Mechanical manipulations of single biological molecules have revealed highly dynamic and mechanical processes at the molecular level. Recent developments have permitted examination of the impact of torque on these processes and visualization of detailed molecular motions, enabling studies of increasingly complex systems. Here we highlight some recent important discoveries. © 2014 Elsevier Inc.

Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site molecular fluids has so far been limited by complications due to the implicit molecular geometry constraints on the site densities, whose resolution typically requires expensive Monte Carlo methods. Here, we present a general scheme of circumventing this so-called inversion problem: compressed representations of the orientation density.

Most approaches to high-capacity 3D optical data storage (ODS) require confinement of the writing action to a specified depth in the writing medium. This is achieved by a nonlinear photoresponse, usually two-photon absorption, which requires a pulsed long-wavelength source. Fluorescence photobleaching of a dye/polymer composite can be used at a short wavelength to store data at the diffraction limit in a layered storage medium.

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory.

We report that strong perpendicular magnetic anisotropy of the ferromagnetic layer in a W/CoFeB/MgO multilayer structure can be established by inserting a Hf layer as thin as 0.25 nm between the W and CoFeB layers. The Hf spacer also allows transmission of spin currents generated by an in-plane charge current in the W layer to apply strong spin torque on the CoFeB, thereby enabling current-driven magnetic switching. The antidamping-like and field-like components of the spin torque exerted on a 1 nm CoFeB layer are of comparable magnitudes in this geometry.

Controlling superstructure of binary nanoparticle mixtures in three dimensions from self-assembly opens enormous opportunities for the design of materials with unique properties. Here we report on how the intimate coupling of synthesis, in-depth electron tomographic characterization and theory enables exquisite control of superstructure in highly ordered porous three-dimensional continuous networks from single and binary mixtures of metal nanoparticles with a triblock terpolymer.

In the quest to increase the critical temperature Tc of cuprate superconductors, it is essential to identify the factors that limit the strength of superconductivity. The upper critical field Hc2 is a fundamental measure of that strength, yet there is no agreement on its magnitude and doping dependence in cuprate superconductors. Here we show that the thermal conductivity can be used to directly detect Hc2 in the cuprates YBa2Cu3Oy, YBa2Cu4O8 and Tl2Ba2CuO6+δ, allowing us to map out Hc2 across the doping phase diagram.

Schemes for X-ray imaging single protein molecules using new x-ray sources, like x-ray free electron lasers (XFELs), require processing many frames of data that are obtained by taking temporally short snapshots of identical molecules, each with a random and unknown orientation. Due to the small size of the molecules and short exposure times, average signal levels of much less than 1 photon/pixel/frame are expected, much too low to be processed using standard methods. One approach to process the data is to use statistical methods developed in the EMC algorithm (Loh & Elser, Phys. Rev.