Publication list

 

·        A.D. van Langeveld, A.C.T. van Duin, J.W. Bijsterbosch, F. Kapteijn and J.A. Moulijn (1993) Correlation of bulk and surface thermodynamics of some transition-metal oxides - applications to exhaust-gas catalysts, Stud. Surf. Sci. and Catal. 75, 2693-2696.

·        A.C.T. van Duin, J.M.A. Baas and B. van de Graaf (1994) Delft molecular mechanics:A new approach to hydrocarbon force fields, J. Chem. Soc. Faraday Trans.90, 2881-2895.

·        J.S. Sinninghe Damsté, A.C.T. van Duin, D. Hollander, M.E.L. Kohnen and J.W. de Leeuw (1995) Early diagenesis of bacteriohopanepolyol derivatives:Formation of fossil homohopanoids, Geochim. Cosmochim. Acta 59, 5141-5157.

·        A.C.T. van Duin, J.M.A. Baas and B. van de Graaf (1996) Molecular mechanics force field for tertiary carbocations, J. Chem. Soc. Faraday Trans., 92, 353-362.

·        A.C.T. van Duin, T.M. Peakman, B. van de Graaf and J.W. de Leeuw (1996) Novel aspects of the diagenesis of D⁷-5a-sterenes as revealed by a combined molecular mechanics calculations and laboratory simulations approach, Org. Geochem., 24, 473-493.

·        A.C.T. van Duin, B. Hollanders, R.J.A. Smits, M.P. Koopmans, J.M.A. Baas, B. van de Graaf and J.W. de Leeuw (1996) Molecular mechanics calculation of the rotational barriers of 2,2',6'-trialkylbiphenyls to explain their GC-elution behaviour, Org. Geochem., 24, 587-591.

·        Wei-Chuan Lai, Chunsan Song, A.C.T. van Duin and J.W. de Leeuw (1996) Ring-shift isomerization of [sym]-octahydrophenanthrene into [sym]-octahydrophenanthrene. Effects of zeolite catalysis and equilibrium compositions. Catal. Today  31 (1-2), 145-161.

·        E.J. Creyghton, A.C.T. van Duin, J.C. Jansen, H. v. Bekkum, P.J. Kooyman and H.W. Zandbergen (1996) Synthesis of Pt-clusters in zeolite BEA: Effect of reduction rate on cluster size and location, J. Chem. Soc. Faraday Trans., 92, 4637-4642.

·        A.C.T. van Duin, J.S. Sinninghe Damsté, M.P. Koopmans, B. van de Graaf and J.W. de Leeuw (1997) A kinetic calculation method of homohopanoid maturation: Applications in the reconstruction of burial histories of sedimentary basins. Geochim. Cosmochim. Acta 61, 2409-2429.

·        A.C.T. van Duin, J.M.A. Baas, B. van de Graaf, J.W. de Leeuw, T.M. Bastow and R. Alexander (1997) Comparison of calculated equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; The importance of entropy calculations, Org. Geochem.26, 275-280.

·        A.C.T. van Duin and S.R. Larter (1997) Unravelling Mango's mysteries: a kinetic scheme  describing the diagenetic fate of  C₇-alkanes in petroleum systems. Org. Geochem.27, 597-599.

·        A.C.T. van Duin and S.R. Larter (1998) Application of molecular dynamics calculations in the prediction of dynamical molecular properties, Org. Geochem. 29, 1043-1050.

·        A.C.T. van Duin and M. Collins (1998) The effects of conformational constraints on aspartic acid racemization, Org. Geochem. 29, 1227-1232.

·        M.J. Collins, A.M. Child, A.C.T. van Duin and C. Vermeer (1998) Is osteocalcin stabilised in ancient bones by adsorption to bioapatite? Ancient Biomolecules. 2, 223-233.

·        J.S. Sinninghe Damsté, S. Schouten, J.W. de Leeuw, A.C.T. van Duin and J.A.J. Geenevasen (1999) Identification of novel sulfur-containing steroids in sediments and petroleum. Evidence for the incorporation of sulfur into D^5,7-sterols during early diagenesis, Geochim. Cosmochim. Acta. 63, 31-38.

·        E.R. Waite, M.J. Collins and A.C.T. van Duin (1999) Hydroxyproline interference during the gas chromatographic analysis of D/L aspartic acid in dentine, Int. Journal of Legal Medicine, 112, 124-131.

·        M.J. Collins, E.R. Waite and A.C.T. van Duin (1999) Predicting protein decomposition, the case of aspartic acid racemization kinetics, Phil. Trans. Roy. Soc. Ser. B. 354, 51-64.

·        S.T. Belt, W.G. Allard, J. Rintatalo, L.A.Johns, A.C.T. van Duin and S.J. Rowland (2000) Clay and acid catalysed isomerisation and cyclisation reactions of highly branched isoprenoids (HBI) alkenes: implications for sedimentary reactions and distributions, Geochim. Cosmochim. Acta 64, 3337-3345.

·        C. Jiang, M. Li and A.C.T. van Duin (2000) Inadequate separation of saturate and monoaromatic hydrocarbons in crude oils and rock extracts by alumina column chromatography, Org. Geochem. 31, 751-756.

·        A.C.T. van Duin and S.R. Larter (2001) Molecular dynamics investigation into the adsorption of organic compounds on kaolinite surfaces, Org. Geochem. 32, 143-150..

·        J.S. Sinninghe Damsté, S. Schouten and A.C.T. van Duin (2001) Isorenieratene derivatives in sediments: Possible controls on their distribution, Geochim. Cosmochim. Acta 65, 1557-1571.

·        A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard (2001) ReaxFF: a reactive force field for hydrocarbons,  J. Phys. Chem. A 105, 9396-9409..

·        A.C.T. van Duin and S.R. Larter (2001) A computational chemical study of penetration and displacement of water films near mineral surfaces, Geochem. Trans. 6.

·        T.B.P. Oldenburg, H. Wilkes, B. Horsfield, A.C.T. van Duin, D. Stoddart, and A. Wilhelms (2002) Xanthones-novel aromatic oxygen-containing compounds in crude oils, Org. Geochem. 33, 595-609.

·        C.M. Aitken, A.C.T. van Duin and M.J. Collins (2002) Understanding bioavailability of polycyclic aromatic hydrocarbons: Mechanisms and prediction, in Bioremediation: a critical review (eds. I. Singleton, I.M. Head and  M.G. Milner), Horizon Press, Norfolk, England.

·        J.S. Watson, D.M. Jones, R.P.J. Swannell and A.C.T. van Duin (2002) Formation of carboxylic acids during biodegradation of crude oil and evidence of microbial oxidation of hopanes, Org. Geochem. 33, 1153-1169.

·        J. S. Sinninghe Damsté, M. Strous, W. I. C. Rijpstra, E. C. Hopmans, J. A.J. Geenevasen, A. C.T. van Duin, L.A. van Niftrik and M.S.M. Jetten (2002) Linearly concatenated cyclobutane lipids form a dense bacterial membrane, Nature, 419, 708-712.

·        J.S. Sinninghe Damsté, S. Schouten, E.C. Hopmans, A.C.T. van Duin and J.A.J. Geenevasen (2002) Crenarchaeol: the characteristic core glycerol dibiphytanyl glycerol tetraether membrane lipid of cosmopolitan pelagic crenarchaeota, J. Lipid Res. 43, 1641-1651.

·        A.C.T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu and W.A. Goddard III (2003) ReaxFF_SiO reactive force field for silicon and silicon oxide systems. J. Phys. Chem. A 107, 3803-3811.

·        A.C.T. van Duin and J.S. Sinninghe Damsté (2003) Computational chemical investigation into isorenieratene cyclisation. Org. Geochem. 34, 515-526.

·        A. Strachan, A.C.T. van Duin, D. Chakraborty, S. Dasgupta and W.A. Goddard III (2003) Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Phys. Rev. Letters 91, 098301.