Department of

Computational Biological Chemistry

FWF P28556-N34: Computational solvation dynamics of oxyquinolines in various solvents

grant holderChristian Schröder
funding period02/2016 - 08/2019


Solvation dynamics is one key aspect of any chemical reaction. The spectral response of a solvatochromic solute on laser excitation, the so-called time-dependent Stokes shift, provides crucial information on the solute photoreactivity and the solvent reorganization. We perform a novel approach for computational solvation dynamics, combining quantum-mechanical calculations, (non-)equilibrium polarizable MD simulations and free energy calculations in order to address solute and solvent effects on the Stokes shift.

Additionally, this project differs from previous attempts in literature by using chemical substitutions of the solute to model the charge distributions and their effect on the solvent. In close cooperation with Prof. Ernsting from Humboldt university of Berlin we will directly juxtapose computational and experimental data allowing for

  • the decomposition of individual solvent contributions,
  • the detection of ultrafast components which are at the limit of experimental resolution
  • and the rationalization of electronic effects of solutes in a manner that has not been realized so far.


Solvation dynamics: Improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models
E. Heid, S. Schmode, P. Chatterjee, A. MacKerell and C. Schröder
Phys. Chem. Chem. Phys. (2019), 21, 17703-17710
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
D. Bedrov, J.-P. Piquemal, O. Borodin, A. MacKerell, B. Roux and C. Schröder
Chem. Rev. (2019), 119, 7940-7995
Evaluating excited state atomic polarizabilities of chromophores
E. Heid, P. Hunt and C. Schröder Phys. Chem. Chem. Phys. (2018), DOI: 10.1039/C7CP08549D
On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes
Esther Heid, Wanda Moser, C. Schröder, PHYS. CHEM. CHEM. PHYS. (2017), 19, 10940
Computational solvation dynamics of oxyquinolinium betaine linked to trehalose
Esther Heid and Christian Schröder, J. CHEM. PHYS. (2016), 145, 164507
Imprint: (as stipulated by Austrian law, MedienG 2005): S. Boresch / C. Schröder,
Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria