Condensed Matter Physics

An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10 000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.

Map interpretation remains a critical step in solving the structure of a macromolecule. Errors introduced at this early stage may persist throughout crystallographic refinement and result in an incorrect structure. The normally quoted crystallographic residual is often a poor description for the quality of the model. Strategies and tools are described that help to alleviate this problem. These simplify the model-building process, quantify the goodness of fit of the model on a per-residue basis and locate possible errors in peptide and side-chain conformations.

Graphene has been attracting great interest because of its distinctive band structure and physical properties. Today, graphene is limited to small sizes because it is produced mostly by exfoliating graphite. We grew large-area graphene films of the order of centimeters on copper substrates by chemical vapor deposition using methane. The films are predominantly single layer graphene with a small percentage (less than 5%) of the area having few layers, and are continuous across copper surface steps and grain boundaries. The low solubility of carbon in copper appears to help make this growth process self-limiting. We also developed graphene film transfer processes to arbitrary substrates, and dual-gated field-effect transistors fabricated on Si/SiO 2 substrates showed electron mobilities as high as 4050 cm 2 V -1 s -1 at room temperature.

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiplezeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need of an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory, required to minimize the energy, to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.

Researchers have realized optically and electrically driven mid-infrared (MIR) light-emitting devices in a simple but novel van der Waals (vdW) heterostructure constructed from thin-film black phosphorus (BP) and transition-metal dichalcogenides (TMDC). [27]
The unusual electronic and magnetic properties of van der Waals (vdW) materials, made up of many 'stacked' 2-D layers, offer potential for future electronics, including spintronics. [26]
Researchers at the University of Tokyo used an efficient method to create chiral materials using circularly polarized light. [25]

Carbon nanotube science is a new exciting subject for all the carbon community. We now have in hand 1D graphite prototypes opening a new field for basic research and increasing the technological potential of traditional carbon fibers. In addition to many open fundamental questions, one of the main difficulties resides on the technological side, since large scale synthesis, high purity samples, and manipulation at the nanoscale are not yet fully developed. In this paper, we present recent development on different nanotube aspects: preparation and purification, electronic transport properties, electron spin resonance, mechanical behaviour of individual nanotubes, and field-emission.

We have achieved mobilities in excess of 200,000 cm 2 V −1 s −1 at electron densities of ∼2×10 11 cm −2 by suspending single layer graphene. Suspension ∼150 nm above a Si/SiO2 gate electrode and electrical contacts to the graphene was achieved by a combination of electron beam lithography and etching. The specimens were cleaned in situ by employing current-induced heating, directly resulting in a significant improvement of electrical transport. Concomitant with large mobility enhancement, the widths of the characteristic Dirac peaks are reduced by a factor of 10 compared to traditional, non-suspended devices. This advance should allow for accessing the intrinsic transport properties of graphene.

An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by Bader [R. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, 1990], space is divided up into atomic regions where the dividing surfaces are at a minimum in the charge density, i.e. the gradient of the charge density is zero along the surface normal. Instead of explicitly finding and representing the dividing surfaces, which is a challenging task, our algorithm assigns each point on a regular (x, y, z) grid to one of the regions by following a steepest ascent path on the grid. The computational work required to analyze a given charge density grid is approximately 50 arithmetic operations per grid point. The work scales linearly with the number of grid points and is essentially independent of the number of atoms in the system. The algorithm is robust and insensitive to the topology of molecular bonding. In addition to two test problems involving a water molecule and NaCl crystal, the algorithm has been used to estimate the electrical activity of a cluster of boron atoms in a silicon crystal. The highly stable three-atom boron cluster, B 3 I is found to have a charge of À1.5 e, which suggests approximately 50% reduction in electrical activity as compared with three substitutional boron atoms.

A new mechanism is proposed for exciting the magnetic state of a ferromagnet. Assuming ballistic conditions and using WKB wave functions, we predict that a transfer of vectorial spin accompanies an electric current flowing perpendicular to two parallel magnetic films connected by a normal metallic spacer. This spin transfer drives motions of the two magnetization vectors within their instantaneously common plane. Consequent new mesoscopic precession and switching phenomena with potential applications are predicted.

Abstract In spite of intrinsic limitations, neutron powder diffraction is, and will still be in the future, the primary and most straightforward technique for magnetic structure determination. In this paper some recent improvements in the analysis of magnetic neutron powder ...

A quantum phase transition from a superfluid to a Mott insulating ground state was observed in a Bose-Einstein condensate stored in a three-dimensional optical lattice potential. With this experiment a new field of physics with ultracold atomic quantum gases is entered. Now interactions between atoms dominate the behavior of the many-body system, such that it cannot be described by the usual theories for weakly interacting Bose gases anymore. r

It is generally accepted that the functional compartmentalization of eukaryotic cells is reflected by the differential occurrence of proteins in their compartments. The location and physiological function of a protein are closely related; local information of a protein is thus crucial to understanding its role in biological processes. The visualization of proteins residing on intracellular structures by fluorescence microscopy has become a routine approach in cell biology and is increasingly used to assess their colocalization with well-characterized markers. However, imageanalysis methods for colocalization studies are a field of contention and enigma. We have therefore undertaken to review the most currently used colocalization analysis methods, introducing the basic optical concepts important for image acquisition and subsequent analysis. We provide a summary of practical tips for image acquisition and treatment that should precede proper colocalization analysis. Furthermore, we discuss the application and feasibility of colocalization tools for various biological colocalization situations and discuss their respective strengths and weaknesses. We have created a novel toolbox for subcellular colocalization analysis under ImageJ, named JACoP, that integrates current global statistic methods and a novel object-based approach.

Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without destroying it. This notion of graphene as a giant flat molecule that can be altered chemically is supported by the observation of so-called graphene oxide, that is graphene densely covered with hydroxyl and other groups. Unfortunately, graphene oxide is strongly disordered, poorly conductive and difficult to reduce to the original state. Nevertheless, one can imagine atoms or molecules being attached to the atomic scaffold in a strictly periodic manner, which should result in a different electronic structure and, essentially, a different crystalline material. A hypothetical example for this is graphane, a wide-gap semiconductor, in which hydrogen is bonded to each carbon site of graphene. Here we show that by exposing graphene to atomic hydrogen, it is possible to transform this highly-conductive semimetal into an insulator. Transmission electron microscopy reveals that the material retains the hexagonal lattice but its period becomes markedly shorter than that of graphene, providing direct evidence for a new graphene-based derivative. The reaction with hydrogen is found to be reversible so that the original metallic state and lattice spacing are restored by annealing and even the quantum Hall effect recovers. Our work proves the concept of chemical modification of graphene, which promises a whole range of new two-dimensional crystals with designed electronic and other properties.

We present in this work a novel application of constant pressure molecular dynamics method (MD) that allows shape variation of MD cells. The new pressostat method, based on metric-tensor flexiblecell algorithm that has patched the drawbacks of the original P-R algorithm, is extended to address the long range charge-charge interaction in ionic systems by combining its usage with the Ewald summation method. It can reflect the underlying oscillation of the MD cells by releasing the constraint of fixed shape of the simulation box, which was not resolved successfully by other methods previously. We also show that when equipped with the Nose-Poincare thermostat algorithm, the new method can properly describe the evolution of the system in isothermal-isobaric (NPT) ensemble. The reliability of the new method is verified by the results from its application on solid NaCl at given temperatures and pressures. Other applications on the phase transition of ZrO 2 from tetragonal to cubic reveals that the effective axial ratio of a + b /2c changes from 0.922 to 1, showing a good match to that from experimental measurement. The new algorithm has potential applications to other ionic systems to obtain various material properties.

We review the recent fast progress in statistical physics of evolving networks. Interest has focused mainly on the structural properties of random complex networks in communications, biology, social sciences and economics. A number of giant artificial networks of such a kind came into existence recently. This opens a wide field for the study of their topology, evolution, and complex processes occurring in them. Such networks possess a rich set of scaling properties. A number of them are scale-free and show striking resilience against random breakdowns. In spite of large sizes of these networks, the distances between most their vertices are short -a feature known as the "smallworld" effect. We discuss how growing networks self-organize into scale-free structures and the role of the mechanism of preferential linking. We consider the topological and structural properties of evolving networks, and percolation in these networks. We present a number of models demonstrating the main features of evolving networks and discuss current approaches for their simulation and analytical study. Applications of the general results to particular networks in Nature are discussed. We demonstrate the generic connections of the network growth processes with the general problems of non-equilibrium physics, econophysics, evolutionary biology, etc.

We have fabricated a new type of composite which displays localized sonic resonances at B350-2000 Hz with a microstructure size in the millimeter to centimeter range. Around the resonance frequencies the composite behaves as a material with effective negative elastic constants and as a total wave reflector-a 2 cm slab of this material is shown to break the conventional mass-law of sound transmission by order(s) of magnitude. When the microstructure is periodic, our composites exhibit large elastic wave band gaps at the sonic frequency range, with a lattice constant order(s) of magnitude smaller than the corresponding sonic wavelength in air. Good agreement is obtained between theory and experiment. r

Molecular dynamics simulations based on self-consistent-charge density-functional tight-binding (SCC-DFTB) energies indicate that upon a single molecular TiO 2 impact onto the amorphous TiO 2 surface the resulting structure becomes more disordered as demonstrated by calculated pair distribution functions from corresponding trajectories. The obtained results agree well with previous ones using classical modeling and may serve as a benchmark for further development and validation of new forms of empirical potentials.

A second-generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism is presented. This potential allows for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems. This revised potential contains improved analytic functions and an extended database relative to an earlier version (Brenner D W 1990 Phys. Rev. B 42 9458). These lead to a significantly better description of bond energies, lengths, and force constants for hydrocarbon molecules, as well as elastic properties, interstitial defect energies, and surface energies for diamond.

s Abstract Comparative modeling predicts the three-dimensional structure of a given protein sequence (target) based primarily on its alignment to one or more proteins of known structure (templates). The prediction process consists of fold assignment, target-template alignment, model building, and model evaluation. The number of protein sequences that can be modeled and the accuracy of the predictions are increasing steadily because of the growth in the number of known protein structures and because of the improvements in the modeling software. Further advances are necessary in recognizing weak sequence-structure similarities, aligning sequences with structures, modeling of rigid body shifts, distortions, loops and side chains, as well as detecting errors in a model. Despite these problems, it is currently possible to model with useful accuracy significant parts of approximately one third of all known protein sequences. The use of individual comparative models in biology is already rewarding and increasingly widespread. A major new challenge for comparative modeling is the integration of it with the torrents of data from genome sequencing projects as well as from functional and structural genomics. In particular, there is a need to develop an automated, rapid, robust, sensitive, and accurate comparative modeling pipeline applicable to whole genomes. Such large-scale modeling is likely to encourage new kinds of applications for the many resulting models, based on their large number and completeness at the level of the family, organism, or functional network.

We review the phenomenology of exchange bias and related effects, with emphasis on layered antiferromagnetic (AFM)-ferromagnetic (FM) structures. A compilation of materials exhibiting exchange bias and some of the techniques used to study them is given. Some of the applications of exchange bias are discussed. The leading theoretical models are summarized. Finally some of the factors controlling exchange bias as well as some of the unsolved issues associated with exchange bias are discussed. . 0304-8853/99/$ -see front matter 1999 Elsevier Science B.V. All rights reserved. PII: S 0 3 0 4 -8 8 5 3 ( 9 8 ) 0 0 2 6 6 -2 204

We have investigated the lowest binding-energy electronic structure of the model cuprate Sr2CuO2Cl2 using angle resolved photoemission spectroscopy (ARPES). Our data from about 80 cleavages of Sr2CuO2Cl2 single crystals give a comprehensive, self-consistent picture of the nature of the first electron-removal state in this model undoped CuO2-plane cuprate. Firstly, we show a strong dependence on the polarization of the excitation light which is understandable in the context of the matrix element governing the photoemission process, which gives a state with the symmetry of a Zhang-Rice singlet. Secondly, the strong, oscillatory dependence of the intensity of the Zhang-Rice singlet on the exciting photon-energy is shown to be consistent with interference effects connected with the periodicity of the crystal structure in the crystallographic c-direction. Thirdly, we measured the dispersion of the first electron-removal states along Γ →(π, π) and Γ →(π, 0), the latter being controversial in the literature, and have shown that the data are best fitted using an extended t-J-model, and extract the relevant model parameters. An analysis of the spectral weight of the first ionization states for different excitation energies within the approach used by Leung et al. (Phys. Rev. B 56, 6320 (1997)) results in a strongly photon-energy dependent ratio between the coherent and incoherent spectral weight. The possible reasons for this observation and its physical implications are discussed.

The density functional theory (DFT) computation of electronic structure, total energy and other properties of materials, is a field in constant progress. In order to stay at the forefront of knowledge, a DFT software project can benefit enormously from widespread collaboration, if handled properly. Also, modern software engineering concepts can considerably ease its development. The ABINIT project relies upon these ideas: freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code.

Consolidated tables showing an extensive listing of the highest independently confirmed efficiencies for solar cells and modules are presented. Guidelines for inclusion of results into these tables are outlined and new entries since July 2014 are reviewed.

Uniform, spherical-shaped TiO 2 :Eu nanoparticles with different doping concentrations have been synthesized through controlled hydrolysis of titanium tetrabutoxide under appropriate pH and temperature in the presence of EuCl 3 ·6H 2 O. Through air annealing at 500°C for 2 h, the amorphous, as-grown nanoparticles could be converted to a pure anatase phase. The morphology, structural, and optical properties of the annealed nanostructures were studied using X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy [EDS], and UV-Visible diffuse reflectance spectroscopy techniques. Optoelectronic behaviors of the nanostructures were studied using micro-Raman and photoluminescence [PL] spectroscopies at room temperature. EDS results confirmed a systematic increase of Eu content in the as-prepared samples with the increase of nominal europium content in the reaction solution. With the increasing dopant concentration, crystallinity and crystallite size of the titania particles decreased gradually. Incorporation of europium in the titania particles induced a structural deformation and a blueshift of their absorption edge. While the room-temperature PL emission of the as-grown samples is dominated by the 5 D 0 -7 F j transition of Eu +3 ions, the emission intensity reduced drastically after thermal annealing due to outwards segregation of dopant ions.

In this paper we report the optical studies of single wall carbon nanotubes dispersed in biomaterials. We have obtained very stable suspensions of SWNTs, which allowed us to get good photoluminescence signal from the individually dispersed nanotubes. These new hybrid systems may find some applications in bionanocomposites with photoluminescence properties and in biosensors. Furthermore, the dispersion of carbon nanotubes in these biocompatible materials is important for evaluating the toxicity of either isolated or lightly bundled single wall carbon nanotubes.

Consolidated tables showing an extensive listing of the highest independently confirmed efficiencies for solar cells and modules are presented. Guidelines for inclusion of results into these tables are outlined and new entries since January 2008 are reviewed.

Undoped silicon nanowire (Si NW) field-effect transistors (FETs) with a back-gate configuration have been fabricated and characterized. A thick (200 nm) Si3N4 layer was used as a gate insulator and a p++ silicon substrate as a back gate. Si NWs have been grown by the chemical vapour deposition method using the vapour-liquid-solid mechanism and gold as a catalyst. Metallic contacts have been deposited using Ni/Al (80 nm/120 nm) and characterized before and after an optimized annealing step at 400 °C, which resulted in a great decrease in the contact resistance due to the newly formed nickel silicide/Si interface at source and drain. These optimized devices show a good hole mobility of around 200 cm2 V-1 s-1, in the same range as the bulk material, with a good ON current density of about 28 kA cm-2. Finally, hysteretic behaviour of NW channel conductance is discussed to explain the importance of NW surface passivation.

Titanium oxide nanotubes were fabricated by anodic oxidation of a pure titanium sheet in an aqueous solution containing 0.5 to 3.5 wt% hydrofluoric acid. These tubes are well aligned and organized into high-density uniform arrays. While the tops of the tubes are open, the bottoms of the tubes are closed, forming a barrier layer structure similar to that of porous alumina. The average tube diameter, ranging in size from 25 to 65 nm, was found to increase with increasing anodizing voltage, while the length of the tube was found independent of anodization time. A possible growth mechanism is presented.

The design, synthesis and complete characterization of a smart material composed of single-walled nanotubes functionalized with spiropyran-based photo switchable molecules are reported. The chemical complexity of the system requires the use of a range of complementary techniques in order to provide a complete picture of the composition and performance of the nanomaterial. Thermal gravimetric analysis ensured both the high degree of chemical functionalization and the presence of molecular switches in the nanotube sample; micro-Raman indirectly confirmed the successful oxidation of the tubes, FT-IR proved the nature of the functional groups introduced based on their characteristic stretching vibrations and atomic force microscopy demonstrated nanotube lengths of approximately 600 nm. UV-Vis-NIR absorption spectroscopy was used to evaluate the photoresponsive behaviour of the nanomaterial, and the intensity of the absorption band at 556 nm could be modulated by light-induced reversible conversion of the spiropyran molecules attached to the SWCNT from the spiro close conformation to

A new metal-organic vapor-phase epitaxial (MOVPE) reactor-cell design has been developed to grow on 3-in.-diameter substrates. This was required to produce uniform, fully doped heterostructures needed for array producibility and wafer-scale processing compatibility. The reactor has demonstrated epitaxial growth of HgCdTe (MCT) with good morphology onto both GaAs and GaAs on Si wafers. The density of surface-growth defects, typical of MOVPE growth, has been reduced to −2 at a sufficient yield to make the production of low cluster-defect, two-dimensional (2-D) arrays possible. The new horizontal reactor cell uses substrate rotation to achieve improved uniformity and is able to incorporate substrates up to 4-in. diameter. Good compositional and thickness uniformity was achieved on epilayers grown on 3-in.-diameter, low-cost GaAs and GaAs on Si wafers. Sufficient uniformity has been achieved to produce 12 sites of full-TV format 2-D arrays per slice. To yield the benefits of heterostructure design, the MCT epilayers also needed to demonstrate efficient and uniform activation of both arsenic (acceptor) and iodine (donor) dopants. Secondary ion mass spectrometry (SIMS) and Hall assessment showed that the uniformity of As and I doping was ±10%. Fully doped heterostructures have been grown to investigate the device performance in the 3–5 µm and 8–12 µm infrared bands. The 2-D array performance has shown that at 180 K near-background-limited performance (BLIP) diodes have been produced in the 3–5 µm band.

In this work, we present a theoretical study of the transport properties of two finite and parallel armchair graphene nanoribbons connected to two semi-infinite leads of the same material. Using a single π -band tight binding Hamiltonian and based on Green's function formalisms within a real space renormalization techniques, we have calculated the density of states and the conductance of these systems considering the effects of the geometric confinement and the presence of a uniform magnetic field applied perpendicularly to the heterostructure. Our results exhibit a resonant tunneling behaviour and periodic modulations of the transport properties as a function of the geometry of the considered conductors and as a function of the magnetic flux that crosses the heterostructure. We have observed Aharonov-Bohm type of interference representing by periodic metal-semiconductor transitions in the DOS and conductance curves of the nanostructures.

In this report we review the fundamentals, applications and future tendencies of dynamic atomic force microscopy (AFM) methods. Our focus is on understanding why the changes observed in the dynamic properties of a vibrating tip that interacts with a surface make possible to obtain molecular resolution images of membrane proteins in aqueous solutions or to resolve atomic-scale surface defects in ultra high vacuum (UHV). Our description of the two major dynamic AFM modes, amplitude modulation atomic force microscopy (AM-AFM) and frequency modulation atomic force microscopy (FM-AFM) emphasises their common points without ignoring the differences in experimental set-ups and operating conditions. Those differences are introduced by the different feedback parameters, oscillation amplitude in AM-AFM and frequency shift and excitation amplitude in FM-AFM, used to track the topography and composition of a surface.

Liposomes, sphere-shaped vesicles consisting of one or more phospholipid bilayers, were first described in the mid-60s. Today, they are a very useful reproduction, reagent, and tool in various scientific disciplines, including mathematics and theoretical physics, biophysics, chemistry, colloid science, biochemistry, and biology. Since then, liposomes have made their way to the market. Among several talented new drug delivery systems, liposomes characterize an advanced technology to deliver active molecules to the site of action, and at present, several formulations are in clinical use. Research on liposome technology has progressed from conventional vesicles to 'second-generation liposomes', in which long-circulating liposomes are obtained by modulating the lipid composition, size, and charge of the vesicle. Liposomes with modified surfaces have also been developed using several molecules, such as glycolipids or sialic acid. This paper summarizes exclusively scalable techniques and focuses on strengths, respectively, limitations in respect to industrial applicability and regulatory requirements concerning liposomal drug formulations based on FDA and EMEA documents.

The program system MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase. It contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states. A macromolecular environment can be modeled by a combination of quantum chemistry and molecular mechanics. It is further possible to describe a crystalline material using model potentials. Solvent effects can be treated using continuum models or by combining quantum chemical calculations with molecular dynamics or Monte-Carlo simulations.

A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H 2 on a metal surface within transition state theory. The reversible work involved in shifting the system confined to a hyperplane from the reactant region towards products is evaluated directly. Quantum mechanical degrees of freedom are included by using Feynman Path Integrals with the hyperplane constraint applied to the centroid of the cyclic paths. An optimal dividing surface for the rate estimated by transition state theory is identified naturally in the course of the reversible work evaluation. The free energy barrier is determined relative to the reactant state directly so that an estimate of the transition rate can be obtained without requiring a solvable reference model for the transition state. The method has been applied to calculations of the sticking probability of a thermalized hydrogen gas on a Cu(110) surface. The two hydrogen atoms and eight surface Cu atoms were included quantum mechanically and over two hundred atoms in the Cu crystal where included classically. The activation energy for adsorption and desorption was determined and found to be significantly lowered by tunneling at low temperature. The calculated values agree quite well with experimental estimates for adsorption and desorption. Dynamical corrections to the classical transition state theory rate estimate were evaluated and found to be small.

We review the various ways in which an electron beam can adversely affect an organic or inorganic sample during examination in an electron microscope. The effects considered are: heating, electrostatic charging, ionization damage (radiolysis), displacement damage, sputtering and hydrocarbon contamination. In each case, strategies to minimise the damage are identified. In the light of recent experimental evidence, we re-examine two common assumptions: that the amount of radiation damage is proportional to the electron dose and is independent of beam diameter; and that the extent of the damage is proportional to the amount of energy deposited in the specimen. q

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki. fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited

Over the past 5 years, there has been a significant interest in employing terahertz (THz) technology, spectroscopy and imaging for security applications. There are three prime motivations for this interest: (a) THz radiation can detect concealed weapons since many non-metallic, non-polar materials are transparent to THz radiation; (b) target compounds such as explosives and illicit drugs have characteristic THz spectra that can be used to identify these compounds and (c) THz radiation poses no health risk for scanning of people. In this paper, stand-off interferometric imaging and sensing for the detection of explosives, weapons and drugs is emphasized. Future prospects of THz technology are discussed.

Electron micrographs showed that dengue virions are characterized by a relatively smooth surface, with a diameter of approximately 500 Å , and an electron-dense are three structural proteins that occur in stoichiometric 1 Department of Biological Sciences amounts in the particle: core (C, 100 amino acids), mem-Purdue University brane (M, 75 amino acids), and envelope E, 495 amino West Lafayette, Indiana 47907 acids). The atomic structure for the homologous E pro-2 Division of Biology 156-29 tein of TBEV has an elongated shape consisting of a California Institute of Technology central domain (I) that connects an Ig-like domain (III) Pasadena, California 91125 to a dimerization domain (II) (Rey et al., 1995). Based on the shape of the molecule and the location of antibody epitopes, Rey et al. (1995) postulated that the E protein Summary would lie flat along the surface of the virus lipid bilayer.

The polarization behavior of zirconia-yttria solid electrolyte specimens with platinum electrodes has been studied over a temperature range of 400° to 800°C and a wide range of oxygen partial pressures. The complex admittance of these specimens was determined over a frequency range from d.c. to 100kHz. An analysis of these data in the complex admittance plane indicated the presence of three polarizations: (1) an electrode polarization characterized by a double layer capacity and an effective resistance for the overall electrode reaction, O2(gas) + 2e(platinum) ⇇ O2− (electrolyte); (2) a capacitive-resistive electrolyte polarization, probably corresponding to a partial blocking of oxygen ions at the electrolyte grain boundaries by an impurity phase there; and (3) a pure ohmic electrolyte polarization.