Peter Vansteenkiste

Publications

A1 publications

Published

2008

[A1 Publication] Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines

Authors

Mangelinckx S.; Van Speybroeck V.; Vansteenkiste P.; Waroquier M.; De Kimpe N.

Journal of Organic Chemistry 2008. 73(14): 5481 - 5488.

http://dx.doi.org/10.1021/jo800522b

[A1 Publication] MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

Authors

Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Ghysels A.; Kirschhock C.; Martens J. A.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry C 2008. 112(25): 9186 - 9191. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/jp711550s

2007

[A1 Publication] Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position: Puckering Potential and Thermodynamic Properties

Authors

Vansteenkiste P.; Van Speybroeck V.; Verniest G.; De Kimpe N.; Waroquier M.

Journal of Physical Chemistry A 2007. 111(14): 2797 - 2803.

http://dx.doi.org/10.1021/jp068454r

2006

[A1 Publication] Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings

Authors

Vansteenkiste P.; Van Speybroeck V.; Verniest G.; De Kimpe N.; Waroquier M.

Journal of Physical Chemistry A 2006. 110(10): 3838 - 3844.

http://dx.doi.org/10.1021/jp056211d

[A1 Publication] Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics

Authors

Van Cauter K.; Van Speybroeck V.; Vansteenkiste P.; Reyniers M-F.; Waroquier M.

ChemPhysChem 2006. 7(1): 131 - 140.

http://dx.doi.org/10.1002/cphc.200500249

[A1 Publication] An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

Authors

Vansteenkiste P.; Van Speybroeck V.; Van Neck D.; Waroquier M.

Journal of Chemical Physics 2006. 124(4): 044314.

http://dx.doi.org/10.1063/1.2161218

[A1 Publication] Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols

Authors

Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

Chemical Physics 2006. 107(17): 3139 - 3145.

http://dx.doi.org/10.1016/j.chemphys.2006.07.006

2005

[A1 Publication] Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols

Authors

Vansteenkiste P.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry A 2005. 109(42): 9617 - 9626.

http://dx.doi.org/10.1021/jp051910b

[A1 Publication] How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?

Authors

Vansteenkiste P.; Van Speybroeck V.; Pauwels E.; Waroquier M.

Chemical Physics 2005. 314(1-3): 109 - 117.

http://dx.doi.org/10.1016/j.chemphys.2005.01.029

[A1 Publication] Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

Authors

Van Speybroeck V.; Vansteenkiste P.; Van Neck D.; Waroquier M.

Chemical Physics Letters 2005. 402(4-6): 479 - 484.

http://dx.doi.org/10.1016/j.cplett.2004.12.104

2003

[A1 Publication] Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations

Authors

Vansteenkiste P.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Journal of Physical Chemistry A 2003. 107(17): 3139 - 3145.

http://dx.doi.org/10.1021/jp027132u

Other publications

Dissertations [MSc and PhD]

PhD thesis

2006

[PhD Thesis] Influence of low vibrational modes on Molecular Partition Functions and Derived Quantities from First Principles

Authors

Vansteenkiste P.

Supervisor(s):

prof. dr. Michel Waroquier

dr. ir. Veronique Van Speybroeck

Doctor of Engineering, 09/06/2006.

Talks

2008

[Talk] Formation mechanisms for new zeolite materials from a molecular modeling perspective

Authors

Van Speybroeck V.; Verstraelen T.; Vansteenkiste P.; Lesthaeghe D.; Aerts A.; Kirschhock C.; Martens J. A.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2007

[Talk] Nanoslab formation from MFI precursors with interacting TPAOH

Authors

Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

Posters

2008

[Poster] Theoretical investigation of silica nanoparticles in zeolite aggregation

Authors

Naziga E.; Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2005

[Poster] An extended hindered rotor model involving Coriolis and vibrational-rotational coupling

Authors

Vansteenkiste P.; Van Neck D.; Van Speybroeck V.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

2003

[Poster] Influence of variable moments of inertia in internal rotations in butane, pentane and hexane

Authors

Vansteenkiste P.; Van Neck D.; Van Speybroeck V.; Waroquier M.

DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics", Brussels, BE, 07/09/2003 - 12/09/2003

2002

[Poster] Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes

Authors

Vansteenkiste P.; Van Speybroeck V.; Van Neck D.; Waroquier M.

EUCO-CC4, 4th European Conference on Computational Chemistry, Assisi, IT, 01/09/2002 - 06/09/2002

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Peter Vansteenkiste

Publications

A1 publications

Published

2008

2007

2006

2005

2003

Other publications

Dissertations [MSc and PhD]

PhD thesis

2006

Talks

2008

2007

Posters

2008

2005

2003

2002

Contact information

References