Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure.

We present the ab initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and electronic thermal excitation contributions to the free energy. The quasi-harmonic temperature-dependent elastic constants are calculated and compared with existing experiments and with the quasi-static approximation. We find that the quasi-harmonic approximation allows for a much better interpretation of the experimental data, confirming the trend found previously in other metals. Using the Voigt-Reuss-Hill average, we predict the compressional and shear sound velocities of polycrystalline molybdenum as a function of pressure for several temperatures, which might be accessible in experiments.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Synthesis and biological evaluation of dual action cyclo-RGD/SMAC mimetic conjugates targeting α(v)ß(3)/α(v)ß(5) integrins and IAP proteins.

The rational design, synthesis and in vitro biological evaluation of dual action conjugates 11-13, containing a tumour targeting, integrin αvß3/αvß5 ligand portion and a pro-apoptotic SMAC mimetic portion (cyclo-RGD/SMAC mimetic conjugates) are reported. The binding strength of the two separate units is generally maintained by these dual action conjugates. In particular, the connection between the separate units (anchor points on each unit; nature, length and stability of the linker) influences the activity of each portion against its molecular targets (integrins αvß3/αvß5 for cyclo-RGD, IAP proteins for SMAC mimetics). Each conjugate portion tolerates different substitutions while preserving the binding affinity for each target.

Colossal magnetic anisotropy of monatomic free and deposited platinum nanowires.

Whenever a nanosystem such as an adatom, a cluster or a nanowire spontaneously magnetizes, a crucial parameter is its magnetic anisotropy, the intrinsic preference of magnetization to lie along an easy axis. Anisotropy is important in nanosystems because it helps reduce the magnitude of thermal (superparamagnetic) fluctuations, it can modify the flow of current, and it can induce new phenomena, such as the quantum tunnelling of magnetization. We discuss here, on the basis of density functional calculations, the novel and unconventional feature of colossal magnetic anisotropy--the strict impossibility of magnetization to rotate from the parallel to the orthogonal direction--which, owing to a quantum mechanical selection rule, the recently predicted Pt nanowire magnetism should exhibit. Model calculations suggest that the colossal magnetic anisotropy of a Pt chain should persist after weak adsorption on an inert substrate or surface step.

String tension and stability of magic tip-suspended nanowires.

Multishell helical gold nanowires were recently imaged by electron microscopy. We show theoretically that the contact with the gold tips at either end of the wire plays a crucial role and that local minima in the string tension rather than the total wire free energy determine the nanowire stability. Density functional electronic structure calculations of the simplest and thinnest coaxial gold and silver wires of variable radius and chirality were carried out. We found a string tension minimum for a single-tube gold nanowire that is chiral and consists of seven strands, in striking agreement with observation. In contrast, no such minimum was found for silver, where the s-d competition leading to surface reconstruction is lacking.