Materials Literature
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The development of microfluidic devices has recently revived the interest in "old" problems associated with transport at, or across, interfaces. As the characteristic sizes are decreased, the use of pressure gradients to transport fluids becomes problematic, and new, interface driven, methods must be considered. This…
RuO2 nanowires and RuO2/TiO2 core/shell nanowires are synthesized by reactive sputtering. The core/shell nanowires are obtained by coating RuO2 nanowires with TiO2. The mechanical, optical, electrical and optoelectronic properties of the nanowires are characterized, and indicate several potential applications of the n…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradie…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for the subset of the extended G2 set of molecules that have nonzero dipole moment.…
The static magnetic and dynamic properties of the compound (NH3)2(CH2)3CoCl4 are investigated in the temperature interval 0.5-50 K. It is shown that at TN =2.05 K this compound undergoes a transition to a magnetically ordered antiferromagnet state. A distinctive feature of this compound is the presence of temperature…
Interfaces moving in a disordered medium exhibit stochastic velocity fluctuations obeying universal scaling relations related to the presence or absence of conservation laws. For fluid invasion of porous media, we show that the fluctuations of the velocity are governed by a geometry-dependent length scale arising from…
Abstract A study of electrochemical Li insertion combined with structural and textural analysis enabled the identification and quantification of individual crystalline and amorphous phases in mesoporous TiO 2 films prepared by the evaporation‐induced self‐assembly procedure. It was found that the properties of the amp…
Obtaining diffraction-quality crystals has long been a bottleneck in solving the three-dimensional structures of proteins. Often proteins may be stabilized when they are complexed with a substrate, nucleic acid, cofactor or small molecule. These ligands, on the other hand, have the potential to induce significant conf…
Model building and refinement of complexes between biomacromolecules and small molecules requires sensible starting coordinates as well as the specification of restraint sets for all but the most common non-macromolecular entities. Here, it is described why this is necessary, how it can be accomplished and what pitfal…
Based on first-principles density functional calculations, a general approach for determining and analyzing the degree of spin polarization (P) in ferromagnets is presented. The approach employs the so-called tetrahedron method to evaluate the Fermi surface integrations of P in both ballistic and diffusive regimes. Th…
We have performed an {\it ab initio} total energy investigation, within the density functional theory (DFT), of antisite defects in InP nanowires (InP$NW$s) grown along the [111] direction. Our total energy results indicate that, (i) P antisites (P$_{\rm In}$) are the most likely antisite defect compared with In antis…
Continuum simulations of self-organized lateral compositional modulation growth in InAs/AlAs short-period superlattices on InP substrate are presented. Results of the simulations correspond quantitatively to the results of synchrotron x-ray diffraction experiments. The time evolution of the compositional modulation du…
Drug-discovery research in the past decade has seen an increased selection of targets with phosphate recognition sites, such as protein kinases and phosphatases, in the past decade. This review attempts, with the help of database-mining tools, to give an overview of the most important principles in molecular recogniti…
Abstract Electrospinning is a very simple and versatile method of creating polymer‐based high‐functional and high‐performance nanofibers. But most of the investigations are not systematic and describe the electrospinning process without quantitative accuracy. Inconsistent and even opposite results have been reported,…
Young's modulus and the thickness of single wall carbon nanotubes (CNTs) obtained from prior atomistic studies are largely scattered. In this paper we establish an analytic approach to bypass atomistic simulations and determine the tension and bending rigidities of graphene and CNTs directly from the interatomic poten…
Because of the strong spatial confinement of electronic wave functions and reduced dielectric screening, the effects of carrier-carrier Coulomb interactions are greatly enhanced in semiconductor nanocrystals (NCs) compared with those in bulk materials. These interactions open a highly efficient decay channel via Auger…
An inductively coupled argon (Ar) plasma is superimposed on a silicon (Si) plasma generated by an electron beam gun in order to realize the formation of gas-atom encapsulated Si cage clusters. The Si clusters, which are formed and deposited on a substrate, are analyzed by laser-desorption time-of-flight mass spectrome…
Abstract We review recent results of an extensive experimental study of ion implanted Mn–Ge(100) alloys fabricated by systematically varying the Mn dose (in the range 1–4 × 10 16 at/cm 2 ) and the Ge substrate temperature (from room temperature up to 300 °C) during the implantation. The samples have been investigated…
Abstract The crystal structure of one of the simplest organoboron compounds, trimethyl borate does not appear to have been determined hitherto. The compound is of interest for the study of π‐donor ligands and their interaction with the π‐acceptor behavior of trigonal boron and the consequences of such interactions on…
Abstract Chemical Vapour Transport and Crystal Structure of Rare‐Earth Antimonates(V) – RE SbO 4 Single crystals of the compounds RE SbO 4 ( RE = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Lu) were obtained by endothermic chemical transport with TeCl 4 as transport agent. The composition of the gas phase has been studied using m…