Development of a solvent-polarizable three-dimensional reference interaction-site model theory.

Clicks: 264
ID: 101324
2020
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Emerging

Ranked #60 of 129 articles by views in The Journal of Chemical Physics

Most read Least read

Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 129 in total.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site model theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.
Reference Key
yoshida2020developmentthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Yoshida, Norio;Yamaguchi, Tsuyoshi;
Journal The Journal of Chemical Physics
Year 2020
DOI
10.1063/5.0004173
URL
Keywords
rosmarinic acid serum albumin std-nmr caffeic acid salvianic acid

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.