Materials Literature
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Thin liquid films on surfaces are part of our everyday life; they serve, e.g., as coatings or lubricants. The stability of a thin layer is governed by interfacial forces, described by the effective interface potential, and has been subject of many studies in recent decades. In recent years, the dynamics of thin liquid…
Theoretical approaches for simulating the ultrafast dynamics of photoinduced proton-coupled electron transfer (PCET) reactions in solution are developed and applied to a series of model systems. These processes are simulated by propagating nonadiabatic surface hopping trajectories on electron-proton vibronic surfaces…
Nonlocal resistance is studied in a two-dimensional system with a simultaneous presence of electrons and holes in a 20 nm HgTe quantum well. A large nonlocal electric response is found near the charge neutrality point in the presence of a perpendicular magnetic field. We attribute the observed nonlocality to the edge…
Multifunctional coaxial monofilaments were successfully produced by melt-spinning several polymer composites in a single-step. The external layer of the monofilaments was a thermochromic composite having a color-transition at 40 °C (above the ambient temperature) in order to avoid control interferences by the external…
A fast clearing hydrophilic near-infrared (NIR) dye ICG-Der-02 was used to constitute tumor targeting contrast agents. Cell adhesion molecule integrin α(v)β(3) served as the target receptor because of its unique expression on almost all sprouting tumor vasculatures. The purpose of this study was to synthesize and comp…
The aggregation of human islet amyloid polypeptide (hIAPP or amylin) is associated with the pathogenesis of type 2 diabetes mellitus. Increasing evidence suggests that the interaction of hIAPP with β-cell membranes plays a crucial role in cytotoxicity. However, the hIAPP-lipid interaction and subsequent membrane pertu…
We present a heterogeneous finite element method for the solution of a high-dimensional population balance equation, which depends both the physical and the internal property coordinates. The proposed scheme tackles the two main difficulties in the finite element solution of population balance equation: (i) spatial di…
Amorphous oxide SiO2, oxynitride SiOxNy, and silicon nitride Si3N4 are the three key dielectric materials of silicon device technology. Silicon nitride is currently finding use in a variety of applications, in particular, as a storage medium in next-generation flash memory devices. Varying the chemical composition of…
All-conjugated “rod–rod” diblock copolymers are an emerging class of polymeric materials of considerable interest for applications in chemical and biological sensors or as components for optoelectronic devices. Here, we report a novel cationic diblock copolymer containing a neutral polyalkylfluorene block covalently b…
Oligosaccharides of biological importance often exhibit branched covalent structures and dynamic conformational multiplicities. Here we report the application of a method that we developed, which combined molecular dynamics (MD) simulations and lanthanide-assisted paramagnetic NMR spectroscopy, to evaluate the dynamic…
A series of hetero-sequenced shape-persistent macrocycles with different shape, size, and backbone (functional group) symmetry have been synthesized through one-pot orthogonal dynamic covalent chemistry (ODCC) in good to excellent yields from readily accessible starting materials.
DR_bind is a web server that automatically predicts DNA-binding residues, given the respective protein structure based on (i) electrostatics, (ii) evolution and (iii) geometry. In contrast to machine-learning methods, DR_bind does not require a training data set or any parameters. It predicts DNA-binding residues by d…
We report a muon spin relaxation/rotation, bulk magnetization, neutron scattering, and transport study of the electronic properties of Nd${}_{2}$Ir${}_{2}$O${}_{7}$. We observe the onset of strongly hysteretic behavior in the temperature-dependent magnetization below 120 K, and an abrupt increase in the temperature-de…
Fluorescent probes: One-pot synthesized DNA-functionalized CdTe quantum dots (DNA–CdTe QDs) were applied in a biosensor for the detection of hepatitis B virus (HBV) DNA based on fluorescence resonance energy transfer (FRET) from DNA–CdTe QDs to graphene for the first time (see scheme).
We report X-ray diffraction measurements in CdIn 2 S 4, MgIn 2 S 4, and MnIn 2 S 4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk…
Two specimen series [limited seismic (LS) and nonseismic (NS)] were subjected to quasistatic loadings to evaluate the residual axial capacity of blast-damaged reinforced concrete (RC) columns. A validated numerical model was used to predict the residual lateral deflection of RC columns subjected to an explosive attack…
We extend our existing methodology for generating physically motivated, tailored ab initio force fields via symmetry-adapted perturbation theory (SAPT). The revised approach naturally yields transferable atomic exchange, charge penetration, and dispersion parameters, facilitating the creation of versatile, optimized f…
Nano is everywhere but actinides are the forgotten elements of the nanoworld! Isotropic faceted uranium oxide nanodots and anisotropic thorium oxide nanorods were synthesized. These nano-objects are very well crystallized and monodisperse. The characteristics of the actinide oxide nanocrystals can be controlled by tun…
This study extends a previous publication on group additivity values (GAVs) for the elements C, H, and O, to include the elements nitrogen, sulfur, and the halogens. The present state and utility of the Benson additivity schemes for estimating the enthalpy of formation (Δ(f)H(0)) of organic compounds are again describ…
In this work, gold nanoparticles perform Boolean logic operations in response to two proangiogenic targets important in cancer diagnosis and treatment: PDGF and VEGF. In the absence of protein target, gold nanoparticles are initially dispersed as a red solution; the addition of target proteins causes nanoparticle aggr…