Research

Example for PCIS Scheme

Excel file: (How to compute the redox potential by PCIS scheme)

Shown in the supplementary materials in Molecules.

If you use (and/or modify) these data, please refer these publications:

https://www.mdpi.com/1420-3049/24/4/819 (Matsui and Song Molecule 2019)

https://pubs.acs.org/doi/abs/10.1021/ct4002653 (Matsui et al. JCTC 2013)

Data for pKa estimation method

Excel file: (The results for many combinations of method/basis/pcm-model/cavity model).

I have just tried the chemical group of COOH, principal amine (-NH3+), -SH, Phenol, Imidazole, and alcohol. Please refer these publications:

http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00587 (Matsui et al. JCTC 2017)

http://pubs.rsc.org/-/content/articlelanding/2012/cp/c2cp23069k (Matsui et al. PCCP 2012)

I will update the further data.