Dr. Peter Vansteenkiste

2008

Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines, S. Mangelinckx, V. Van Speybroeck, P. Vansteenkiste, M. Waroquier, N. De Kimpe, Journal of Organic Chemistry, 73 (14) 5481-5488, 2008, IF: 3.952

MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, A. Ghysels, C. Kirschhock, J.A. Martens, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry C, 112 (25), 9186-9191, 2008, IF: 3.396, [Q1]

2007

Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position:  Puckering Potential and Thermodynamic Properties, P. Vansteenkiste, V. Van Speybroeck, G. Verniest, N. De Kimpe, M. Waroquier, Journal of Physical Chemistry A, 111 (14), 2797-2803 , 2007, IF: 2.918

2006

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Chemical Physics, 328 (1-3), 251-258 , 2006, IF: 1.984

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities, P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier, Journal of Chemical Physics, 124 (4), 044314, 2006, IF: 3.166

Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings, P. Vansteenkiste, V. Van Speybroeck, G. Verniest, N. De Kimpe, M. Waroquier, Journal of Physical Chemistry A, 110 (10), 3838-3844, 2006, IF: 3.047

Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics, K. Van Cauter, V. Van Speybroeck, P. Vansteenkiste, M-F. Reyniers, M. Waroquier, ChemPhysChem, 7 (1), 131-140, 2006, IF: 3.449

2005

How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?, P. Vansteenkiste, V. Van Speybroeck, E. Pauwels, M. Waroquier, Chemical Physics, 314 (1-3), 109-117, 2005, IF: 1.934

Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S:  Ethers and Alcohols, or Sulfides and Thiols, P. Vansteenkiste, E. Pauwels, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry A, 109 (42), 9617–9626, 2005, IF: 2.898

Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?, V. Van Speybroeck, P. Vansteenkiste, D. Van Neck, M. Waroquier, Chemical Physics Letters, 402 (4-6), 479 - 484, 2005, IF: 2.438

2003

Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations, P. Vansteenkiste, V. Van Speybroeck, G.B. Marin, M. Waroquier, Journal of Physical Chemistry A, 107(17), 3139-3145, 2003, IF: 2.792

2008

Formation mechanisms for new zeolite materials from a molecular modeling perspective, V. Van Speybroeck, T. Verstraelen, P. Vansteenkiste, D. Lesthaeghe, A. Aerts, C. Kirschhock, J.A. Martens, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008

2007

Nanoslab formation from MFI precursors with interacting TPAOH, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Advanced micro- and mesoporous materials, Varna, Bulgaria, Thu, 06/09/2007 to Sun, 09/09/2007

2008

Theoretical investigation of silica nanoparticles in zeolite aggregation, E. Naziga, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008

2005

An extended hindered rotor model involving Coriolis and vibrational-rotational coupling, P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier, DFT2005, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005

2003

Influence of variable moments of inertia in internal rotations in butane, pentane and hexane, P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier, DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics, Brussels, Belgium, Sun, 07/09/2003 to Fri, 12/09/2003

2002

Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes, P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier, EUCO-CC4, 4th European Conference on Computational Chemistry, Assisi, Italy, Sun, 01/09/2002 to Fri, 06/09/2002

Dissertations

(D1), Influence of low vibrational modes on Molecular Partition Functions and Derived Quantities from First Principles, P. Vansteenkiste, Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. ir. Veronique Van Speybroeck, 09/06/2006