Vibrational spectroscopy by means of first‐principles molecular dynamics simulations

E Ditler, S Luber - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

[HTML][HTML] Experimental and simulation-based characterization of surfactant adsorption layers at fluid interfaces

E Schneck, J Reed, T Seki, Y Nagata… - Advances in Colloid and …, 2024 - Elsevier
Adsorption of surfactants to fluid interfaces occurs in numerous technological and daily-life
contexts. The coverage at the interface and other properties of the formed adsorption layers …

Ions Speciation at the Water–Air Interface

T Seki, CC Yu, KY Chiang, A Greco, X Yu… - Journal of the …, 2023 - ACS Publications
In typical aqueous systems, including naturally occurring sweet and salt water and tap water,
multiple ion species are co-solvated. At the water–air interface, these ions are known to …

Lipid-driven condensation and interfacial ordering of FUS

S Chatterjee, D Maltseva, Y Kan, E Hosseini… - Science …, 2022 - science.org
Protein condensation into liquid-like structures is critical for cellular compartmentalization,
RNA processing, and stress response. Research on protein condensation has primarily …

The Surface of Colloidal Metal–Organic Framework Nanoparticles Revealed by Vibrational Sum Frequency Scattering Spectroscopy

AN Mapile, MA LeRoy, K Fabrizio, LF Scatena… - ACS …, 2024 - ACS Publications
Solvation shells strongly influence the interfacial chemistry of colloidal systems, from the
activity of proteins to the colloidal stability and catalysis of nanoparticles. Despite their …

Does the sum-frequency generation signal of aromatic C–H vibrations reflect molecular orientation?

F Matsumura, CC Yu, X Yu, KY Chiang… - The Journal of …, 2023 - ACS Publications
Organic molecules with aromatic groups at the aqueous interfaces play a central role in
atmospheric chemistry, green chemistry, and on-water synthesis. Insights into the …

True origin of amide I shifts observed in protein spectra obtained with sum frequency generation spectroscopy

KY Chiang, F Matsumura, CC Yu, D Qi… - The Journal of …, 2023 - ACS Publications
Accurate determination of protein structure at interfaces is critical for understanding protein
interactions, which is directly relevant to a molecular-level understanding of interfacial …

Molecular interactions between amino silane adhesion promoter and acrylic polymer adhesive at buried silica interfaces

JS Andre, J Grant, E Greyson, X Chen, C Tucker… - Langmuir, 2022 - ACS Publications
In this study, the influence of an amino silane (3-(2-aminoethylamino)-
propyldimethoxymethylsilane, AEAPS) on the interfacial structure and adhesion of butyl …

Sum-Frequency Generation Spectroscopy of Aqueous Interfaces: The Role of Depth and Its Impact on Spectral Interpretation

AP Fellows, AD Duque, V Balos… - The Journal of …, 2024 - ACS Publications
Vibrational sum-frequency generation (SFG) has become a dominant technique in the study
of molecular interfaces owing to its capabilities for molecular recognition and specificity to …

Influence of the hydrogen-bonding environment on vibrational coupling in the electrical double layer at the silica/aqueous interface

S Parshotam, B Rehl, F Busse, A Brown… - The Journal of …, 2022 - ACS Publications
Vibrational spectroscopy is a powerful tool for determining the local hydrogen-bonding
environment. However, vibrational coupling present in H2O makes it difficult to relate …