Andy Van Yperen-De Deyne

Publications

A1 publications

Published

2016

[A1 Publication] Ab initio study of the trapping of polonium on noble metals

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Maugeri E. A.; Neuhausen J.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2016. 472: 35 - 42.

http://dx.doi.org/10.1016/j.jnucmat.2016.01.026

[A1 Publication] Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Authors

Van Yperen-De Deyne A.; Hendrickx K.; Vanduyfhuys L.; Sastre G.; Van Der Voort P.; Van Speybroeck V.; Hemelsoet K.

Theoretical Chemistry Accounts 2016. 135(4): 102.

http://dx.doi.org/10.1007/s00214-016-1842-8

2015

[A1 Publication] Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study

Authors

Hendrickx K.; Vanpoucke D. E. P.; Leus K.; Lejaeghere K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Van Der Voort P.; Hemelsoet K.

Inorganic Chemistry 2015. 54(22): 10701 - 10710. IF: 4.6 5/42 [Q1]

http://dx.doi.org/10.1021/acs.inorgchem.5b01593

[A1 Publication] Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13

Authors

Lezcano-Gonzalez I.; Wragg D.; Slawinski W. A.; Hemelsoet K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Beale A. M.

Journal of Physical Chemistry C 2015. 119(43): 24393 - 24403. IF: 4.509 40/271 [Q1]

http://dx.doi.org/10.1021/acs.jpcc.5b06875

[A1 Publication] Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature

Authors

Van Yperen-De Deyne A.; Rijpstra K.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2015. 458: 288 - 295.

http://dx.doi.org/10.1016/j.jnucmat.2014.11.064

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] Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Neuhausen J.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2014. 450(1-3): 287 - 291. IF: 1.865 2/34 [Q1]

http://dx.doi.org/10.1016/j.jnucmat.2013.07.004

[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] Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems

Authors

Lezcano-Gonzalez I.; Deka U.; Van Yperen-De Deyne A.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.; Weckhuysen B. M.; Beale A. M.

Physical Chemistry Chemical Physics 2014. 16(4): 1639 - 1650. IF: 4.493 6/34 [Q1]

http://dx.doi.org/10.1039/C3CP54132K

2013

[A1 Publication] Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach

Authors

Bogaerts T.; Van Yperen-De Deyne A.; Liu Y.-Y.; Lynen F.; Van Speybroeck V.; Van Der Voort P.

Chemical Communications 2013. 49(73): 8021 - 8023.

http://dx.doi.org/10.1039/C3CC44473B

[A1 Publication] Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum

Authors

De Cooman H.; Keysabyl J.; Kusakovskij J.; Van Yperen-De Deyne A.; Waroquier M.; Callens F.; Vrielinck H.

Journal of Physical Chemistry B 2013. 117(24): 7169 - 7178.

http://dx.doi.org/10.1021/jp400053h

2012

[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

2011

[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

Other publications

Dissertations [MSc and PhD]

PhD thesis

2014

[PhD Thesis] Development of Theoretical Tools to Accurately Determine Spectroscopic Properties Using Advanced Electronic Structure Methods

Authors

Van Yperen-De Deyne A.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. ir. Karen Hemelsoet

prof. dr. Michel Waroquier

Doctor of Engineering: Physics, 16/09/2014.

Master thesis

2009

[MSc Thesis] Theoretische en computationele aspecten van zero-field splitting berekeningen aan transitiemetaal-defecten in ionaire roosters

Authors

Van Yperen-De Deyne A.

Supervisor(s):

prof. dr. Michel Waroquier

dr. Ewald Pauwels

Master of Science in Engineering Physics, 2009.

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

Invited talks

2014

[Invited talk] Three years of computer experiments about Po and LBE: what did we learn?

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Cottenier S.

SEARCH/MAXIMA 2014 International Workshop, Karlsruhe, DE, 03/10/2014

[Invited talk] Polonium in Accelerator Driven Systems: computer experiments meet lab experiments

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Cottenier S.

PSI-seminar, Villigen, CH, 09/05/2014

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 mechanistic investigation of the manganese-salen epoxidation

Authors

Bogaerts T.; Van Yperen-De Deyne A.; Wouters S.; Van Neck D.; Van Der Voort P.; Van Speybroeck V.

15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, GB, 30/06/2014 - 04/07/2014

[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

[Talk] Unraveling the mechanism of the manganese-salen epoxidation

Authors

Bogaerts T.; Van Yperen-De Deyne A.; Wouters S.; Van Neck D.; Van Der Voort P.; Van Speybroeck V.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

[Talk] A theoretical assignment scale of aromatic and aliphatic MTO intermediates

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; De Meyer T.; Van Yperen-De Deyne A.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

2013

[Talk] Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; De Meyer T.; Van Yperen-De Deyne A.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

XIth European Congress on Catalysis, Lyon, FR, 01/09/2013 - 06/09/2013

[Talk] Theorethical thermochemistry of Po interacting with LBE and filter materials

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Cottenier S.; Van Speybroeck V.

Semi-annual SEARCH progress meeting, Pula, IT, 06/05/2013 - 08/05/2013

2012

[Talk] Theorethical thermochemistry of Po interacting with LBE and filter materials

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Cottenier S.; Van Speybroeck V.

11th International Workshop on Spallation Materials Technology, Ghent, BE, 05/11/2012 - 09/11/2012

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

[Poster] Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics

Authors

Vernimmen B.; Van der Mynsbrugge J.; Van Yperen-De Deyne A.; Hemelsoet K.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

2014

[Poster] Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia

Authors

Van Yperen-De Deyne A.; Lezcano-Gonzalez I.; Weckhuysen B. M.; Beale A. M.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

2013

[Poster] Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach

Authors

Bogaerts T.; Van Yperen-De Deyne A.; Liu Y.-Y.; Van Speybroeck V.; Van Der Voort P.

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.

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

[Poster] pH-sensitive dyes in aqueous solution

Authors

De Meyer T.; Hemelsoet K.; Van Yperen-De Deyne A.; De Clerck K.; Van Speybroeck V.

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

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

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Andy Van Yperen-De Deyne

Publications

A1 publications

Published

2016

2015

2014

2013

2012

2011

Other publications

Dissertations [MSc and PhD]

PhD thesis

2014

Master thesis

2009

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

Invited talks

2014

Talks

2015

2014

2013

2012

Posters

2015

2014

2013

2012

2009

Contact information

References