Non-equilibrium work switching simulations and Jarzynski's equation are a reliable method for computing free energy differences, Δ A low→ high, between two levels of theory, such as …
E Heid, PA Hunt, C Schröder - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6- oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated …
E Heid, C Schröder - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
This study presents the large scale computer simulations of two common fluorophores, N- methyl-6-oxyquinolinium betaine and coumarin 153, in five polar or ionic solvents. The …
We present large scale polarizable simulations of mixtures of the ionic liquids 1-ethyl-3- methylimidazolium trifluoromethanesulfonate and 1-ethyl-3-methylimidazolium dicyanamide …
E Heid, P Honegger, D Braun, A Szabadi… - The Journal of …, 2019 - pubs.aip.org
The bioprotective nature of monosaccharides and disaccharides is often attributed to their ability to slow down the dynamics of adjacent water molecules. Indeed, solvation dynamics …
The composition dependent local environment of three organic dyes in binary mixtures of a room temperature ionic liquid (1-methyl-3-pentylimidazolium bromide,[pmim][Br]) and water …
E Heid, W Moser, C Schröder - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
The time-dependent fluorescence of a chromophore can be calculated from either nonequilibrium simulations, or, as long as linear response theory holds true, from …
E Heid, S Schmode, P Chatterjee… - Physical Chemistry …, 2019 - pubs.rsc.org
The inclusion of explicit polarization in molecular dynamics simulation has gained increasing interest during the last several years. An understudied area is the role of …
E Heid, C Schröder - The Journal of Physical Chemistry B, 2017 - ACS Publications
The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6 …