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.

New Publications:

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

Application of the 2PT Model to Understanding Entropy Change in Molecular Coarse-Graining

Soft Materials, (2020) DOI

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