Computational Physical Chemistry

Computational Physical Chemistry

Welcome to the Computational Physical Chemistry Group

Our research focuses on understanding solvation and molecular interactions in aqueous interfacial environments using statistical mechanics and state-of-the-art molecular simulation methods. We develop computational methods for deriving supra-atomic coarse-grained models for multiscale simulations of molecular and macromolecular systems.

From left to right: Marco Dallavalle, Imke Murschel, Nico van der Vegt, Divya Nayar, Angelina Folberth, Cahit Dalgicdir, Ellen Bruce, Gregor Deichmann, David Rosenberger, Francisco Rodríguez-Ropero, Marvin Bernhardt, Kaustubh Rane
From left to right: Marco Dallavalle, Imke Murschel, Nico van der Vegt, Divya Nayar, Angelina Folberth, Cahit Dalgicdir, Ellen Bruce, Gregor Deichmann, David Rosenberger, Francisco Rodríguez-Ropero, Marvin Bernhardt, Kaustubh Rane

New Publications:

F. Taherian, V. Macron, E. Bonaccurso, N.F.A. van der Vegt

Vortex formation in coalescence of droplets with a reservoir using molecular dynamics simulation

J. Colloid Interface Sci. 479, 189-198 (2016) DOI

N.F.A. van der Vegt, K. Haldrup, S. Roke, J. Zheng, M. Lund, H.J. Bakker

Water-Mediated Ion Pairing: Occurrence and Relevance

Chem. Rev. DOI: 10.1021/acs.chemrev.5b00742 (2016) DOI

K. Rane, N.F.A. van der Vegt

Understanding the influence of capillary waves on solvation at the liquid-vapor interface

J. Chem. Phys. 144, 114111 (2016) DOI