Materials Literature
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We report a combined solid-state ( 1 H, 2 H, 13 C, 17 O) NMR and plane-wave density functional theory (DFT) computational study of the O···H···O low-barrier hydrogen bonds (LBHBs) in two 1,3-diketone compounds: dibenzoylmethane ( 1 ) and curcumin ( 2 ). In the solid state, both 1 and 2 exist in the cis -keto–enol taut…
We report a new method to assess protective groups (PGs) reactivity as a function of reaction conditions (catalyst, solvent) using raw reaction data. It is based on an intuitive similarity principle for chemical reactions: similar reactions proceed under similar conditions. Technically, reaction similarity can be asse…
Reversible dynamic control of structure is a significant challenge in molecular nanotechnology. Previously, we have reported a mechanically induced continuous (analog) conformational variation in an amphiphilic binaphthyl, where closing of molecular pliers was achieved by compression of a molecular monolayer composed…
Halogen bonds (XB) are no longer newcomers in the chemistry family. However, XB in hypervalent halogens has not been thoroughly studied. We provide a molecular orbital explanation of the shape and strength of XBs in hypervalent halogens and other species, focusing on the charge transfer and electrostatic aspects of th…
Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Icon Share Twitter Facebook Reddit LinkedIn Tools Icon Tools Reprints and Permissions Cite Icon Cite Search Site Citation Yufei Wei, Michael J. Solomon, Ronald G. Larson; Quantitative nonlinear thixotropic model with st…
Abstract As insufficient access to clean water is expected to become worse in the near future, water purification is becoming increasingly important. Membrane filtration is the most promising technologies to produce clean water from contaminated water. Although there have been many studies to prepare highly water-perm…
Abstract Long‐range pseudo‐contact NMR shifts (PCSs) provide important restraints for the structure refinement of proteins when a paramagnetic metal center is present, either naturally or introduced artificially. Here we show that ab initio quantum‐chemical methods and a modern version of the Kurland–McGarvey approach…
Organic–inorganic hybrid perovskite solar cells have emerged as promising candidates for next-generation solar cells. To attain high photovoltaic efficiency, reducing the defects in perovskites is crucial along with a uniform coating of the films. Also, evaluating the quality of synthesized perovskites via facile and…
DNA-functionalized gold nanoparticles have been increasingly applied as sensitive and selective analytical probes and biosensors. The DNA ligands bound to a nanoparticle dictate its reactivity, making it essential to know the type and number of DNA strands bound to the nanoparticle surface. Existing methods used to de…
Abstract Efforts have been ongoing to establish superconducting spintronics utilizing ferromagnet/superconductor heterostructures. Previously reported devices are based on spin-singlet superconductors (SSCs), where the spin degree of freedom is lost. Spin-polarized supercurrent induction in ferromagnetic metals (FMs)…
Effective cellularization is a key approach to prevent small-caliber (<4 mm) tissue-engineered vascular graft (TEVG) failure and maintain patency and contractility following implantation. To achieve this goal, however, improved biomimicking designs and/or relatively long production times (typically several months) are…
The sensing mechanism of the sensor BTAP5 for l -Trp.
Functional materials capable of responding to stimuli intrinsic to diseases are extremely important for specific drug delivery at the disease site. However, developing on‐demand stimulus‐responsive vectors for targeted delivery is highly challenging. Here, a stimulus‐responsive fluorinated bola‐amphiphilic dendrimer i…
Acoustic metamaterials are artificial structures which can manipulate sound waves through their unconventional effective properties. Different from the locally resonant elements proposed in earlier studies, we propose an alternate route to realize acoustic metamaterials with both low loss and large refractive indices.…
Ice accumulation on aircraft wings can cause a loss in lift and increased drag. The present research investigates the effect of using a superhydrophobic coating, applied on an aluminum small-scale two-dimensional NACA 0012 airfoil, on ice accretion. The coating used is a commercial product that provides a contact angl…
Conductive, flexible graphene/poly(trimethylene carbonate) (PTMC) composites were prepared. Addition of just 3 wt % graphene to PTMC oligomers functionalized with methacrylate end-groups followed by UV cross-linking resulted in more than 100% improvement in tensile strength and enhanced electrical conductivity by orde…
The structurally and dynamically perturbed hydration shells that surround proteins and biomolecules have a substantial influence upon their function and stability. This makes the extent and degree of water perturbation of practical interest for general biological study and industrial formulation. We present an experim…
A comprehensive understanding of the charge/discharge behaviour of high-capacity anode active materials, e.g., Si and Li, is essential for the design and development of next-generation high-performance Li-based batteries. Here, we demonstrate the in situ scanning electron microscopy (in situ SEM) of Si anodes in a con…
To investigate the effect of mesoporous media as electrodes for the observation of a noncatalytic Faradaic current of redox proteins adsorbed on an electrode (i.e., redox peaks in adsorption voltammetry), we propose a simulation model with randomly oriented redox proteins to obtain adsorption voltammograms. Furthermor…
We study nonlinear convection in a rapidly rotating sphere with internal heating for values of the Prandtl number relevant for liquid metals ( $Pr\in [10^{-2},10^{-1}]$ ). We use a numerical model based on the quasi-geostrophic approximation, in which variations of the axial vorticity along the rotation axis are negle…