Machine learning (ML) has shown to advance the research field of quantum chemistry in
almost any possible direction and has also recently been applied to investigate the …

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 …

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 …

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 …

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 …

The time-dependent fluorescence of a chromophore can be calculated from either
nonequilibrium simulations, or, as long as linear response theory holds true, from …

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 …

The current computational study investigates the changes in solvation dynamics of water
when introducing hydrophobic side chains to the molecular probe N-methyl-6 …