FWO 3G007008 (Callens)

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B/08986/*

Promotor(s)

F. Callens, M. Waroquier, H. Vrielinck, E. Pauwels

Description

Moleculaire modellering van paramagnetische stralingsdefecten in vaste stoffen.

Co-promotoren:
Michel Waroquier
Henk Vrielinck
Ewald Pauwels

Financierende partij: FWO

26/02/2008: opsplitsing budget
€ 26.000 uitrusting 2008 + 1/2 werking € 3.750 werking 2008 naar M. Waroquier B/08986/06

1/2 werking 2009 naar M. Waroquier B/ 08986/07 ( 05/10/2009 )

Attachments (ZAP restricted field)

FWO B08986 deel 1.pdf

FWO B08986 deel 2.pdf

FWO B08986 deel 3.pdf

FWO B08986 deel 4.pdf

FWO B08986 deel 5.pdf

Project funding (ZAP restricted)

Promotore(n): F. Callens, H. Vrielinck, M. Waroquier, E. Pauwels

Financierende instantie: FWO

Data: 01/01/2008 to 31/12/2011

Bedrag: €384.984,00

Personeel: N. Sakhabutdinova

Title: Molecular modeling of paramagnetic radiation-induced defects in solids.

Project publications (A1)

K. Leus, G. Vanhaelewyn, T. Bogaerts, Y-Y Liu, F. Esquivel, F. Callens, G.B. Marin, V. Van Speybroeck, H. Vrielinck, P. Van der Voort

Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst

Catalysis Today 208, 97-105 (2013)

http://dx.doi.org/10.1016/j.cattod.2012.09.037

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

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

Journal of Physical Chemistry B 117 (24), 7169–7178 (2013)

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

H. De Cooman, M. Tarpan, H. Vrielinck, M. Waroquier, F. Callens

Room Temperature Radiation Products in Trehalose Single Crystals: EMR and DFT analysis

Radiation Research 179 (3), 313-322 (2013)

http://dx.doi.org/10.1667/RR3179.1

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

Structural specificity of alkoxy radical formation in crystalline carbohydrates

Physical Chemistry Chemical Physics (PCCP) 15(24), 9615-9619 (2013)

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

M. Tarpan, H. De Cooman, E. Hole, M. Waroquier, F. Callens

Radiation Products at 77 K in Trehalose Single Crystals: EMR and DFT Analysis

Journal of Physical Chemistry A 116 (13), 3377-3387 (2012)

http://dx.doi.org/10.1021/jp300979g

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

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

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

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

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

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

Physical Chemistry Chemical Physics (PCCP) 11 (7), 1105-1114 (2009)

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

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

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

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

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

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

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

Spectrochimica Acta Part A (Mol. & biomol.) 69 (5), 1372-1383 (2008)

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

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

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

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

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

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

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

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

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

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

Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice

Journal of Magnetic Resonance 195 (2), 196-205 (2008)

http://dx.doi.org/10.1016/j.jmr.2008.09.017

Project related conferences, workshops, meetings & stays

Summer school on Computational Chemistry and Spectroscopy

Tue, 22/09/2009 to Fri, 25/09/2009

Participants: A. Van Yperen-De Deyne, N. Sakhabutdinova

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FWO 3G007008 (Callens)

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FWO 3G007008 (Callens)

Primary tabs

Content

SAP ref.

Promotor(s)

Description

Attachments (ZAP restricted field)

Project funding (ZAP restricted)

Project publications (A1)

Project related conferences, workshops, meetings & stays

Postscript First

Postscript Second

Postscript Third

Preface First

Preface Second

Preface Third