Materials Literature
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MODBASE (http://salilab.org/modbase) is a relational database of annotated comparative protein structure models for all available protein sequences matched to at least one known protein structure. The models are calculated by MODPIPE, an automated modeling pipeline that relies on the MODELLER package for fold assignme…
Abstract The possibility of coupling lacunary polyoxometalates through a cationic center present in the vacancy by negatively charged organic ligands is demonstrated for the first time by single‐crystal X‐ray diffraction. The structure of the dimeric K 12 [{Yb(α‐SiW 11 O 39 )(H 2 O)} 2 (μ‐CH 3 COO) 2 ]·38H 2 O complex…
The structures of the (100) and the polar (111) surfaces of the rocksalt materials MgO and NiO have been studied using ab initio all electron total energy calculations, employing local basis sets, and a hybrid density functional (B3LYP). Various schemes for the stabilization of the polar surface have been examined, an…
Combining pairs of ferromagnetic metals with different signs of scattering anisotropies, let us independently invert the magnetoresistance and the direction of current-driven switching in ferromagnetic/non-magnetic/ferromagnetic metal nanopillars. We show all four combinations of normal and inverse behaviors, at both…
The chemisorption of atomic (H, O, N, S, C), molecular (N 2, CO, NO, NH 3 ), and radical (CH 3, OH, NOH) species on Ir(111) has been systematically studied. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using PW91 and RPBE functionals, have been used to determine preferred binding sites,…
We investigate the quantum three spin model $({\bf S_1},{\bf S_2},{\bf S_3})$ of spin$=1/2$ on a triangle, in which spins are coupled with lattice-vibrational modes through the exchange interaction depending on distances between spin sites. The present model corresponds to the dynamic Jahn-Teller system $E_g\otimes e_…
Longitudinal sound wave propagation has been studied in an aerogel-liquid $^4$He system for various porosities of aerogel. The superfluid transition was identified as the absorption peak, whose magnitude was suppressed by aerogel. The sound velocity was analyzed within a hydrodynamic theory in both normal and superflu…
We present experimental and numerical micromagnetic data on the effect of spin momentum transfer in current perpendicular to the plane spin valves. Starting from a configuration with orthogonal free and pinned layer magnetizations, the free layer magnetization exhibits abrupt current induced switching that is qualitat…
A systematic study is performed by the {\it ab-initio} density functional theory of the anisotropy of the orbital moments $$ and the magnetic dipole term $$ in bulk ${\rm CrO_2}$. Two different band-structure techniques are used (FLAPW and LMTO-ASA), and the electronic correlations are treated by the local-spin-densit…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles based s…
A first-principles investigation of the anomalous ferromagnetism of a quasi-one-dimensional Co chain at the Pt(111) step edge is reported. Our calculations show that the symmetry breaking at the step leads to an easy magnetization axis at an odd angle of $\sim20^{\circ}$ {\em towards} the Pt step, in agreement with ex…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description of the charging dynamics on the nanoparticles. We apply the theory to study si…
We study tunneling between a localized defect state and a conduction band in the presence of strong electron-electron and electron-phonons interactions. We derive the tunneling rate as a function of the position of the defect energy level relative to the Fermi energy of conduction electrons. We argue that our results…
We have investigated the preparation and bulk magnetic properties of NaxCoO2 in the range 0.5
The non-reversing enthalpy near Tg, DHnr, in bulk GexAsxS1-2x glasses is found to display a global minimum (~0) in the 0.11 < x < 0.15 range, the reversibility window. Furthermore, the DHnr term is found to age for glass compositions both below (x < 0.11) and above (x > 0.15) the window but not in the window. Glass co…
We report on the effects of spin fluctuations, magnetic ordering, and external magnetic field on the dielectric constant of the ferromagnet ${\mathrm{S}\mathrm{e}\mathrm{C}\mathrm{u}\mathrm{O}}_{3}$, and the antiferromagnet ${\mathrm{T}\mathrm{e}\mathrm{C}\mathrm{u}\mathrm{O}}_{3}$. A model based on the coupling betwe…
Properties of BaTiO3 colloidal quantum dots and wires are simulated using a first-principles-based approach. Large atomic off-center displacements (that are robust against capping matrix materials) are found to exist in very small (<5 nm) dots. We further determine the size dependences of electrical and electromechani…
Thermoelectric power (TEP) of individual single walled carbon nanotubes (SWNTs) has been measured at mesoscopic scales using a microfabricated heater and thermometers. Gate electric field dependent TEP modulation has been observed. The measured TEP of SWNTs is well correlated to the electrical conductance across the S…
Abstract Polyolefins (POs) constitute an extremely interesting family of materials. They include large‐volume materials such as polyethylene and polypropylene and specialty materials. Outstanding scientific and technology developments have led to the most aggressive, endless, always increasing, successful growth speed…
Many-body dissipative particle dynamics is constructed to exhibit vapor-liquid coexistence, with a sharp interface, and a vapor phase of vanishingly small density. The application to fluid mechanics problems involving free surfaces is illustrated by simulation of a pendant drop. The model is an unusual example of a so…