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:

M. Dallavalle, N.F.A. van der Vegt

Evaluation of mapping schemes for systematic coarse graining of higher alkanes

Phys. Chem. Chem. Phys. 19, 23034-23042 (2017) DOI

C. Dalgicdir, F. Rodríguez-Ropero, N.F.A. van der Vegt

Computational Calorimetry of PNIPAM Cononsolvency in Water/Methanol Mixtures

J. Phys. Chem. B. 121, 7741–7748 (2017) DOI

D. Nayar, A. Folberth, N.F.A. van der Vegt

Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry

Phys. Chem. Chem. Phys. 19, 18156-18161 (2017) DOI