Documents

Publications

2010

T.L. Nguyen, L. Vereecken, and J. Peeters, HOx regeneration in the oxidation of isoprene. III: Theoretical study of the key isomerization of the Z-δ-hydroxy-peroxy isoprene radicals, Chem. Phys. Chem., 11, 3996-4001, DOI:10.1002/cphc.201000480, 2010.

K. Ceulemans, S. Compernolle, J. Peeters, and J.-F. Müller, Evaluation of a detailed model of secondary aerosol formation from α-pinene against dark ozonolysis experiments, Atmos. Environ., in press, doi:10.1016/j.atmosenv.2010.05.001, 2010. [Abstract]

T. Stavrakou, J. Peeters, and J.-F. Müller, Improved global modelling of HOx recycling in isoprene oxidation: evaluation against the GABRIEL and INTEX-A aircraft campaign measurements, submitted to Atmos. Chem. Phys., 10, 9863-9878, 2010 [abstract].

J. Peeters and J.-F. Müller, HOx radical regeneration in isoprene oxidation via peroxy radical isomerisations. II: Experimental evidence and global impact, Phys. Chem. Chem. Phys., 14(42), 14227-14235, DOI:10.1039/C0CP00811G, 2010.

S. Compernolle, K. Ceulemans, and J.-F. Müller, Technical note: Vapor pressure estimation methods applied to secondary aerosol constituents from α-pinene oxidation: an intercomparison study, Atmos. Chem. Phys., 10, 6271-6282, 2010. [Abstract]

 

2009

J. Peeters, T.L. Nguyen, and L. Vereecken, HOx radical regeneration in the oxidation of isoprene, Phys. Chem. Chem. Phys., 11, 5935-5939.DOI: 10.1039/b908511d. [Supplement]

L. Vereecken, J. Peeters, Decomposition of substituted alkoxy radicals - Part I: A generalized structure-activity relationship for reaction barrier heights, Phys. Chem. Chem. Phys., 11, 9062-9074, 2009. DOI: 10.1039/b909712k

C. von Hessberg, P. von Hessberg, U. Pöschl, M. Bilde, O.J. Nielsen, and G.K. Moortgat, Temperature and humidity dependence of secondary organic aerosol yield from the ozonolysis of β-pinene, Atmos. Chem. Phys., 9, 3583-3599, 2009. [link to PDF]

R. Winterhalter, F. Herrmann, B. Kanawati, T.L. Nguyen, J. Peeters, L. Vereecken, G.K. Moortgat, The gas-phase ozonolysis of β-caryophyllene (C15H24): Part I: An experimental study, Phys. Chem. Chem. Phys., 11, 4152-4172, 2009. DOI: 10.1039/B817824K

T.L. Nguyen, R. Winterhalter, G.K. Moortgat, B. Kanawati, J. Peeters, L. Vereecken, The gas-phase ozonolysis of β-caryophyllene (C15H24): Part II: A theoretical study, Phys. Chem. Chem. Phys., 11, 4173-4183, 2009. DOI: 10.1039/B817913A

T.L. Nguyen, J. Peeters, L. Vereecken, Theoretical study of the gas-phase ozonolysis of β-pinene, Phys. Chem. Chem. Phys., 2009, 11, 5643-5656, DOI: 10.1039/B822984H

T. Stavrakou, J.-F. Müller, I. De Smedt, M. Van Roozendael, M. Kanakidou, M. Vrekoussis, F. Wittrock, A. Richter, and J. Burrows, The continental source of glyoxal estimated by the synergistic use of spaceborne measurements and modelling, Atmos. Chem. Phys., 9, 8431-8446, 2009. [link to PDF]

S. Compernolle, K. Ceulemans, J.-F. Müller, Influence of non-ideality on aerosol growth, Atmos. Chem. Phys., 9, 1325-1337, 2009. [link to PDF]

2008

B.Kanawati, F. Herrmann, S. Joniec, R. Winterhalter, G. K. Moortgat, Mass spectrometric characterization of β-caryophyllene ozonolysis products in the aerosol studied by an electrospray triple quadrupole and time-of-flight analyzer hybrid system and density functional theory, Rapid Comm. Mass Spectrom., 22, 165-186, 2008.

B.Kanawati, S. Joniec, R. Winterhalter, G. K. Moortgat, Mass spectrometric characterization of 4-oxopentanoic acid and gas-phase ion fragmentation mechanisms studied using a triple quadrupole and time-of-flight analyzer hybrid system and density functional theory, Rapid Comm. Mass Spectrom., 22, 2269-2279, 2008.

A. Sadezky, R. Winterhalter, B. Kanawati, A. Mellouki, G. Le Bras, A. Römpp, B. Sprengler, P. Chaimbault, G. K. Moortgat, Oligomer formation during gas-phase ozonolysis of small alkenes and enol ethers: new evidence for the central role of the Criegee Intermediates as oligomer chain unit,Atmos. Chem. Phys., 8, 2667-2699, 2008. [link to PDF]

L. Vereecken, Computational study of the stability of α-nitroxy-substituted alkyl radicals,
Chem. Phys. Lett., 466, 127-130, doi:10.1016/j.cplett.2008.10.042.

M. Capouet, J.-F. Müller, K. Ceulemans, S. Compernolle, L. Vereecken, J. Peeters, Modeling aerosol formation in α-pinene photooxidation experiments, J. Geophys. Res., 113, D02308, doi:10.1029/2007JD008995.

 

2007

J. Peeters, W. Boullart, V. Pultau, S. Vandenberk, L. Vereecken, Structure-Activity Relationship for the Addition of OH to (poly)Alkenes : Site-specific and Total Rate Constants, J. Phys. Chem. A, 111, 1618-1631, doi: 10.1021/jp066973o , 2007.

S. A. Carl, L. Vereecken, J. Peeters, Kinetic parameters for gas-phase reactions: Experimental and theoretical challenges, Phys. Chem. Chem. Phys., doi:10.1039/b705505f, 2007.

L. Vereecken, J.-F. Müller, J. Peeters, Low-volatility poly-oxygenates in the OH-initiated atmospheric oxidation of α-pinene: Impact of non-traditional peroxyl radical chemistry, Phys. Chem. Chem. Phys., doi:10.1039/b708023a, 2007.

R. Karunanandan, D. Hölscher, T.J. Dillon, A. Horowitz, J.N. Crowley, L. Vereecken, J. Peeters, Reaction of HO with Glycolaldehyde, HOCH2CHO: Rate Coefficients (240 - 362 K) and Mechanism, J. Phys. Chem. A, 111, 897-908, 2007. [PDF at journal site]

C. Stenby, U. Pöschl, P. von Hessberg, M. Bilde, O.J. Nielsen, G. Moortgat, Temperature and humidity dependence of secondary organic aerosol yield from the ozonolysis of β-pinene, Atmos. Chem. Phys. Discuss., 7, 2091-2132, 2007. [PDF at ACP site]

B. Kanawati, S. Joniec, R. Winterhalter, G. Moortgat, Mass spectrometric characterisation of small oxocarboxylic acids and gas phase ion fragmentation mechanisms studied by Electrospray Triple Quadrupole-MS/MS-TOF system and DFT theory, Int. J. Mass Spectr., 266, 97-113. [Full paper (zip)]

2006

I. Hermans, P.A. Jacobs, J. Peeters, To the core of autocatalysis in cyclohexane oxidation, Chem. Eur. J., 12, 4229-4240, 2006 (VIP paper and cover) [Abstract]

T.J. Dillon, A. Horowitz, D. Hölscher, J.N. Crowley, L. Vereecken, J. Peeters, Reaction of HO with Hydroxyacetone (HOCH2C(O)CH3): Rate Coefficients (233 - 363 K) and Mechanism, Phys. Chem. Chem. Phys., 8, 236-246, 2006 [PCCP abstract] [Full paper at PCCP site]

V.G. Khamaganov, V. Xuan Bui, S.A. Carl and J. Peeters, Absolute Rate Coefficient of the OH + CH3C(O)OH Reaction at T = 287-802 K. The Two Faces of Pre-reactive H-Bonding, J. Phys. Chem. A, 110, 12852-12859, 2006 [Abstract] [Full paper at JPC site]

A. Sadezky, P. Chaimbault, A. Mellouki, A. Römpp, R. Winterhalter, G. Le Bras, G. Moortgat, Formation of secondary organic aerosol and oligomers from the ozonolysis of enol ethers, Atmos. Chem. Phys., 6, 5009-5024, 2006. [Full paper at ACP site]

A. Römpp, R. Winterhalter, G. Moortgat, Oxodicarboxylic acids in atmospheric aerosol particles, Atmos. Environ., 40, 6842-6862, 2006. [Abstract]

M. Capouet, J.-F. Müller, A group contribution method for estimating the vapour pressures of α-pinene oxidation products, Atmos. Chem. Phys., 6, 1455-1467, 2006. [ACP abstract] [Full paper at ACP site]

Capouet, M., Modeling the oxidation of α-pinene and the related aerosol formation in laboratory and atmospheric conditions, PhD Thesis, Université Libre de Bruxelles, 2006 (.pdf,7.440kb)

Herrmann, F., Produkte und Reaktionsmechanismen des Sesquiterpeneozonolyse, Diplom Thesis (Master) at Johannes-Gutenberg University Mainz, December 2006.

 

Presentations

OH-initiated oxidation of oxygenates at low temperatures: computational difficulties in a priori predictions, (.ppt, 888 kb)
L. Vereecken,
Expert Discussion Meeting on the routes for organic oxidation in the atmosphere, Alpe D'Huez (France), January 2006

Poster

HOx regeneration in isoprene oxidation: Global model evaluation of unexpected reaction sequences, (.pdf, 10 Mb)
J.-F. Muller, J. Peeters, and J. Stavrakou,
EGU Symposium, Vienna (Austria), May 2010

Report

Final report, 2009 (.pdf, 2.7Mb)

 

Link naar de website van het Federaal Wetenschapsbeleid
Link naar de Federale Portaalsite