Ewald Pauwels

Publications

A1 publications

Published

2016

[A1 Publication] Reconstructing the TIR side of the myddosome: a paradigm for TIR-TIR interactions

Authors

Vyncke L.; Bovijn C.; Pauwels E.; Van Acker T.; Ruyssinck E.; Burg E.; Tavernier J.; Peelman F.

Structure 2016.

http://dx.doi.org/10.1016/j.str.2015.12.018

2014

[A1 Publication] Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

Authors

Aalbergsjø S. G.; Pauwels E.; Van Yperen-De Deyne A.; Van Speybroeck V.; Sagstuen E.

Physical Chemistry Chemical Physics 2014. 16(32): 17196 - 17205. IF: 4.493 6/34 [Q1]

http://dx.doi.org/10.1039/C4CP02179G

[A1 Publication] Analytical characterization of NOTA-modified somatropins

Authors

Bracke N.; Wynendaele E.; D'Hondt M.; Haselberg R.; Pauwels E.; Van de Wiele C.; De Spiegeleer B.

Journal of Pharmaceutical and Biomedical Analysis 2014.

http://dx.doi.org/10.1016/j.jpba.2014.03.014

[A1 Publication] Structural basis of the proinflammatory signaling complex mediated by TSLP

Authors

Verstraete K.; van Schie L.; Vyncke L.; Bloch Y.; Tavernier J.; Pauwels E.; Peelman F.; Savvides S. N.; Bronselaer A.

Nature Structural & Molecular Biology 2014. 21(2014): 375 - 382.

http://dx.doi.org/10.1038/nsmb.2794

[A1 Publication] Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Pauwels E.; Ghysels A.; De Clerck K.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Journal of Chemical Physics 2014. 140(13): 134105. IF: 2.952 8/34 [Q1]

http://dx.doi.org/10.1063/1.4869937

[A1 Publication] Solved? The reductive radiation chemistry of alanine

Authors

Pauwels E.; De Cooman H.; Waroquier M.; Hole E.; Sagstuen E.

Physical Chemistry Chemical Physics 2014. 16(6): 2475-2482.

http://dx.doi.org/10.1039/c3cp54441a

2013

[A1 Publication] Human IL-34 and CSF-1 Establish Structurally Similar Extracellular Assemblies with Their Common Hematopoietic Receptor

Authors

Felix J.; Elegheert J.; Gutsche I.; Shkumatov A.; Wen Y.; Bracke N.; Pannecoucke E.; Vandenberghe I.; Devreese B.; Svergun D. I.; Pauwels E.; Vergauwen B.; Savvides S. N.

Structure 2013. 21(4): 528-539.

http://dx.doi.org/10.1016/j.str.2013.01.018

[A1 Publication] Structural specificity of alkoxy radical formation in crystalline carbohydrates

Authors

Aalbergsjø S. G.; Pauwels E.; De Cooman H.; Hole E. O.; Sagstuen E.

Physical Chemistry Chemical Physics 2013. 15(24): 9615-9619.

http://dx.doi.org/10.1039/c3cp50789k

[A1 Publication] Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA

Authors

Pauwels E.; Claeys D. D.; Martins J.; Waroquier M.; Bifulco G.; Van Speybroeck V.; Madder A.

RSC Advances 2013. 3(12): 3925 - 3938.

http://dx.doi.org/10.1039/C3RA22408B

2012

[A1 Publication] Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

Chemistry-A European Journal 2012. 18(26): 8120 - 8129. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201103633

[A1 Publication] Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems

Authors

Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Physical Chemistry Chemical Physics 2012. 14(30): 10690 - 10704. IF: 2.9 116/185 [Q3]

http://dx.doi.org/10.1039/C2CP41086A

[A1 Publication] Assessment of atomic charge models for gas-phase computations on polypeptides

Authors

Verstraelen T.; Pauwels E.; De Proft F.; Van Speybroeck V.; Geerlings P.; Waroquier M.

Journal of Chemical Theory and Computation 2012. 8(2): 661 - 676. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200512e

[A1 Publication] In vitro metabolic stability of iodinated obestatin peptides

Authors

De Spiegeleer B.; Van Dorpe S.; Vergote V.; Wynendaele E.; Pauwels E.; Van de Wiele C.; Garcıa-Ramos J. E.; Solis-Sainz J. C.

Peptides 2012. 33(2): 272-278.

http://dx.doi.org/10.1016/j.peptides.2012.12.010

2011

[A1 Publication] Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical

Authors

Pauwels E.; Asher J.; Kaupp M.; Waroquier M.

Physical Chemistry Chemical Physics 2011. 13(41): 18638-18646.

http://dx.doi.org/10.1039/C1CP21452G

[A1 Publication] 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

Authors

Sakhabutdinova N.; Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Vrielinck H.; Callens F.; Waroquier M.

Journal of Physical Chemistry A 2011. 115(9): 1721 - 1733.

http://dx.doi.org/10.1021/jp109517g

2010

[A1 Publication] Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study

Authors

Pauwels E.; Declerck R.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2010. 114(49): 16655 - 16665.

http://dx.doi.org/10.1021/jp109763t

[A1 Publication] 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

Authors

Budesinsky M.; Cisarova I.; Podlaha J.; Borremans F.; Martins J. C.; Waroquier M.; Pauwels E.

Acta Crystallographica Section B Structural Science 2010.

http://dx.doi.org/10.1107/S0108768110040243

[A1 Publication] Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm

Authors

Claeys D. D.; Verstraelen T.; Pauwels E.; Stevens C. V.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry A 2010. 114(25): 6879 - 6887.

http://dx.doi.org/10.1021/jp1022778

[A1 Publication] Comparative study of various normal mode analysis techniques based on partial Hessians

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Catak S.; Brooks B. R.; Van Neck D.; Waroquier M.

Journal of Computational Chemistry 2010. 31(5): 994 - 1007. IF: 4.8 74/239 [Q2]

http://dx.doi.org/10.1002/jcc.21386

[A1 Publication] On the identity of the radiation-induced stable alanine radical

Authors

Pauwels E.; De Cooman H.; Waroquier M.; Hole E. O.; Sagstuen E.

Physical Chemistry Chemical Physics 2010.

http://dx.doi.org/10.1039/C004380J

[A1 Publication] Oxidation and Reduction Products of X Irradiation at 10 K in Sucrose Single Crystals: Radical Identification by EPR, ENDOR, and DFT

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

Journal of Physical Chemistry B 2010. 114(1): 666 - 674.

http://dx.doi.org/10.1021/jp909247z

[A1 Publication] Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals

Authors

Tarpan M. A.; Pauwels E.; Vrielinck H.; Waroquier M.; Callens F.

Journal of Physical Chemistry A 2010. 114(47): 12417 - 12426.

http://dx.doi.org/10.1021/jp107777v

2009

[A1 Publication] Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Van Neck D.; Brooks B. R.; Waroquier M.

Journal of Chemical Theory and Computation 2009. 5(5): 1203 - 1215. IF: 4.804 2/33 [Q1]

http://dx.doi.org/10.1021/ct800489r

[A1 Publication] ENDOR and HYSCORE analysis and DFT-assisted identification of the third major stable radical in sucrose single crystals X-irradiated at room temperature

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Van Doorslaer S.; Callens F.; Waroquier M.

Physical Chemistry Chemical Physics 2009. 11(7): 1105-1114.

http://dx.doi.org/10.1039/B816641B

2008

[A1 Publication] 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

Authors

De Cooman H.; Vanhaelewyn G.; Pauwels E.; Sagstuen E.; Waroquier M.

Journal of Physical Chemistry B 2008. 112(47): 15045-15053.

http://dx.doi.org/10.1021/jp804290e

[A1 Publication] Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms

Authors

Pauwels E.; De Cooman H.; Vanhaelewyn G.; Sagstuen E.; Callens F.; Waroquier M.

Journal of Physical Chemistry B 2008. 112(47): 15054-15063.

http://dx.doi.org/10.1021/jp804287c

[A1 Publication] Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments

Authors

Pauwels E.; Verstraelen T.; De Cooman H.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2008. 112(25): 7618 - 7630.

http://dx.doi.org/10.1021/jp711997y

[A1 Publication] Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Callens F.; Waroquier M.

Journal of Physical Chemistry A 2008. 112(24): 7298-7307.

http://dx.doi.org/10.1021/jp712004g

[A1 Publication] Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals

Authors

Tarpan M. A.; Sagstuen E.; Pauwels E.; Vrielinck H.; Waroquier M.; Callens F.

Journal of Physical Chemistry A 2008. 112(17): 3898-3905.

http://dx.doi.org/10.1021/jp7119284

[A1 Publication] Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles

Authors

Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2008. 112(5): 1508 - 1514.

http://dx.doi.org/10.1021/jp076571w

[A1 Publication] Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations

Authors

Pauwels E.; Declerck R.; Van Speybroeck V.; Waroquier M.

Radiation Research 2008. 169(1): 8 - 18.

http://dx.doi.org/10.1667/RR1039.1

[A1 Publication] Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study

Authors

Pauwels E.; Verstraelen T.; Waroquier M.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2008. 69(5): 1388-1394.

http://dx.doi.org/10.1016/j.saa.2007.09.034

[A1 Publication] Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Dimitrova A.; Yordanov N. D.; Sagstuen E.; Waroquier M.; Callens F.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2008. 69(5): 1372-1383.

http://dx.doi.org/10.1016/j.saa.2007.09.033

2006

[A1 Publication] First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment

Authors

Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Physical Review B 2006. 74(24): 245103.

http://dx.doi.org/10.1103/PhysRevB.74.245103

[A1 Publication] Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry A 2006. 110(20): 6504 - 6513.

http://dx.doi.org/10.1021/jp060209k

[A1 Publication] X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models

Authors

Stevens F.; Vrielinck H.; Van Speybroeck V.; Pauwels E.; Callens F.; Waroquier M.

Journal of Physical Chemistry B 2006. 110(16): 8204 - 8212.

http://dx.doi.org/10.1021/jp057008l

[A1 Publication] X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models

Authors

Van Speybroeck V.; Stevens F.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

Journal of Physical Chemistry B 2006. 110(16): 8213 - 8218.

http://dx.doi.org/10.1021/jp057010c

[A1 Publication] Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2006. 63(4): 795 - 801.

http://dx.doi.org/10.1016/j.saa.2005.10.027

[A1 Publication] Q-Band EPR and ENDOR of Low Temperature X-Irradiated β-d-Fructose Single Crystals

Authors

Vanhaelewyn G.; Pauwels E.; Callens F.; Waroquier M.; Sagstuen E.; Matthys P.

Journal of Physical Chemistry A 2006. 110(6): 2147 - 2156.

http://dx.doi.org/

2005

[A1 Publication] Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols

Authors

Vansteenkiste P.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry A 2005. 109(42): 9617 - 9626.

http://dx.doi.org/10.1021/jp051910b

[A1 Publication] How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?

Authors

Vansteenkiste P.; Van Speybroeck V.; Pauwels E.; Waroquier M.

Chemical Physics 2005. 314(1-3): 109 - 117.

http://dx.doi.org/10.1016/j.chemphys.2005.01.029

[A1 Publication] Ab initio EPR study of S and Se defects in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

International Journal of Quantum Chemistry 2005. 102(4): 409 - 414.

http://dx.doi.org/10.1002/qua.20389

[A1 Publication] Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations

Authors

Van Speybroeck V.; Pauwels E.; Stevens F.; Callens F.; Waroquier M.

International Journal of Quantum Chemistry 2005. 101(6): 761 - 769.

http://dx.doi.org/10.1002/qua.20335

[A1 Publication] Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides

Authors

Stevens F.; Van Speybroeck V.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

Physical Chemistry Chemical Physics 2005. 7(2): 240 - 249.

http://dx.doi.org/10.1039/B412408A

2004

[A1 Publication] Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry A 2004. 108(51): 11321 - 11332.

http://dx.doi.org/10.1021/jp049251a

[A1 Publication] Density functional theory as a tool for the structure determination of radiation-induced bioradicals

Authors

De Proft F.; Pauwels E.; Lahorte P.; Van Speybroeck V.; Waroquier M.; Geerlings P.

Magnetic Resonance in Chemistry 2004. 42(SI): 3 - 19.

http://dx.doi.org/10.1002/mrc.1444

[A1 Publication] DFT-EPR study of radiation-induced radicals in α-D-glucose

Authors

Pauwels E.; Van Speybroeck V.; Callens F.; Waroquier M.

International Journal of Quantum Chemistry 2004. 99(2): 102 - 108.

http://dx.doi.org/10.1002/qua.20131

[A1 Publication] Article Experimental and Theoretical Electron Magnetic Resonance Study on Radiation-Induced Radicals in α-l-Sorbose Single Crystals

Authors

Vanhaelewyn G.; Jansen B.; Pauwels E.; Sagstuen E.; Waroquier M.; Callens F.

Journal of Physical Chemistry A 2004. 108(16): 3308-3314.

http://dx.doi.org/10.1021/jp037886o

2003

[A1 Publication] Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Waroquier M.

Physical Review B 2003. 67(10): 104429.

http://dx.doi.org/10.1103/PhysRevB.67.104429

[A1 Publication] Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

International Journal of Quantum Chemistry 2003. 91(3): 511 - 516.

http://dx.doi.org/10.1002/qua.10409

Other publications

Books [B1/B2/B3]

Book chapter

[Book chapter] Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond

Pauwels E.

In Applications of EPR in Radiation Research, Springer, 2014. 667 - 702. ISBN/ISSN: 978-3-319-09215-7

Dissertations [MSc and PhD]

PhD thesis

2004

[PhD Thesis] First-principles study of radiation-induced radicals in solid-state amino-acids and sugars : confrontation of density-functional calculations with experimental results

Authors

Pauwels E.

Supervisor(s):

prof. dr. Michel Waroquier

Doctor of Science: Chemistry, 19/05/2004.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2010

[Invited talk] Calculating EPR properties: accounting for molecular environment and temperature in DFT

Authors

Pauwels E.

Invited stay at Theoretical and Computational Chemistry Group of Prof. Dr. Martin Kaupp, Berlin, DE, 06/12/2010 - 08/12/2010

[Invited talk] Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT

Authors

De Cooman H.; Tarpan M. A.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

The 11th International Workshop on Radiation Damage to DNA, Atlanta, US, 15/05/2010 - 19/05/2010

2009

[Invited talk] Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS), Sofia-Boyana, BG, 11/06/2009 - 18/06/2009

2005

[Invited talk] Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

Invited stay in the group of Prof. G. Grampp, ESR and Photochemistry group, Technische Universität Graz, Graz, AT, 13/12/2005 - 14/12/2005

Talks

2015

[Talk] The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Pauwels E.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

IAP, joint WP1/PL1 meeting, Mons, BE, 05/02/2015

2014

[Talk] Radiation induced damage in biomolecules. An ab initio molecular dynamics study on crystalline α-L-rhamnose

Authors

Aalbergsjø S. G.; Pauwels E.; Van Yperen-De Deyne A.; Van Speybroeck V.; Sagstuen E.

FemEx-Oslo conference, Oslo, NO, 13/06/2014 - 16/06/2014

[Talk] A method for investigating radiation damage

Authors

Aalbergsjø S. G.; Pauwels E.; Van Yperen-De Deyne A.; Van Speybroeck V.; Sagstuen E.

Semi-Annual Norwegian Biophysics meeting, Oslo, NO, 06/03/2014 - 07/03/2014

2012

[Talk] An REMD and QM/MM study into the sequence effect on asparagine deamidation

Authors

Pauwels E.; Moors S. L.; Felix J.; Savvides S. N.; Waroquier M.; Van Speybroeck V.; Catak S.

Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches, Lugano, CH, 13/06/2012 - 15/06/2012

[Talk] Effect of the (n +1) residue on peptide deamidation

Authors

Catak S.; Felix J.; Van Speybroeck V.; Waroquier M.; Pauwels E.

ACS Spring 2012 National Meeting & Exposition, San Diego, US, 25/03/2012 - 29/03/2012

[Talk] Seeing the molecules - using DFT calculations and periodic boundary conditions

Authors

Aalbergsjø S. G.; Pauwels E.; Hole E. O.; Sagstuen E.

Kongsvold Biophysics Meeting 2012, Kongsvold, NO, 15/03/2012 - 17/03/2012

2011

[Talk] Classification of quorum-sensing peptides

Authors

Wynendaele E.; Pauwels E.; Van de Wiele C.; Bronselaer A.; De Tre G.; De Spiegeleer B.

15de forum der Farmaceutische Wetenschappen, Spa, BE, 12/05/2011 - 13/05/2011

[Talk] Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme

Authors

Pauwels E.; Elegheert J.; Waroquier M.; Savvides S. N.

2nd Belgian Biophysical Society Young Scientist Day, Ghent, BE, 31/05/2011

[Talk] Molecular modeling: Protein folding, dynamics and reactions at the atomic scale

Authors

Pauwels E.

Seminar at Department for Molecular Biomedical Research, Ghent, BE, 14/04/2011

2010

[Talk] DFT and TDDFT studies of deprotonation from oxygen in rhamnose cations

Authors

Aalbergsjø S. G.; De Cooman H.; Sagstuen E.; Pauwels E.

Quantum Chemistry beyond the Arctic Circle, Sommarøy-Tromsø, NO, 23/06/2010 - 26/06/2010

2009

[Talk] Elucidation of radiation-induced processes using DFT calculations

Authors

Pauwels E.; Sagstuen E.; Hole E. O.; Waroquier M.

RRS: 55th Annual Meeting of the Radiation Research Society, Savannah, US, 03/10/2009 - 07/10/2009

[Talk] DFT calculations of EPR properties: modelling the effect of environment and temperature

Authors

Pauwels E.

7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15, Antwerp, BE, 06/09/2009 - 11/09/2009

[Talk] Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study

Authors

De Cooman H.; Vrielinck H.; Pauwels E.; Sagstuen E.; Waroquier M.; Callens F.

7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15, Antwerp, BE, 06/09/2009 - 11/09/2009

[Talk] Elucidation of radiation-induced processes using DFT calculations

Authors

Pauwels E.; Sagstuen E.; Hole E. O.; Waroquier M.

11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS), Sofia-Boyana, BG, 11/06/2009 - 18/06/2009

[Talk] 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)

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

ERR 2008 congres (The 36th annual meeting of the European Radiation Research), Tours, FR, 01/09/2008 - 04/09/2008

2008

[Talk] Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

Symposium DFT in Chile and Flanders, Brussels, BE, 28/11/2008

2007

[Talk] Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study

Authors

De Cooman H.; Dimitrova A.; Pauwels E.; Vrielinck H.; Sagstuen E.; Yordanov N. D.; Waroquier M.; Callens F.

10th International Workshop on Electron Magnetic Resonance Of Disordered Systems, Sofia, BG, 07/06/2007 - 14/06/2007

[Talk] Radiation chemistry on a molecular level: DFT modeling of radical formation in sugars

Authors

Pauwels E.

10th International Workshop on Electron Magnetic Resonance Of Disordered Systems, Sofia, BG, 07/06/2007 - 14/06/2007

2006

[Talk] Identifying radiation-induced radicals in sugars based on ab-initio calculations

Authors

Pauwels E.; Vanhaelewyn G.; Waroquier M.

IXth International Workshop on Radiation Damage to DNA, Tekirova, TR, 13/05/2006 - 17/05/2006

2005

[Talk] Identification of radiation-induced radicals in crystalline sugars: confronting ab-initio calculations with magnetic resonance experiment

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

9th International workshop on Electron Magnetic Resonance of Disordered Systems (EMARDIS), Sofia, BG, 08/06/2005 - 15/06/2005

2003

[Talk] Study of radical defects in crystalline lattices from first principles molecular dynamics simulations

Authors

Van Speybroeck V.; Pauwels E.; Stevens F.; Waroquier M.

DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics", Brussels, BE, 07/09/2003 - 12/09/2003

2002

[Talk] Review and recent advances in electron magnetic resonance on saccharides

Authors

Vanhaelewyn G.; Pauwels E.; Waroquier M.; Callens F.

10th Meeting of the Benelux EPR Society, Brussels, BE, 15/05/2002

Posters

2015

[Poster] The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Pauwels E.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Next generation quantum based molecular dy-namics: challenges and perspectives, Bremen, DE, 13/07/2015 - 17/07/2015

2013

[Poster] Vibrational Fingerprint of Spectroscopic Properties

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Hemelsoet K.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Vibrational Fingerprint of Spectroscopic Properties

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Hemelsoet K.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Time Dependent - Density Functional Theory conference 2013, Nantes, FR, 23/04/2013 - 26/04/2013

2012

[Poster] Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach

Authors

Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Waroquier M.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] The pH-sensitive properties of azo dyes in aqueous environment

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

QCB10, Brussels, BE, 10/02/2012

[Poster] The pH-sensitive properties of azo dyes in aqueous environment

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

MolSim 2012, Amsterdam, NL, 09/01/2012 - 20/01/2012

2011

[Poster] Peptide Deamidation: Effect of Neighboring Residues

Authors

Catak S.; Felix J.; Savvides S. N.; Van Speybroeck V.; Waroquier M.; Pauwels E.

Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa2011), Konstanz, DE, 28/09/2011 - 01/10/2011

[Poster] Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

5th symposium on Theoretical Biophysics (TheoBio 2011), Madeira, PT, 08/06/2011 - 12/06/2011

[Poster] Study of structure-function relationships in interleukin 34, a novel cytokine

Authors

Felix J.; Elegheert J.; Bracke N.; Shkumatov A.; Pauwels E.; Savvides S. N.

2nd Belgian Biophysical Society Young Scientist Day, Ghent, BE, 31/05/2011

2010

[Poster] LC-MS characterization and cell-binding properties of chelate modified somatropin

Authors

Wynendaele E.; Mertens K.; Pauwels E.; Van de Wiele C.; De Spiegeleer B.

9th International Symposium on Drug Analysis (2010), Antwerp, BE, 21/09/2010 - 24/09/2010

[Poster] The metabolisation of different iodinated peptide species

Authors

De Spiegeleer B.; Van Dorpe S.; Pauwels E.

31st European Peptide Symposium (2010), Copenhagen, DK, 05/09/2010 - 09/09/2010

[Poster] Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

[Poster] Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT

Authors

De Cooman H.; Tarpan M. A.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

The 11th International Workshop on Radiation Damage to DNA, Atlanta, US, 15/05/2010 - 19/05/2010

[Poster] HPLC-MS characterisation of chelate modified somatropin

Authors

Wynendaele E.; Pauwels E.; Van Dorpe S.; Vergote V.; Van de Wiele C.; De Spiegeleer B.

Flemish youth conference of chemistry (2010), Blankenberge, BE, 01/03/2010 - 02/03/2010

[Poster] Which role do excited states play in radiation damage to organic solid-state compounds?

Authors

De Cooman H.; Aalbergsjø S. G.; Pauwels E.; Sagstuen E.; Hole E. O.; Callens F.; Waroquier M.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

2009

[Poster] DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices

Authors

Sakhabutdinova N.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

Comp.Chemistry Summer School 2009, Essen, DE, 22/09/2009 - 25/09/2009

[Poster] Ab-initio study of Cr(CN)6 centers in NaCl crystals

Authors

Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Comp.Chemistry Summer School 2009, Essen, DE, 22/09/2009 - 25/09/2009

[Poster] DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices

Authors

Sakhabutdinova N.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.

7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15, Antwerp, BE, 06/09/2009 - 11/09/2009

[Poster] Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Callens F.; Waroquier M.

13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2009), Lyon, FR, 31/08/2009 - 04/09/2009

[Poster] QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins

Authors

Catak S.; De Sterck B.; Pauwels E.; Monard G.; Ruiz-López M.F.; Aviyente V.; Waroquier M.; Van Speybroeck V.

13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2009), Lyon, FR, 31/08/2009 - 04/09/2009

[Poster] Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals

Authors

Tarpan M. A.; De Cooman H.; Vrielinck H.; Pauwels E.; Waroquier M.; Sagstuen E.; Callens F.

The European Conference on the Spectroscopy of Biological Molecules (ECSBM XIII) (2009), Palermo, IT, 28/08/2009 - 02/09/2009

2008

[Poster] Radicals induced in sucrose single crystals by X-irradiation: unravelling radical formation mechanisms using EMR experiments and DFT calculations

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

RADIATION CHEMISTRY CONFERENCE 2008, Waterville Valley, US, 06/07/2008 - 11/07/2008

[Poster] Combined Electron Magnetic Resonance and Density Functional Theory Study of intermediate radicals in X-irradiated beta-D-Fructose single crystals

Authors

Tarpan M. A.; Vrielinck H.; Pauwels E.; Waroquier M.; Callens F.

Euromar 2008, Magnetic Resonance Conference, St.Petersburg, RU, 06/07/2008 - 11/07/2008

[Poster] Elucidation of radiation induced processes in alanine using DFT calculations

Authors

Pauwels E.; Sagstuen E.; Hole E. O.; Waroquier M.

RADIATION CHEMISTRY CONFERENCE 2008, Waterville Valley, US, 06/07/2008 - 11/07/2008

[Poster] Schonland ambiguity in the determination of A tensors from angular dependence of ENDOR spectra: application to the stable T1 radical in sucrose single crystals

Authors

De Cooman H.; Vrielinck H.; Pauwels E.; Waroquier M.; Van Doorslaer S.; Callens F.

16th Meeting of the Benelux EPR 2008, Leuven, BE, 16/05/2008

[Poster] Temperature study of a glycine radical in the solid state adopting a DFT periodic approach

Authors

Pauwels E.; Verstraelen T.; De Cooman H.; Van Speybroeck V.; Waroquier M.

QCB8, Hasselt, BE, 08/02/2008

2007

[Poster] First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method

Authors

Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.; Weber V.; Hutter J.; Iannuzzi M.

DFT2007, Amsterdam, NL, 26/08/2007 - 30/08/2007

[Poster] Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical

Authors

Pauwels E.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

DFT2007, Amsterdam, NL, 26/08/2007 - 30/08/2007

[Poster] How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Waroquier M.; Callens F.

FirW PhD symposium 2007, Ghent, BE, 05/12/2007

[Poster] Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical

Authors

Pauwels E.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

Progress in ab initio modelling of biomolecules: towards computational spectroscopy 2007, Rome, IT, 02/04/2007 - 04/04/2007

[Poster] Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals

Authors

Tarpan M. A.; De Cooman H.; Vrielinck H.; Pauwels E.; Callens F.; Waroquier M.

ESR-2007, Oxford, GB, 25/03/2007 - 29/03/2007

2006

[Poster] Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

Quantum Chemistry in Belgium VII, Mons, BE, 27/01/2006

2005

[Poster] Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

[Poster] Ab initio investigation of chalcogen doped alkali halides

Authors

Stevens F.; Vrielinck H.; Van Speybroeck V.; Pauwels E.; Callens F.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

2004

[Poster] Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Molecular Quantum Mechanics conference 2004: The No Nonsense Path to Progress, Cambridge, GB, 24/07/2004 - 29/07/2004

[Poster] Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants

Authors

Pauwels E.; Van Speybroeck V.; Lahorte P.; Waroquier M.

[Poster] Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants

Authors

Pauwels E.; Van Speybroeck V.; Lahorte P.; Waroquier M.

[Poster] DFT calculation of EPR parameters of S2-, Se2- and SSe- defects in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Waroquier M.

[Poster] Ab-initio investigation of chalcogen defects doped in alkali halide lattices

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

[Poster] Probing the structure of similar radicals in glucose, fructose and sorbose

Authors

Pauwels E.; Van Speybroeck V.; Callens F.; Waroquier M.

[Poster] Ab initio investigation of chalcogen defects doped in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

[Poster] Ab-initio investigation of chalcogen defects doped in alkali halides

Authors

Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Ewald Pauwels

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2016

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2004

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