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:

E.E. Bruce, N.F.A. van der Vegt

Molecular Scale Solvation in Complex Solutions

J. Am. Chem. Soc. 141, 12948-12956 (2019) DOI

JACS Perspective

D. Rosenberger, N.F.A. van der Vegt

Relative Entropy Indicates an Ideal Concentration for Structure-Based Coarse Graining of Binary Mixtures

Phys. Rev. E 99, 053308 (2019) DOI

S. Bharadwaj, N.F.A. van der Vegt

Does Preferential Adsorption Drive Cononsolvency?

Macromolecules 52, 4131-4138 (2019) DOI