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.

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