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Tailoring of Polymer Surfaces with Monotype Functional Groups of Variable Density Using Chemical and Plasma Chemical Processes
Polymer surfaces were modified in low-pressure glow discharge plasmas for introduction of monotype functional groups of different type and...
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Chemical Reaction Engineering and Kinetics
This chapter on Chemical Reaction Engineering and Kinetics starts with Sect. 6.1, which includes an introduction and a description of chemical...
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The Valence XPS Structure and the Nature of Chemical Bond in CmO2
AbstractIn the approximation of the relativistic discrete variation method, the valence X-ray photoelectron spectrum of CmO 2 was calculated, and...
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Variational autoencoder-based chemical latent space for large molecular structures with 3D complexity
The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be...
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Influence of Chemical Structure of Fluorinated Surfactants on the Air/Water Interface Properties
The formation heats for a number of gemini fluorocarbon surfactants have been estimated using density functional theory (DFT), the values of...
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Quantum-Chemical Study of the Structure of Amidinyltetramethoxycarbonylcyclopentadiene and Its Hg(II) and Tl(I) Complexes
AbstractIt has been shown by DFT CAM-B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p)/SDD calculations that the polydentate...
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Nature of the Pt–Os Chemical Bond in Nanoalloys
AbstractThe electronic structure of Os 0.5 Pt 0.5 bimetallic nanoalloys is studied by X-ray photoelectron spectroscopy and X-ray absorption...
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Electronic Structure and Nature of Chemical Bonds in BkO2
AbstractThe first calculations of the electronic structure and X-ray photoelectron spectrum (XPS) of valence electrons of BkO 2 in the 0 to ~50 eV...
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Influence of Chemical Structure of Molecules on Blood–Brain Barrier Permeability on the Pampa Model
2D PLS QSPR models for analyzing substance permeability across the blood-brain barrier (BBB) using PAMPA (artificial membrane permeability assay) are...
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New Trends in Chemical Identification Methodology
AbstractThe main techniques, approaches, methods, and information products used in recent years for the identification of chemical compounds are...
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QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning
Previous studies have shown that the three-dimensional (3D) geometric and electronic structure of molecules play a crucial role in determining their...
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Splitting chemical structure data sets for federated privacy-preserving machine learning
With the increase in applications of machine learning methods in drug design and related fields, the challenge of designing sound test sets becomes...
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Chemical Nuclear Polarization during the Photoreduction of Anthraquinones
AbstractThe mechanism and products of the photoreaction of 2-isopropyl-9,10-anthraquinone ( 1 ) with ethanol have been established. An analysis of the...
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Studying Chemical Composition, Structure, and Mechanical Properties EP648 Alloy Fabricated by Deformation, Lost Wax Casting, and Selective Laser Sintering
This article analyzes the chemical composition, structure, and mechanical properties of heat resistant nickel alloy, grade EP648, fabricated by...
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Distinct chemical environments in biomolecular condensates
Diverse mechanisms have been described for selective enrichment of biomolecules in membrane-bound organelles, but less is known about mechanisms by...
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Chemical bonding and electronic properties along Group 13 metal oxides
ContextThe present work provides a systematic theoretical analysis of the nature of the chemical bond in Al 2 O 3 , Ga 2 O 3 , and In 2 O 3 group 13 cubic...
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Development of Thermo-chemical Treatment with Computational Techniques
Computer-aided reproduction of thermo-chemical treatment processes and phenomena helps to predict the properties of materials with a considerable...
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Quantum Chemical Topology: on Bonds and Potentials
In this essay-like review two different aspects of the “Quantum Chemical Topology” (QCT) approach are critically discussed at great length. One is...
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Chemical Aspects of Halide Perovskite Nanocrystals
Halide perovskite nanocrystals (HPNCs) are currently among the most intensely investigated group of materials. Structurally related to the bulk...
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Effects of UV irradiation of TEMPO-oxidized cellulose nanofibril/water dispersions on chemical structure, molar mass, and morphology
A commercial TEMPO-oxidized cellulose (TOC) and three laboratory-made TOC samples prepared under different conditions were converted to aqueous 0.4%...
