Dr. ir. Andy Van Yperen-De Deyne

  • Computational Spectroscopy, in particular:
    • UV/Vis and Fluorescence spectroscopy
    • Infrared and Raman spectroscopy
    • Electron Paramagnetic Resonance spectroscopy
  • Molecular Dynamics
  • Time-Dependent Density Functional Theory
  • Transition metals and heavy elements

A1 publications

2016

Ab initio study of the trapping of polonium on noble metals , K. Rijpstra, A. Van Yperen-De Deyne, E. A. Maugeri, J. Neuhausen, M. Waroquier, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 472, 35-42 , 2016 , IF: 2.199 , 2/32 [Q1]
Vibrational fingerprint of the absorption properties of UiO-type MOF materials , A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 , IF: 1.806 , 92/144 [Q3]

2015

Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 , I. Lezcano-Gonzalez, D. Wragg, W. A. Slawinski, K. Hemelsoet, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, A. Beale , Journal of Physical Chemistry C , 119 (43), 24393-24403 , 2015 , IF: 4.509 , 38/271 [Q1]
Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature , A. Van Yperen-De Deyne, K. Rijpstra, M. Waroquier, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 458, 288-295 , 2015 , IF: 2.199 , 2/32 [Q1]

2014

Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic , K. Rijpstra, A. Van Yperen-De Deyne, J. Neuhausen, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 450 (1–3), 287–291 , 2014 , IF: 1.865 , 2/34 [Q1]
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: 4.493 , 6/34 [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: 2.952 , 8/34 [Q1]
Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems , I. Lezcano-Gonzalez, U. Deka, A. Van Yperen-De Deyne, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, B.M. Weckhuysen, A.M. Beale , Physical Chemistry Chemical Physics (PCCP) , 16, 1639-1650 , 2014 , IF: 4.493 , 6/34 [Q1]

2013

Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, F. Lynen, V. Van Speybroeck, P. Van der Voort , Chemical Communications , 2013 (49), 8021-8023 , 2013 , IF: 6.718 , 20/148 [Q1]
Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum , H. De Cooman, J. Keysabyl, J. Kusakovskij, A. Van Yperen-De Deyne, M. Waroquier, F. Callens, H. Vrielinck , Journal of Physical Chemistry B , 117 (24), 7169–7178 , 2013 , IF: 3.377 , 39/136 [Q2]

2012

Accurate spin-orbit and spin-other-orbit contributions to the 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]

2011

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]

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

2014

Invited talk

Three years of computer experiments about Po and LBE: what did we learn? , K. Rijpstra, A. Van Yperen-De Deyne, V. Van Speybroeck, S. Cottenier , SEARCH/MAXIMA 2014 International Workshop , Karlsruhe, Germany , Fri, 03/10/2014
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, S. Cottenier , PSI-seminar , Villigen (Switzerland) , Fri, 09/05/2014

Talks

2015

The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015

2014

A mechanistic investigation of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
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
Unraveling the mechanism of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
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

2013

Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XIth European Congress on Catalysis , Lyon - France , Sun, 01/09/2013 to Fri, 06/09/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck , Semi-annual SEARCH progress meeting , Pula, Sardinia, Italy , Mon, 06/05/2013 to Wed, 08/05/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics , K. Hemelsoet, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, Q. Qian, B.M. Weckhuysen , TD-DFT Conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013

2012

Theorethical thermochemistry of Po interacting with LBE and filter materials , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck , 11th International Workshop on Spallation Materials Technology , Gent, Belgium , Mon, 05/11/2012 to Fri, 09/11/2012

Posters

2015

'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany , Mon, 13/07/2015 to Fri, 17/07/2015
Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics , B. Vernimmen, J. Van der Mynsbrugge, A. Van Yperen-De Deyne, K. Hemelsoet , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015

2014

Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia , A. Van Yperen-De Deyne, I. Lezcano-Gonzalez, B.M. Weckhuysen, A.M. Beale, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Dutch Zeolite Association 2014, Ghent, Belgium , Ghent, Belgium , Tue, 07/10/2014

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
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, V. Van Speybroeck, P. Van der Voort , 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
pH-sensitive dyes in aqueous solution , T. De Meyer, K. Hemelsoet, A. Van Yperen-De Deyne, K. De Clerck, V. Van Speybroeck , Time Dependent - Density Functional Theory conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013

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

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

Dissertations

(D1) , Development of Theoretical Tools to Accurately Determine Spectroscopic Properties Using Advanced Electronic Structure Methods , A. Van Yperen-De Deyne , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Karen Hemelsoet, Prof. Dr. Michel Waroquier , 16/09/2014
(D2) , Theoretische en computationele aspecten van zero-field splitting berekeningen aan transitiemetaal-defecten in ionaire roosters , A. Van Yperen-De Deyne , Supervisor(s): Prof. Dr. Michel Waroquier, Dr. Ewald Pauwels , 2009