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: Vishal Dadhich, Viktor Klippenstein, Marvin Bernhardt, Imke Murschel, B. Shadrack Jabes, Cahit Dalgicdir, Swaminath Bharadwaj, Nico van der Vegt, Angelina Folberth, Ellen Bruce, Edder J. García.
From left to right: Vishal Dadhich, Viktor Klippenstein, Marvin Bernhardt, Imke Murschel, B. Shadrack Jabes, Cahit Dalgicdir, Swaminath Bharadwaj, Nico van der Vegt, Angelina Folberth, Ellen Bruce, Edder J. García.

New Publications:

C. Dalgicdir, N.F.A. van der Vegt

Improved Temperature Behavior of PNIPAM in Water with a Modified OPLS Model

J. Phys. Chem. B 123, 3875-3883 (2019) DOI

E.E. Bruce, P.T. Bui, B.A. Rogers, P.S. Cremer, N.F.A. van der Vegt

Nonadditive Ion Effects Drive Both Collapse and Swelling of Thermoresponsive Polymers in Water

J. Am. Chem. Soc. 141, 6609-6616 (2019) DOI

G. Deichmann, N.F.A. van der Vegt

Conditional Reversible Work Coarse-Grained Models with Explicit Electrostatics—An Application to Butylmethylimidazolium Ionic Liquids

J. Chem. Theory Comput. 15, 1187-1198 (2019) DOI