… the molecular mechanisms and … the solvation properties of biomolecules related to their
functions. The replica RISM-KH-VM molecular solvation theory predicts and explains the structure…

… will describe how confined water molecules causes a very long solvation time in a 100−1000
ps time scale. We will then briefly outline the current theoretical understanding of the slow …

… , the underlying molecular mechanisms by which … molecular basis of the recalcitrance forces
within the PCW, we have recently employed the 3D-RISM-KH molecular theory of solvation …

… RISM-KH molecular theory of solvation with DFT electronic structure … supramolecular solute
and solvent is accounted for analytically within the 3D-RISM-KH molecular theory of solvation…

… Noncovalent interactions of solvent molecules with supramolecular host-guest are described
as host-guest solvation, which critically affects the thermodynamics and kinetics of the …

… solution and thus contain solvation effects that are not fully … expected to have an almost
complete solvation shell, this is in … Therefore, our theoretical results are shifted with respect to …

… shell of dipolar solvent molecules around this dye in the … excited state by the solvation with
dipolar molecules and its impact on … N-phenolbetaine dye 2 (left, for structure see Figure 2). …

… supramolecular polymers leads to the possibility of amplifying these solute–solvent effects
and will shed light on extremely subtle solvation … solute molecules to form the supramolecular …

… through density functional theory (DFT) calculations and molecular dynamics (MD) …
supramolecular structures were optimized by adopting the combined discrete/continuum solvation …

… governs the overall strength and structure found in these particular supramolecular systems.
We employed ab initio molecular orbital theory along with variational energy decomposition …