Publikationen von Nico F. A. van der Vegt

Zeitschriftenartikel (57)

21.
Zeitschriftenartikel
Villa, A.; Peter, C.; van der Vegt, N. F. A.: Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation. Physical Chemistry Chemical Physics 11 (12), S. 2077 - 2086 (2009)
22.
Zeitschriftenartikel
Villa, A.; van der Vegt, N. F. A.; Peter, C.: Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model. Physical Chemistry Chemical Physics 11 (12), S. 2068 - 2076 (2009)
23.
Zeitschriftenartikel
Ghiringhelli, L. M.; Hess, B.; van der Vegt, N. F. A.; Delle Site, L.: Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties. Journal of the American Chemical Society 130 (40), S. 13460 - 13464 (2008)
24.
Zeitschriftenartikel
Hess, B.; Peter, C.; Özal, T.; van der Vegt, N. F. A.: Fast-growth thermodynamic integration: Calculating excess chemical Potentials of additive molecules in polymer microstructures. Macromolecules 41 (6), S. 2283 - 2289 (2008)
25.
Zeitschriftenartikel
Hess, B.; van der Vegt, N. F. A.: Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A-Polycarbonate over a Broad Temperature Range. Macromolecules 41 (20), S. 7281 - 7283 (2008)
26.
Zeitschriftenartikel
Mulder, T.; Harmandaris, V. A.; Lyulin, A. V.; van der Vegt, N. F. A.; Michels, M. A. J.: Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene. Macromolecular Theory and Simulations 17 (7-8), S. 393 - 402 (2008)
27.
Zeitschriftenartikel
Mulder, T.; Harmandaris, V. A.; Lyulin, A. V.; van der Vegt, N. F. A.; Vorselaars, B.; Michels, M. A. J.: Equilibration and Deformation of Amorphous Polystyrene: Scale-jumping Simulational Approach. Macromolecular Theory and Simulations 17 (6), S. 290 - 300 (2008)
28.
Zeitschriftenartikel
Özal, T. A.; Peter, C.; Hess, B.; van der Vegt, N. F. A.: Modeling solubilities of additives in polymer micro structures: Single-step perturbation method based on a soft-cavity reference state. Macromolecules 41 (13), S. 5055 - 5061 (2008)
29.
Zeitschriftenartikel
Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K.; Mann, B. A.; Voelkel, R.; Weiss, H.; Liew, C. C.: Ethylbenzene diffusion in polystyrene: United atom atomistic/coarse grained simulations and experiments. Macromolecules 40 (19), S. 7026 - 7035 (2007)
30.
Zeitschriftenartikel
Harmandaris, V. A.; Reith, D.; van der Vegt, N. F. A.; Kremer, K.: Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene. Macromolecular Chemistry and Physics 208 (19-20), S. 2109 - 2120 (2007)
31.
Zeitschriftenartikel
Hess, B.; van der Vegt, N. F. A.: Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions. The Journal of Chemical Physics 127 (23), 234508 (2007)
32.
Zeitschriftenartikel
Lee, M. E.; Van der Vegt, N. F. A.: Molecular thermodynamics of methane solvation in tert-butanol-water mixtures. Journal of Chemical Theory and Computation 3 (1), S. 194 - 200 (2007)
33.
Zeitschriftenartikel
Peter, C.; van der Vegt, N. F. A.: Solvent reorganization contributions in solute transfer thermodynamics: Inferences from the solvent equation of state. The Journal of Physical Chemistry B 111 (27), S. 7836 - 7842 (2007)
34.
Zeitschriftenartikel
Schravendijk, P.; Ghiringhelli, L. M.; Delle Site, L.; van der Vegt, N. F. A.: Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description. The Journal of Physical Chemistry C 111 (6), S. 2631 - 2642 (2007)
35.
Zeitschriftenartikel
Trzesniak, D.; Van Der Vegt, N. F. A.; Van Gunsteren, W. F.: Analysis of neo-pentane-urea pair potentials of mean force in aqueous urea. Molecular Physics 105 (1), S. 33 - 39 (2007)
36.
Zeitschriftenartikel
Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K.: Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations. Macromolecules 39 (19), S. 6708 - 6719 (2006)
37.
Zeitschriftenartikel
Hess, B.; Holm, C.; van der Vegt, N.: Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity. Physical Review Letters 96 (14), 147801 (2006)
38.
Zeitschriftenartikel
Hess, B.; Holm, C.; van der Vegt, N.: Osmotic coefficients of atomistic NaCl (aq) force fields. The Journal of Chemical Physics 124 (16), 164509 (2006)
39.
Zeitschriftenartikel
Hess, B.; Leon, S.; van der Vegt, N.; Kremer, K.: Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate. Soft Matter 2 (5), S. 409 - 414 (2006)
40.
Zeitschriftenartikel
Hess, B.; van der Vegt, N. F. A.: Hydration thermodynamic properties of amino acid analogues: A systematic comparison of biomolecular force fields and water models. Journal of Physical Chemistry B 110 (35), S. 17616 - 17626 (2006)
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