Continuum vs. atomistic approaches to computational spectroscopy of solvated systems
Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …
theoretical approaches to this problem, continuum and atomistic solvation models have …
Multiple facets of modeling electronic absorption spectra of systems in solution
In this Perspective, we outline the essential physicochemical aspects that need to be
considered when building a reliable approach to describe absorption properties of solvated …
considered when building a reliable approach to describe absorption properties of solvated …
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in
diluted aqueous solutions. In particular, we exploit a fully polarizable quantum …
diluted aqueous solutions. In particular, we exploit a fully polarizable quantum …
Synthesis, characterization, and application of starch-based adhesives modified with itaconic acid and N-hydroxyethyl acrylamide
J **, L Cheng, C Chen, Z Li, Y Hong, C Li… - Industrial Crops and …, 2023 - Elsevier
A renewable, biodegradable, formaldehyde-free starch-based adhesive was prepared by
grafting itaconic acid (IA) and N-hydroxyethyl acrylamide (HEAA) onto corn starch. The …
grafting itaconic acid (IA) and N-hydroxyethyl acrylamide (HEAA) onto corn starch. The …
Effect of different initiators on the properties of diacetone acrylamide grafted starch-based adhesive
D Wu, L Cheng, P Ma, Y Hong, Z Li, C Li, X Ban… - International Journal of …, 2024 - Elsevier
Environmentally friendly and non-toxic bio-based adhesives are emerging as the most
promising substitutes for petroleum-based adhesives, attracting increasing attention. This …
promising substitutes for petroleum-based adhesives, attracting increasing attention. This …
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated
The origin of the peculiar amide spectral features of proteins in aqueous solution is
investigated, by exploiting a combined theoretical and experimental approach to study UV …
investigated, by exploiting a combined theoretical and experimental approach to study UV …
Nonadiabatic vibrational resonance Raman spectra from quantum dynamics propagations with LVC models. Application to thymine
Q Xu, D Aranda, M Yaghoubi Jouybari… - The Journal of …, 2022 - ACS Publications
We present a viable protocol to compute vibrational resonance Raman (vRR) spectra for
systems with several close-lying and potentially coupled electronic states. It is based on the …
systems with several close-lying and potentially coupled electronic states. It is based on the …
Absorption properties of large complex molecular systems: the DFTB/fluctuating charge approach
We report on the first formulation of a novel polarizable QM/MM approach, where the density
functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The …
functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The …
Theoretical sum frequency generation spectra of protein amide with surface-specific velocity–velocity correlation functions
Vibrational sum frequency generation (vSFG) spectroscopy is widely used to probe the
protein structure at interfaces. Because protein vSFG spectra are complex, they can only …
protein structure at interfaces. Because protein vSFG spectra are complex, they can only …
Uv-resonance Raman spectra of systems in complex environments: A multiscale modeling applied to doxorubicin intercalated into dna
UV-Resonance Raman (RR) spectroscopy is a valuable tool to study the binding of drugs to
biomolecular receptors. The extraction of information at the molecular level from …
biomolecular receptors. The extraction of information at the molecular level from …