Dr. Peter Vansteenkiste

SBO-project postdoc (WE05)

A1 publications

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

A2 publications

P1 publications

Invited talks

Talks

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

Posters

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