First-principles phase-coherent transport in metallic nanotubes with realistic contacts

We present first-principles calculations of phase coherent electron transport in a carbon nanotube (CNT) with realistic contacts. We focus on the zero-bias response of open metallic CNT's considering two archetypal contact geometries (end and side) and three commonly used metals as electrodes (Al, Au, and Ti). Our ab initio electrical transport calculations make, for the first time, quantitative predictions on the contact transparency and the transport properties of finite metallic CNT's. Al and Au turn out to make poor contacts while Ti is the best option of the three.     

The contribution of high frequencies to human brain activity underlying horizontal localization of natural spatial sounds

Background  

In the field of auditory neuroscience, much research has focused on the neural processes underlying human sound localization. A recent magnetoencephalography (MEG) study investigated localization-related brain activity by measuring the N1m event-related response originating in the auditory cortex. It was found that the dynamic range of the right-hemispheric N1m response, defined as the mean difference in response magnitude between contralateral and ipsilateral stimulation, reflects cortical activity related to the discrimination of horizontal sound direction. Interestingly, the results also suggested that the presence of realistic spectral information within horizontally located spatial sounds resulted in a larger right-hemispheric N1m dynamic range. Spectral cues being predominant at high frequencies, the present study further investigated the issue by removing frequencies from the spatial stimuli with low-pass filtering. This resulted in a stepwise elimination of direction-specific spectral information. Interaural time and level differences were kept constant. The original, unfiltered stimuli were broadband noise signals presented from five frontal horizontal directions and binaurally recorded for eight human subjects with miniature microphones placed in each subject's ear canals. Stimuli were presented to the subjects during MEG registration and in a behavioral listening experiment.     

Equilibria of the three-body problem with rigid dumb-bell satellite

This paper is concerned with the orbital–rotational motion of an asymmetric dumb-bell (two masses with fixed distance among them) under the attraction of a central body. For this model, we find some equilibria and give sufficient conditions for their stability.     

Bounds for the Kirchhoff index of regular graphs via the spectra of their random walks

Using probabilistic tools, we give tight upper and lower bounds for the Kirchhoff index of any d‐regular N‐vertex graph in terms of d, N, and the spectral gap of the transition probability matrix associated to the random walk on the graph. We then use bounds of the spectral gap of more specialized graphs, available in the literature, in order to obtain upper bounds for the Kirchhoff index of these specialized graphs. As a byproduct, we obtain a closed‐form formula for the Kirchhoff index of the d‐dimensional cube in terms of the first inverse moment of a positive binomial variable. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

On the Kirchhoff index of regular graphs

Using probabilistic tools, we give a compact formula for the Kirchhoff index of any d‐regular N‐vertex graph in terms of d, N, and Kemeny's constant, as well as general upper and lower bounds in terms of d and N. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Moran's genetics model via electric networks

Using the electric approach, we derive exact and asymptotic closed form formulas for hitting times in symmetric cases of the Moran's genetics model.     

Linked Supramolecular Building Blocks for Enhanced Cluster Formation

Methylene‐bridged calix[4]arenes have emerged as extremely versatile ligand supports in the formation of new polymetallic clusters possessing fascinating magnetic properties. Metal ion binding rules established for this building block allow one to partially rationalise the complex assembly process. The ability to covalently link calix[4]arenes at the methylene bridge provides significantly improved control over the introduction of different metal centres to resulting cluster motifs. Clusters assembled from bis‐calix[4]arenes and transition metal ions or 3d‐4f combinations display characteristic features of the analogous calix[4]arene supported clusters, thereby demonstrating an enhanced and rational approach towards the targeted synthesis of complex and challenging structures.     

Facile Interchange of 3d and 4f Ions in Single‐Molecule Magnets: Stepwise Assembly of [Mn4], [Mn3Ln] and [Mn2Ln2] Cages within Calix[4]arene Scaffolds

The central Mn^II ions in a series of calix[4]arene‐stabilised butterflies can be sequentially replaced with Ln^III ions, maintaining the structural integrity of the molecule but transforming its magnetic properties. The replacement of Mn^II for Gd^III allows for the examination of the transferability of spin‐Hamiltonian parameters within the family as well as permitting their reliable determination. The introduction of the 4f ions results in weaker intramolecular magnetic exchange, an increase in the number of low‐lying excited states, and an increase in magnetisation relaxation, highlighting the importance of exchange over single‐ion anisotropy for the observation of SMM behaviour in this family of complexes. The presence of the [TM^II/III(TBC[4])(OH)(solvent)] metalloligand (TM=transition metal, TBC=p‐tBu‐calix[4]arene) suggests that magnetic calix[n]arene building blocks can be employed to encapsulate a range of different “guests” within structurally robust “hosts”.     

Scatter search for minimizing weighted tardiness in a single machine scheduling with setups

Single machine scheduling problems have many real-life applications and may be hard to solve due to the particular characteristics of some production environments. In this paper, we tackle the single machine scheduling problem with sequence-dependent setup times with the objective of minimizing the weighted tardiness. To solve this problem, we propose a scatter search algorithm which uses path relinking in its core. This algorithm is enhanced with some procedures to speed-up the neighbors’ evaluation and with some diversification and intensification techniques, the latter taking some elements from iterated local search. We conducted an experimental study across a well-known set of instances to analyze the contribution of each component to the overall performance of the algorithm, as well as to compare our proposal with the state-of-the-art metaheuristics, obtaining competitive results. We also propose a new benchmark with larger and more challenging instances and provide the first results for them.