Materials Literature
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Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the energies and wavefuctions of band edge states, which are important for optical pro…
Results of the bond lengths for various chiralities of single-wall carbon carbon nanotubes (SWNTs) (armchair, zigzag and chiral) are obtained. We use modified helical and rotational symmetries to describe the structure of SWNTs and Tersoff potential to minimize the energy of these tubes. It emerges that in general, tw…
Aspects of transmission electron goniometry are discussed. Combined with high resolution phase contrast transmission electron microscopy (HRTEM) and atomic resolution scanning TEM (STEM) in the atomic number contrast (Z-STEM) or the phase contrast bright field mode, transmission electron goniometry offers the opportun…
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in…
Surface-enhanced Raman (SER) spectra of all the DNA/RNA mononucleotides have been obtained with high sensitivity using citrate-reduced silver colloids aggregated with MgSO4, rather than the more usual halide ions, which were found to prevent enhancement of these compounds. The SERS spectra of adenine, guanine, thymine…
The worldwide Protein Data Bank (wwPDB) is the international collaboration that manages the deposition, processing and distribution of the PDB archive. The online PDB archive is a repository for the coordinates and related information for more than 38 000 structures, including proteins, nucleic acids and large macromo…
By use of the membrane-templated synthesis route, hydrous RuO2 (RuO2.xH2O) nanotubular arrayed electrodes were successfully synthesized by means of the anodic deposition technique. The desired three-dimensional mesoporous architecture of RuO2.xH2O nanotubular arrayed electrodes with annealing in air at 200 degrees C f…
The Gd atom in the title compound, [Gd(C33H39N11)]Cl3·3H2O, lies on a position of 32 point symmetry and exhibits a tricapped trigonal prismatic coordination geometry. A twofold rotation axis passes through the coordinated N atom and the opposite C atom of the pyridyl ring of the ligand, while a threefold rotation axis…
Abstract The storage and loss components of the complex wave modulus, M* ( ω ), measured on a nitrile‐butadiene rubber compound (NBR‐DIN 53538) by ultrasound spectroscopy at a temperature of 293.2 K, were combined with the components of the complex shear modulus, G* ( ω ), measured on the same sample in a commercial R…
Novel thermochromic fluorophores with high fluorescence efficiencies have been prepared. When these fluorophores are treated with heat they undergo an irreversible change from a colorless low-fluorescent state to a colorless strongly fluorescent state. Beyond this, we demonstrate how the irreversible change of a therm…
A truncated Hubbard model is developed for the description of the electronic structure of odd-electron TM-L-TM units (TM=transition metal and L=ligand). The model variationally treats both the double exchange and purely magnetic Heisenberg configurations. This Hubbard model can either be mapped on a purely magnetic He…
A series of amorphous carbon and hydrogen-containing amorphous carbon structures has been generated, by using classical Monte Carlo and molecular dynamics simulation techniques, respectively. The Brenner empirical bond order potential is used to generate hydrogenated amorphous carbon while that by Tersoff is used for…
The objective of this work is to compare density and density fluctuations of silica as a function of temperature in the anomalous domain between 950 and 1480°C via Archimedes’ macroscopic measurements and light scattering. Parallel qualitative behaviour is also recorded between density fluctuations and macroscopic den…
Abstract Summary: Toluene decomposition is examined using a corona discharge, a UV lamp, and a TiO 2 catalyst complex system. The toluene decomposition reaction occurs only with OH and O ( 1 D) radicals. High decomposition ratios are obtained: 98% for the toluene/H 2 O/O 2 ‐corona/UV system and 70% for the toluene/H 2…
In an evaporating aqueous paracetamol solution, crystallisation of the metastable orthorhombic polymorph can occur at the solution–substrate contact line due to a favourable meniscus geometry and enhanced evaporation rates at the edges. Upon the addition of polymers or other common excipients to these systems, it was…
Open ended…︁ A plasma-etch method, using a nanopore alumina film as the mask, was used to etch a replica of the alumina pore structure into the surface of a photoresist film; the thickness of the nanopore layer is controlled by the etch duration. The pores in such plasma-etched films were then used as templates to pre…
A block copolymer containing a rodlike block is studied for its adsorption and formation of nanostructured thin films on the substrate surface. The block copolymer is poly(styrene-b-3-triethoxysilylpropylisocyanate) (PS-b-PIC) of which the PIC chain consists of repeating amide units with triethoxysilyl side groups. As…
The fragility and the anharmonicity of (Ag 2 O) x (B 2 O 3 ) 1− x borate glasses have been quantified by measuring the change in the specific heat capacity at the glass transition temperature T g and the room-temperature thermodynamic Grüneisen parameter. Increasing the silver oxide content above X = 0.10 leads to an…
Surface-initiated grafting of N,N-dimethylacrylamide, styrenesulfonate (SS), and (ar-vinylbenzyl)trimethylammonium chloride (VBTAC) from microwave plasma carboxylated, initiator-functionalized poly(dimethylsiloxane) (PDMS) surfaces was accomplished utilizing reversible addition-fragmentation chain transfer (RAFT) poly…
A method is described for using resonant x-ray scattering to separately quantify the charge (valence) modulation and the strain wave associated with a charge density wave. The essence of the method is a separation of the atomic form factor into a ``raw'' amplitude ${f}_{R}(\ensuremath{\omega})$ and a valence-dependent…