نتایج جستجو برای: using solvent

تعداد نتایج: 3423850  

Journal: :Australian Journal of Chemistry 2022

Solvatochromic behaviours of triazine substituted dyes were evaluated using a novel approach derived from the red shift index (RsI) and associated solvation energy (ASE). These parameters used to describe trends dye–solvent interactions based on their polarity changes. The concept demonstrates effect substituent changes scaffold induced solvent as solvated go through HOMO–LUMO (highest occupied...

Journal: :Physical chemistry chemical physics : PCCP 2014
C Ruben Vosmeer Karin Kiewisch Karlijn Keijzer Lucas Visscher Daan P Geerke

Recently we reported a combined QM/MM approach to estimate condensed-phase values of atomic polarizabilities for use in (bio)molecular simulation. The setup relies on a MM treatment of the solvent when determining atomic polarizabilities to describe the response of a QM described solute to its external electric field. In this work, we study the effect of using alternative descriptions of the so...

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