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, Physical Chemistry Chemical Physics (PCCP), 16 (32), 17196-17205, 2014, IF: 4.198, 5/33 [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: 2.829, 21/76 [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: 11.633, 14/291 [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: 3.122, 8/33 [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: 4.198, 5/33 [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: 6.794, 31/291 [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: 4.198, 5/33 [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: 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, 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.L. 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