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A benchmark for gel structures: bond percolation enables the fabrication of extremely homogeneous gels
Gels are soft-elastic materials consisting of a three-dimensional crosslinked polymer network and liquid filling the space between this network....
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Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study
The interplay between FeC and CO bonding in carboxymyoglobin (MbCO) and the role of potential hydrogen bonding between the CO moiety and the side...
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The first use of [PdBr2(imidazolidin-2-ylidene)(pyridine)] catalysts in the direct C-H bond arylation of C2-substituted furan and thiophene
AbstractN -Heterocyclic carbene (NHC)-linked PEPPSI-type palladium complexes have recently been used in the direct C-H bond arylation of...
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Effect of intramolecular hydrogen-bond formation on the molecular conformation of amino acids
The molecular conformation of the carboxyl group can be crucial for its chemical properties and intermolecular interactions, especially in complex...
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Optimising NMR Spectroscopy Through Method and Software Development
This book provides a comprehensive overview of Nuclear Magnetic Resonance (NMR) theory, its applications, and advanced techniques to improve the...
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Linear Diamides Derivative-Nucleated Biodegradable Poly(ethylene succinate) Polyester: Crystallization Kinetics and Aggregated Structure Manipulated by Hydrogen Bond Interaction
A linear diamides derivative (TMC300) as a nucleating agent (NA) was incorporated into biodegradable poly(ethylene succinate) (PES) to investigate...
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Cross-linking induced thermo-responsive self-healing hydrogel with gel-sol–gel transition constructed on dynamic covalent bond
Based on the favorable biocompatibility, thermo-responsive hydrogels have attracted much attention. Therefore, more and more researchers have focused...
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On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)
The Ruhemann’s Purple (RP) is a chromophore formed from ninhydrin reaction with amines mainly applied to develop latent fingerprints in forensic...
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Preparation of hyperbranched polyurethane acrylates and their properties in UV curable nano-SiO2 composite coatings for PET optical film
Polyethylene terephthalate (PET) films have been widely applied in the display industry. However, there is a problem in effectively protecting and...
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FTIR-ATR analysis of the H-bond network of water in branched polyethyleneimine/TEMPO-oxidized cellulose nano-fiber xerogels
AbstractThe present paper reports a detailed experimental vibrational analysis, performed by Fourier transform infrared spectroscopy in attenuated...
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Effect of hydrogen bond on the mechanism of acyl chloride hydrolysis
On the basis of studying the reactivities of the initial and intermediate compounds in the acyl chloride—water system, methods for controlling the...
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Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O–H···N Bond
AbstractModel molecular systems structurally similar to the transition state of the limiting step of the hydrolysis of cephalosporin antibiotics by...
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General Introduction
This thesis investigated the nature of ultralong Csp3–Csp3 bonds beyond 1.8 Å by experimental and theoretical studies and revealed that such C–C...
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DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)
Density functional theory calculations are performed to determine the effect of cation- π and intramolecular hydrogen bond (IMHB) interactions on each...
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Molecular dynamics and experimental studies of the dependence of strain rate on the indentation deformation of polycarbonate
The deformation behavior ( i.e. , yield strength) of engineering polymers is known to be strongly dependent on the strain rate. Among these polymers,...
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Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine
Ab initio calculations have been performed for the complexes of TH 3 F (T=C, Si, and Ge) with pyridine and its alkali derivatives to study the...
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Advanced Models of Bonding
In this chapter, we’ll take the models that we first constructed in Chap. 8 and build upon them to address their...
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Optimization of Surface Treatments for Improving Adhesion of UHMWPE Nonwoven Composite with Dissimilar Materials
The ultra-high molecular weight polyethylene (UHMWPE) is one of the lightest weight polymeric material used for ballistic and blast protection. But...
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Synthesis and exploring the excited-state PES of photochromic hydrogen bond-assembled [2]rotaxane based on 1,3-Diazabicyclo-[3.1.0]hex-3-enes
Here, the synthesis of photochromic hydrogen bond-assembled [2]rotaxanes using bis-fumarate as a thread for the first time is reported. In fact,...
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A MODEL OF HYDROGEN BOND FORMATION BETWEEN THE MOLECULES IN VAPOR AND LIQUID
AbstractA model for the interaction between neutral molecules in amorphous isotropic environment is considered. The intermolecular interaction energy...
