 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 , H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 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 , E. Wynendaele, E. Pauwels, S. Van Dorpe, V. Vergote, C. Van de Wiele, B. De Spiegeleer , 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? , H. De Cooman, S.G. Aalbergsjø, E. Pauwels, E. Sagstuen, E.O. Hole, F. Callens, M. Waroquier , 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 , A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , 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 , N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , 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 , S. Catak, B. De Sterck, E. Pauwels, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, F. Callens, M. Waroquier , 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 , M.A. Tarpan, H. De Cooman, H. Vrielinck, E. Pauwels, M. Waroquier, E. Sagstuen, F. Callens , 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 , M.A. Tarpan, H. Vrielinck, E. Pauwels, M. Waroquier, F. Callens , 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 , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 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 , H. De Cooman, H. Vrielinck, E. Pauwels, M. Waroquier, S. Van Doorslaer, F. Callens , 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 , E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier , QCB8 , Hasselt, Belgium , Fri, 08/02/2008

2007

Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical , E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier , 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 , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, V. Weber, J. Hutter, M. Iannuzzi , 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 , H. De Cooman, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens , 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 , E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier , 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 , M.A. Tarpan, H. De Cooman, H. Vrielinck, E. Pauwels, F. Callens, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium VII , Mons, Belgium , Fri, 27/01/2006

2005

Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments , E. Pauwels, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Ab initio investigation of chalcogen doped alkali halides , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , 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 , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Ab initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier , 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 , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , 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 , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , 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 , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , Spectroscopie en Theorie , Lunteren, The Netherlands , Mon, 29/01/2001 to Tue, 30/01/2001