scholarly journals Time-Resolved Probing of the Nonequilibrium Structural Solvation Dynamics by the Time-Dependent Stokes Shift

2020 ◽  
Vol 124 (27) ◽  
pp. 5717-5722
Author(s):  
Henning Kirchberg ◽  
Michael Thorwart
Keyword(s):  
Stokes Shift ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Time Resolved

Combining non-equilibrium simulations and coarse-grained modelling allows for a fine-grained decomposition of solvation dynamics

2016 ◽  
Vol 18 (45) ◽  
pp. 30954-30960 ◽  
Author(s):  
Michael Schmollngruber ◽  
Daniel Braun ◽  
Othmar Steinhauser
Keyword(s):  
Ionic Liquids ◽  
Stokes Shift ◽  
Time Dependent ◽  
Coarse Grained ◽  
Solvation Dynamics ◽  
Fine Grained ◽  
Non Equilibrium

The time-dependent Stokes shift is shown to be a localized and short-ranged effect in ionic liquids.

scholarly journals Solvation Dynamics Studied by Picosecond Fluorescence: Microscopic Reorientation and Longitudinal Relaxation of the Solvent

1990 ◽  
Vol 10 (5-6) ◽  
pp. 413-429 ◽  
Author(s):  
A. Declémy ◽  
C. Rulliére ◽  
Ph. Kottis
Keyword(s):  
Time Dependent ◽  
Solvation Dynamics ◽  
Specific Interactions ◽  
Longitudinal Relaxation Time ◽  
Time Resolved ◽  
Different Temperatures ◽  
Reorientation Time ◽  
Longitudinal Relaxation ◽  
Solvent Molecules ◽  
Alcohol Solvents

The dynamics of the Time-Dependent Fluorescence Shift (TDFS) of a rigid polar excited probe dissolved in alcohol solvents at different temperatures have been studied by picosecond time-resolved spectroscopy. The results are compared to previously published results on well characterized polar systems. These results show that solvation dynamics in such systems are strongly scaled by the microscopic (singleparticle) reorientation time τM of the solvent molecules and/or by the (macroscopic) longitudinal relaxation time τL of the solvent. The key point governing this scaling is the relative interaction between the solvent molecules and the probe compared to the interaction between the solvent molecules. It is also shown that specific interactions, such as hydrogen bonded-complex formation, may play an important role.

scholarly journals Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models

2019 ◽  
Vol 21 (32) ◽  
pp. 17703-17710 ◽  
Author(s):  
Esther Heid ◽  
Stella Schmode ◽  
Payal Chatterjee ◽  
Alexander D. MacKerell ◽  
Christian Schröder
Keyword(s):  
Force Field ◽  
Stokes Shift ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Empirical Force Field ◽  
Induced Dipoles

The inclusion of polarizability slows down the computed solvation dynamics due to interactions of induced dipoles, improving agreement to experiment.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICS

2004 ◽  
Vol 03 (01) ◽  
pp. 117-144 ◽  
Author(s):  
AKIRA YOSHIMORI
Keyword(s):  
Density Functional ◽  
Nonlinear Effects ◽  
Functional Method ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Chemical Physics ◽  
Functional Theory ◽  
Polar Liquids ◽  
Density Functional Methods ◽  
Functional Methods

This article reviews microscopic development of time dependent functional method and its application to chemical physics. It begins with the formulation of density functional theory. The time dependent extension is discussed after the equilibrium formulation. Its application is explained by solvation dynamics. In addition, it reviews studies of nonlinear effects on polar liquids and simple mixtures.

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