Materials Literature
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An N,N-Dimethylamine ethylimino-appended triazole-linked calix[4]arene conjugate, L, has been synthesized and characterized, and its Cd(2+) complex has been isolated and characterized. The structure of [CdL] was established by computational calculation using B3LYP/LANL2DZ. Time-dependent density functional theory calc…
The effects of confinement on water clusters inside nonmetallic carbon nanotubes with radii ranging between 4 and 7.5 Å have been computationally investigated by means of global optimization and finite temperature simulations. The water–water interaction is described by the TIP4P rigid body potential, and a Lennard-Jo…
Stem cells hold significant promise for regeneration of tissue defects and disease-modifying therapies. Although numerous promising stem cell approaches are advancing in clinical trials, intraoperative stem cell therapies offer more immediate hope by integrating an autologous cell source with a well-established surgic…
Abstract Interfacial doping in organic semiconductors (OSs) is an important technique to achieve efficient organic electronic devices. In this paper, we discuss how the charge injection into an OS can be enhanced by the insertion of a thin interfacial layer or an electrically doped OS layer between an electrode and an…
The objective of this article is to introduce the tools to analyze the contrast imaging problem in Nuclear Magnetic Resonance. Optimal trajectories can be selected among extremal solutions of the Pontryagin Maximum Principle applied to this Mayer type optimal problem. Such trajectories are associated to the question o…
PURPOSE: To evaluate the maximum performance gain that can theoretically be achieved with differential phase contrast computed tomography (PCT) compared with absorption-based CT, applied to in vivo medical imaging. METHODS: We develop a mathematical framework for analyzing the performance of PCT relative to CT under i…
The generalized multicomponent short-range order (GM-SRO) parameter has been adapted for the characterization of short-range order within the highly chemically and spatially resolved three-dimensional atomistic images provided by the microscopy technique of atom-probe tomography (APT). It is demonstrated that, despite…
This study aims at characterizing the nanostructure and microstructure and the mechanical behavior of asphalt clay nanocomposites. To this end, various atomic force microscopy (AFM) techniques (i.e., tapping mode imaging, force spectroscopy, and nanoindentation) and X-ray diffraction (XRD) experiments were conducted o…
We have shown that far-infrared (FIR) spectroscopy is a sensitive probe for detecting the anion-cation interaction strength in imidazolium-based ionic liquids (ILs). Supported by density functional theory (DFT) calculations of frequencies and energies for large IL aggregates, it is observed that frequency shifts stem…
Ultrafast nonlinear optical (NLO) properties of four novel Corroles in the visible spectral range (660–800 nm) were evaluated using picosecond Z-scan technique. Ultrafast excited state dynamics have also been appraised with picosecond (ps) and femtosecond (fs) degenerate pump–probe techniques using excitation waveleng…
We study a poly(ethylene oxide)-based Na single ion conductor using molecular dynamics simulation (MD). The simulations are carried out with a nonpolarizable united-atom force field with scaled partial charges. This is the first time a force field is assembled for such system, and the model is consistent with experime…
Abstract This review is focused on understanding of the charge‐transport physics of high‐mobility organic semiconductors at a molecular level. We review recent high‐mobility small‐molecule and conjugated polymer materials with a focus on crystalline materials that have been able to exceed mobilities of 0.5–1 cm2/V s.…
Nine silver(I) complexes bearing the phenylethynide ligand and different ancillary anions, namely, double salts AgC≡CPh·AgNO 3 ( 1 ), 2AgC≡CPh·AgNO 3 ( 2 ), [Ag 5 (C≡CPh) 4 (DMSO) 2 ]X [X = BF 4 ( 3A ), ClO 4 ( 3B ), PF 6 ( 3C ), AsF 6 ( 3D ), SbF 6 ( 3E )], 2AgC≡CPh·5AgO 2 CCF 3 ·4DMSO ( 4 ), and a triple salt 10AgC≡…
An analytical model is presented for the analysis of multilayer wire media loaded with 2-D arrays of thin material terminations, characterized in general by a complex surface conductivity. This includes the cases of resistive, thin metal, or graphene patches and impedance ground planes. The model is based on the nonlo…
In this study, a new TiO 2 -based photocatalyst with both B doping and Bi 2 O 3 coupling (Bi 2 O 3 /TiO 2– x B x ) was synthesized to degrade pentachlorophenol under visible light (λ > 420 nm) irradiation. The resulting Bi 2 O 3 /TiO 2– x B x sample exhibited much higher photocatalytic performance than the counterpart…
Temperature dependencies of stimulated emission cross section for Nd:YAG, Nd:YVO4, and Nd:GdVO4 was carefully evaluated. Our spectral evaluations with fine spectral resolution were carried out under the condition that the population inversion was induced into samples by a weak pumping field. Within the temperature ran…
Amphiphilic poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) copolymers, also known as poloxamers, have broad biomembrane activities. To illustrate the nature of these activities, (1)H Overhauser dynamic nuclear polarization NMR spectroscopy was employed to sensitively detect polymer-lipid membrane inte…
High-temperature cuprate superconductors display unexpected nanoscale inhomogeneity in essential properties such as pseudogap energy, Fermi surface, and even superconducting critical temperature. Theoretical explanations for this inhomogeneity have ranged from chemical disorder to spontaneous electronic phase separati…
Intrinsically disordered proteins play an important role in cellular signalling, mediated by their interactions with other biomolecules. A key question concerns the nature of their binding mechanism, and whether the bound structure is induced only by proximity to the binding partner. This is difficult to answer throug…
The characterization of materials by the inherently insensitive method of NMR spectroscopy plays a vital role in chemistry. Increasingly, hyperpolarization is being used to address the sensitivity limitation. Here, by reference to quinoline, we illustrate that the SABRE hyperpolarization technique, which uses para-hyd…