Computational Physical Chemistry
The institute Computational Physical Chemistry is embedded in the department of chemistry. It is part of the excellence cluster Smart Interfaces and was founded in March 2009. Our research focuses on modeling of molecular liquids, complex fluids, and soft materials in bulk and at interfaces under equilibrium and nonequilibrium conditions.
We use molecular simulation approaches, and develop new computational methods and molecular models that can be linked in hierarchical simulations which span several orders of magnitude in time and length scales.
David Rosenberger, Nico van der Vegt, Claudia Herbers, Valentina Marcon, Imke Murschel, Pim Schravendijk, Fereshte Taherian-Tabasi, Timir Hajari, Emiliano Brini, Pritam Ganguly, Francisco Rodriguez
P. Ganguly, N.F.A. van der Vegt
Convergence of Sampling Kirkwood−Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations
J. Chem. Theory Comput. 2013, 9, 1347−1355 DOI
L. Chen, C. Li, N.F.A. van der Vegt, G.K. Auernhammer, E. Bonaccurso
Initial Electrospreading of Aqueous Electrolyte Drops
Phys. Rev. Letters 110, 026103 (2013) DOI:
F. Taherian, V. Marcon, and N.F.A. van der Vegt
What Is the Contact Angle of Water on Graphene?
Langmuir 29, 1457−1465 (2013) DOI
F. Rodrıguez-Ropero and N.F.A. van der Vegt
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush
Faraday Discuss., 160, 297–309 (2013)DOI:
E. Brini, E.A. Algaer, P. Ganguly, C. Li, F. Rodrıguez-Ropero and N.F.A. van der Vegt
Systematic coarse-graining methods for soft matter simulations – a review
Soft Matter, 9, 2108 (2013) DOI:
E. Brini, C.R. Herbers, G. Deichmann, N.F.A. van der Vegt
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems
Phys. Chem. Chem. Phys., 14, 11896–11903 (2012)
We have open positions for students or postdocs interested in multiscale simulations of complex fluids