nonequilibrium solvation
Recently Published Documents

TOTAL DOCUMENTS

64
(FIVE YEARS 0)

H-INDEX

26
(FIVE YEARS 0)
Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Novel nonequilibrium solvation theory for calculating the solvatochromic Stokes shift by State-specific TD-DFT

2019 ◽  
Vol 732 ◽  
pp. 136640 ◽  
Author(s):  
Yingli Su ◽  
Haisheng Ren ◽  
Xiangyuan Li
Keyword(s):  
Stokes Shift ◽  
Td Dft ◽  
Nonequilibrium Solvation ◽  
Solvation Theory

scholarly journals On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes

2017 ◽  
Vol 19 (17) ◽  
pp. 10940-10950 ◽  
Author(s):  
Esther Heid ◽  
Wanda Moser ◽  
Christian Schröder
Keyword(s):  
Linear Response ◽  
Solvation Dynamics ◽  
Gaussian Statistics ◽  
Nonequilibrium Solvation

Gaussian statistics and linear response predictions of the nonequilibrium solvation dynamics are tested for numerous solute/solvent combinations.

Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamics

2017 ◽  
Vol 19 (48) ◽  
pp. 32242-32252 ◽  
Author(s):  
Ting-Jun Bi ◽  
Long-Kun Xu ◽  
Fan Wang ◽  
Mei-Jun Ming ◽  
Xiang-Yuan Li
Keyword(s):  
Continuum Model ◽  
Dft Method ◽  
Polarizable Continuum Model ◽  
Equilibrium Thermodynamics ◽  
Excitation Energies ◽  
Td Dft ◽  
Nonequilibrium Solvation ◽  
Solvent Polarization ◽  
Polarizable Continuum ◽  
State Charge

Nonequilibrium solvation effects need to be treated properly in the study of electronic absorption processes of solutes since solvent polarization is not in equilibrium with the excited-state charge density of the solute.

Spectral Shift of π→π* Transition forp-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy

2014 ◽  
Vol 27 (2) ◽  
pp. 181-188 ◽  
Author(s):  
Jian Li ◽  
Hai-sheng Ren ◽  
Jian-yi Ma ◽  
Xiang-yuan Li
Keyword(s):  
Solvation Energy ◽  
Spectral Shift ◽  
Nonequilibrium Solvation

Nonequilibrium solvation energy by means of constrained equilibrium thermodynamics and its application to self-exchange electron transfer reactions

2010 ◽  
Vol 12 (6) ◽  
pp. 1341-1350 ◽  
Author(s):  
Xiang-Yuan Li ◽  
Quan-De Wang ◽  
Jing-Bo Wang ◽  
Jian-Yi Ma ◽  
Ke-Xiang Fu ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Solvation Energy ◽  
Transfer Reactions ◽  
Equilibrium Thermodynamics ◽  
Electron Transfer Reactions ◽  
Constrained Equilibrium ◽  
Nonequilibrium Solvation
Load More ...
Sign in / Sign up

Export Citation Format

Share Document