A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated.

The Hall coefficient RH of the cuprate superconductor YBa 2Cu3Oy was measured in magnetic fields up to 60 T for a hole concentration p from 0.078 to 0.152 in the underdoped regime. In fields large enough to suppress superconductivity, RH(T) is seen to go from positive at high temperature to negative at low temperature, for p0.08. This change of sign is attributed to the emergence of an electron pocket in the Fermi surface at low temperature. At p<0.08, the normal-state R H(T) remains positive at all temperatures, increasing monotonically as T→0.

We present results of the Q -1 and period shift, ΔP, for 3He confined in a 98% nominal open aerogel on a torsion pendulum. The aerogel is compressed uniaxially by 10% along a direction aligned to the torsion pendulum axis and was grown within a 400 μm tall pancake (after compression) similar to an Andronikashvili geometry. The result is a high Q pendulum able to resolve Q -1 and mass coupling of the impurity-limited 3He over the whole temperature range.

Previous criteria for the feasibility of reconstructing phase information from intensity measurements, both in x-ray crystallography and more recently in coherent x-ray imaging, have been based on the Maxwell constraint counting principle. We propose a new criterion, based on Shannon's utual information, that is better suited for noisy data or contrast that has strong priors not well modeled by continuous variables.

Mechanical dissipation poses a ubiquitous challenge to the performance of nanomechanical devices. Here we analyze the support-induced dissipation of high-stress nanomechanical resonators. We develop a model for this loss mechanism and test it on Si3N4 membranes with circular and square geometries. The measured Q values of different harmonics present a nonmonotonic behavior which is successfully explained.

Significant excitonic effects were observed in graphene by measuring its optical conductivity in a broad spectral range including the two-dimensional π-band saddle-point singularities in the electronic structure. The strong electron-hole interactions manifest themselves in an asymmetric resonance peaked at 4.62 eV, which is redshifted by nearly 600 meV from the value predicted by ab initio GW calculations for the band-to-band transitions.

Mesoporous silica with cubic symmetry has attracted interest from researchers for some time. Here, we present the room temperature synthesis of mesoporous silica nanoparticles possessing cubic Pm3?n symmetry with very high molar ratios (>50%) of 3-aminopropyl triethoxysilane. The synthesis is robust allowing, for example, co-condensation of organic dyes without loss of structure. By means of pore expander molecules, the pore size can be enlarged from 2.7 to 5 nm, while particle size decreases.

We demonstrate terahertz (THz) imaging and spectroscopy of a 15 × 15-mm2 single-layer graphene film on Si using broadband THz pulses. The THz images clearly map out the THz carrier dynamics of the grapheneon-Si sample, allowing us to measure sheet conductivity with sub-mm resolution without fabricating electrodes. The THz carrier dynamics are dominated by intraband transitions and the THz-induced electron motion is characterized by a flat spectral response.

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in two-dimensional materials, where even a line defect can divide and disrupt a crystal. These issues take on practical significance in graphene, which is a hexagonal, two-dimensional crystal of carbon atoms. Single-atom-thick graphene sheets can now be produced by chemical vapour deposition on scales of up to metres, making their polycrystallinity almost unavoidable.

The Macromolecular Diffraction Facility at the Cornell High Energy Synchrotron Source (MacCHESS) is a national research resource supported by the National Center for Research Resources of the US National Institutes of Health. MacCHESS is pursuing several research initiatives designed to benefit both CHESS users and the wider structural biology community.