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.

Conference Announcement

  • Osmolyte and cosolvent effects in stimuli-responsive soft matter systems

    DIGITAL EVENT / CONFERENCE (25-26 February 2021)

    Over the past few years, there have been many exciting new developments that have contributed enormously to the understanding of the mechanism of osmolytes and cosolvents in stimuli-responsive soft matter systems, including gels, brushes, nano-particles, and so on. This meeting brings together experts in the fields of experiment, theory, and simulation to discuss these developments.

    Learn more.

New Publications:

S. Bharadwaj, D. Nayar, C. Dalgicdir, N.F.A. van der Vegt

A cosolvent surfactant mechanism affects polymer collapse in miscible good solvents

Communications Chemistry Vol. 3,165 (2020) DOI

E.E. Bruce, H.I. Okur, S. Stegmaier, C.I. Drexler, B.A. Rogers, N.F.A. van der Vegt, S. Roke, P. S. Cremer

Molecular Mechanism for the Interactions of Hofmeister Cations with Macromolecules in Aqueous Solution

J. Am. Chem. Soc. 142, 45 19094–19100 (2020) DOI

P. Ganguly, J. Polak, N.F.A. van der Vegt, J. Heyda, J.E. Shea

Protein Stability in TMAO and Mixed Urea−TMAO Solutions

J. Phys. Chem. B, 124, 6181−6197 (2020) DOI