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Machine learning models for predicting molecular UV–Vis spectra with quantum mechanical properties
Accurate understanding of ultraviolet–visible (UV–vis) spectra is critical for the high-
throughput synthesis of compounds for drug discovery. Experimentally determining UV–vis …
throughput synthesis of compounds for drug discovery. Experimentally determining UV–vis …
UV–Vis spectroscopy in non-destructive testing
Non-destructive testing (NDT) is an analysis technique used by industry to evaluate the
properties of a material, component, structure, or system for characteristic differences or …
properties of a material, component, structure, or system for characteristic differences or …
UV-adVISor: attention-based recurrent neural networks to predict UV–Vis spectra
F Urbina, K Batra, KJ Luebke, JD White… - Analytical …, 2021 - ACS Publications
Ultraviolet–visible (UV–Vis) absorption spectra are routinely collected as part of high-
performance liquid chromatography (HPLC) analysis systems and can be used to identify …
performance liquid chromatography (HPLC) analysis systems and can be used to identify …
Structure and formation mechanism of iodine complexes of nylon model compounds as revealed by X-ray single-crystal structure analysis and density functional …
K Tashiro, M Gakhutishvili, T Takahama - Macromolecules, 2024 - ACS Publications
Nylon 6 and nylon 66 are known to form crystalline complexes with the iodine ions. The
aggregation structure of nylon chains and iodine rods has not yet been clarified in detail …
aggregation structure of nylon chains and iodine rods has not yet been clarified in detail …
[ספר][B] Non-Destructive Material Characterization Methods
Non-Destructive Material Characterization Methods provides readers with a trove of
theoretical and practical insight into how to implement different non-destructive testing …
theoretical and practical insight into how to implement different non-destructive testing …
Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies
In the present work, two new Acridine Derivatives were synthesized and DFT calculations
were carried out to study their molecular structure and spectral properties at B3LYP/MidiX …
were carried out to study their molecular structure and spectral properties at B3LYP/MidiX …
Antioxidant properties of the phorbol: a DFT approach
At first time, Density functional theory (DFT) was used to obtain Bond Dissociation Enthalpy
(BDE), Ionization Potential (IP), Electron Affinities (EA), Highest Occupied Molecular Orbital …
(BDE), Ionization Potential (IP), Electron Affinities (EA), Highest Occupied Molecular Orbital …
Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of …
In the present work, first time the molecular structures of three newly synthesized
azomethine dyes:(1Z)-N-benzylidene-4-((E)-1-(oxim) ethyl) benzenamine (AAFOX-1), 4 …
azomethine dyes:(1Z)-N-benzylidene-4-((E)-1-(oxim) ethyl) benzenamine (AAFOX-1), 4 …
DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro
In the present work, at first, DFT calculations were carried out to study the molecular
structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The …
structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The …
[HTML][HTML] Effects of heat treatment and tea polyphenols on the structure and properties of polyvinyl alcohol nanofiber films for food packaging
J Luo, D Zuo, Z Deng, A Ji, G **a - Coatings, 2020 - mdpi.com
In this study, biodegradable polyvinyl alcohol (PVA) was blended with natural antioxidant
tea polyphenols (TPs) to produce PVA/TP nanofiber films by electrospinning. The effects of …
tea polyphenols (TPs) to produce PVA/TP nanofiber films by electrospinning. The effects of …