Research Explorer

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Researcher

Peter Vansteenkiste

Awards & Distinctions

9 Results

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

Peter VansteenkisteToon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS

Ab initio study of free-radical polymerization: Polyethylene propagation kinetics

Karen Van CauterVeronique Van SpeybroeckPeter VansteenkisteMarie-Françoise ReyniersMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

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

Peter VansteenkisteDimitri Van NeckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Applicability of the hindered rotor scheme to the puckering mode in four-membered rings

Peter VansteenkisteVeronique Van SpeybroeckGuido VerniestNorbert De KimpeMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Een ab initio studie naar de invloed van laag-energetische modes op moleculaire partitiefuncties en afgeleide grootheden

Peter Vansteenkiste

2005

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

Peter VansteenkisteVeronique Van SpeybroeckEwald PauwelsMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS

Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols

Peter VansteenkisteEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

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

Veronique Van SpeybroeckPeter VansteenkisteDimitri Van NeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

2003

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations

Peter VansteenkisteVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A