Selected publications before 2000
1999
Unidirectional diffusion of methane in AlPO4-5
H.L. Tepper, J.P. Hoogenboom, N.F.A. van der Vegt and W.J. Briels
J. Chem. Phys. 110, 11511 (15 June 1999).
The sorption induced glass transition in amorphous glassy polymers
N.F.A. van der Vegt, W.J. Briels, M. Wessling and H. Strathmann
J. Chem. Phys. 110, 11061 (8 June 1999).
Long-time self-diffusion of rigid rods at low concentrations:
a variational approach
J.K.G. Dhont, M.P.B. van Bruggen and W.J. Briels
Macromolecules 32, 3809 (1 June 1999).
1998
Solvent Effect on the Isomerization Rate of Calix(4)arene
Studied by Molecular Dynamics Simulations
W.K. den Otter and W.J.Briels
J. Am. Chem. Soc. 120, 13167 (23 December 1998).
Efficient sampling of solvent free energies in polymers
N.F.A. van der Vegt and W.J. Briels
J. Chem. Phys. 109, 7578 (1 November 1998).
The calculation of free energy differences
by constrained molecular dynamics simulations
W.K. den Otter and W.J.Briels
J. Chem. Phys. 109, 4139 (15 September 1998).
Molecular dynamics of sorption and diffusion
in rubbery and glassy polymers
N.F.A. van der Vegt
Thesis, University of Twente (28 August 1998).
Molecular dynamics of polymer growth
R.L.C.Akkermans, S.Toxvaerd, and W.J.Briels
J. Chem. Phys. 109, 2929 (15 August 1998).
Molecular dynamics simulations of barrier crossings in the condensed phase.
conformational transitions in supramolecules
W.K. den Otter
Thesis, University of Twente (16 January 1998).
1997
Crystal growth of the Lennard-Jones (100) surface by means of
equilibrium and nonequilibrium molecular dynamics
W.J. Briels and H.L. Tepper
Phys. Rev. Lett. 79, 5074 (2 December 1997).
Molecular dynamics simulations of free energy and conformational
transition rates of calix[4]arene in chloroform
W.K. den Otter and W.J. Briels
J. Chem. Phys. 107, 4968 (1 October 1997).
Diffusive motions in liquid 18-crown-6: A molecular dynamics study
W.J. Briels and F.T.H. Leuwerink
J. Chem. Phys. 106, 8140 (15 May 1997).
The reactive flux method applied to complex isomerization reactions:
using the unstable normal mode as a reaction coordinate
W.K. den Otter and W.J. Briels
J. Chem. Phys. 106, 5494 (1 April 1997)
Dielectric constant and structure of liquid 18-crown-6 calculated from
molecular dynamics simulations
F.T.H. Leuwerink and W.J. Briels
J. Phys. Chem. B 101, 1024 (6 February 1997).
1996
Discrete particle simulation of bubble and slug formation
in a two-dimensional gas-fluidised bed: a hard-sphere
approach
B.P.B. Hoomans, J.A.M. Kuipers, W.J. Briels and W.P.M. van Swaaij
Chem. Eng. Sci. 51, 99 (1 January 1996).
Charge density study with the maximum entropy method on model data of
silicon. A search for non-nuclear attractors
R.Y. de Vries, W.J. Briels, D. Feil, G. te Velde and E.J. Baerends
Can. J. Chem. 74, 1054 (1 June 1996).
Critical analysis of non-nuclear electron-density maxima and the maximum
entropy method
R.Y. de Vries, W.J. Briels and D. Feil
Phys. Rev. Lett. 77, 1719 (26 August 1996).
Free energy calculations of small molecules in dense amorphous polymers:
effect of initial guess configuration in molecular dynamics studies
N.F.A. van der Vegt, W.J. Briels, M. Wessling and H. Strathmann
J. Chem. Phys. 105, 8849 (15 November 1996).
