Solvent dependence of Stokes shift for organic solute–solvent systems: A comparative study by spectroscopy and reference interaction-site model–self-consistent-field theory

2013 ◽  
Vol 139 (9) ◽  
pp. 094503 ◽  
Author(s):  
Katsura Nishiyama ◽  
Yasuhiro Watanabe ◽  
Norio Yoshida ◽  
Fumio Hirata
Keyword(s):  
Stokes Shift ◽  
Interaction Site ◽  
Site Model ◽  
Consistent Field ◽  
Solvent Dependence ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Organic Solute ◽  
Solvent Systems ◽  
Self Consistent Field Theory

A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

2018 ◽  
Vol 20 (43) ◽  
pp. 27272-27279 ◽  
Author(s):  
Ryo Fujiki ◽  
Yukako Kasai ◽  
Yuki Seno ◽  
Toru Matsui ◽  
Yasuteru Shigeta ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Acid Dissociation ◽  
Acid Dissociation Constant ◽  
Interaction Site ◽  
Site Model ◽  
Consistent Field ◽  
Correction Scheme ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

A scheme for quantitatively computing the acid dissociation constant of hydrated molecules is proposed based on 3D-RISM-SCF and LFC methods.

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