Results 191 to 200 of about 2,038,050 (333)

Solvation Structure and Dynamics of the Thiocyanate Anion in mixed N,N‐Dimethylformamide‐Water Solvents: A Molecular Dynamics Approach

open access: yesChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The solvation structure and dynamics of the SCN− anion in mixed N, N‐Dimethylformamide (DMF)‐water liquid solvents is investigated using classical molecular dynamics simulations. A preferential solvation of SCN− by the water molecules is observed in the first hydration shell, followed by a second shell consisting by both DMF and water molecules.
Ioannis Skarmoutsos, Ilias G. Karvounis
wiley   +1 more source

Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones

open access: yesChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Anisotropy factor spectra for the weak n→π*‐type A‐band of chiral ketones cannot be described within the Franck–Condon approximation. Thus, we present such spectra computed by accounting for Herzberg–Teller corrections and compare them to experiments for fenchone, camphor and 3MCP to describe chiroptical properties of these molecules in the mid to near
Leon A. Kerber   +5 more
wiley   +1 more source

Home - About - Disclaimer - Privacy