Results 171 to 180 of about 2,160,501 (327)

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

Using Adaptive Surrogate Models to Accelerate Multi-Objective Design Optimization of MEMS. [PDF]

open access: yesMicromachines (Basel)
Nazari A   +5 more
europepmc   +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

Ammonia Vapor-Induced Pseudomorphic Transformation of Mesoporous TiO<sub>2</sub> Sol-Gel Coatings. [PDF]

open access: yesACS Omega
Bors AM   +7 more
europepmc   +1 more source

Alcoholic Compounds–Physical Properties and Classification Categories, Including Monohydric, Dihydric, Polyhydric and Carbohydrate Derivatives

open access: yesChemPhysChem, EarlyView.
The refractive index, static electric constant, and ET(30) polarity of monohydric and polyhydric alcohols, as well as carbohydrates, are determined by the complex interplay between the concentrations of CH and COH bonds. Correlation of the refractive index of carbohydrates as a function of the molar concentration of the constituting CH bonds, NCH ...
Stefan Spange   +2 more
wiley   +1 more source

Fully Hyperbolic Neural Networks: A Novel Approach to Studying Aging Trajectories. [PDF]

open access: yesIEEE J Biomed Health Inform
Ramirez H   +9 more
europepmc   +1 more source

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