The millimeter-wave spectrum of acetaldehyde in its two lowest torsional states

A large number of new millimeter-wave spectral lines of gaseous acetaldehyde have been measured at frequencies up to 250 GHz. These lines arise from rotational transitions of acetaldehyde in its two lowest (v_t = 0,1) torsional states and involve angular momentum quantum numbers J ≤ 12 and K ≤ 10. A global data set consisting of 562 lines has been obtained by combining the millimeter-wave lines with previously measured lower frequency data involving the two lowest torsional states. This data set has been analyzed via an internal axis method previously used to study the spectra of CH₃OH and CH₃SH. The root-mean-square deviation of the fit is only 685 kHz. An analogous least-squares fit to 335v_t = 0 lines yields a root-mean-square deviation of 269 kHz.     

Phase diagram of a geometrically frustrated triangular-lattice antiferromagnet in a magnetic field

The magnetic phase diagram of a geometrically frustrated triangular-lattice antiferromagnet is evaluated as a function of magnetic field and anisotropy using a trial spin state built from harmonics of a fundamental ordering wave vector. A noncollinear incommensurate state, observed to be chiral and ferroelectric in CuFeO2, appears above a collinear state with 4 sublattices (SLs). The apparent absence of multiferroic behavior for predicted chiral, noncollinear 5-SL states poses a challenge to theories of the ferroelectric coupling in CuFeO2.     

Characterization of an actively linearized ultrabroadband chirped laser with a fiber-laser optical frequency comb

The optical frequency sweep of an actively linearized, ultrabroadband, chirped laser source is characterized through optical heterodyne detection against a fiber-laser frequency comb. Frequency sweeps were measured over approximately 5 THz bandwidths from 1530 nm to 1570 nm. The dominant deviation from linearity resulted from the nonzero dispersion of the fiber delay used as a reference for the sweep linearization. Removing the low-order dispersion effects, the residual sweep nonlinearity was less than 60 kHz rms, corresponding to a constant chirp with less than 15 ppb deviation across the 5 THz sweep.     

Theoretical analysis of aggregation in block‐copolymer films: The optical signature

We focus this work on the theoretical investigation of the block‐copolymer poly[oxyoctyleneoxy‐(2,6‐dimethoxy‐1,4phenylene‐1,2‐ethinylene‐phenanthrene‐2,4diyl) named as LaPPS19, recently proposed for optoelectronic applications. We used for that a variety of methods, from molecular mechanics to quantum semiempirical techniques (AM1, ZINDO/S‐CIS). Our results show that as expected isolated LaPPS19 chains present relevant electron localization over the phenanthrene group. We found, however, that LaPPS19 could assemble in a π‐stacked form, leading to impressive interchain interaction; the stacking induces electronic delocalization between neighbor chains and introduces new states below the phenanthrene‐related absorption; these results allowed us to associate the red‐shift of the absorption edge, seen in the experimental results, to spontaneous π‐stack aggregation of the chains. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Coexistence of self-organized criticality and intermittent turbulence in the solar corona

An extended data set of extreme ultraviolet images of the solar corona provided by the SOHO spacecraft is analyzed using statistical methods common to studies of self-organized criticality (SOC) and intermittent turbulence (IT). The data exhibit simultaneous hallmarks of both regimes: namely, power-law avalanche statistics as well as multiscaling of structure functions for spatial activity. This implies that both SOC and IT may be manifestations of a single complex dynamical process entangling avalanches of magnetic energy dissipation with turbulent particle flows.     

Expectation-maximization for Bayes-adaptive POMDPs

Bayes-adaptive POMDPs (BAPOMDPs) are partially observable Markov decision problems in which uncertainty in the state-transition and observation-emission probabilities can be captured by a prior distribution over the model parameters. Existing approaches to solving BAPOMDPs rely on model and trajectory sampling to guide exploration and, because of the curse of dimensionality, do not scale well when the degree of model uncertainty is large. In this paper, we begin by presenting two expectation-maximization (EM) approaches to solving BAPOMPs via finite-state controller (FSC) optimization, which at their foundation are extensions of existing EM algorithms for BAMDPs to the more general BAPOMDP setting. The first is a sampling-based EM algorithm that optimizes over a finite number of models drawn from the BAPOMDP prior, and as such is only appropriate for smaller problems with limited model uncertainty; the second approach leverages variational Bayesian methods to ensure tractability without sampling, and is most appropriate for larger domains with greater model uncertainty. Our primary novel contribution is the derivation of the constrained VB-EM algorithm, which addresses an unfavourable preference that often arises towards a certain class of policies when applying the standard VB-EM algorithm. Through an empirical study we show that the sampling-based EM algorithm is competitive with more conventional sampling-based approaches in smaller domains, and that our novel constrained VB-EM algorithm can generate quality solutions in larger domains where sampling-based approaches are no longer viable.     

Metamagnetic phase transition in a diruthenium compound with interpenetrating sublattices

The diruthenium compound [Ru₂(O₂CMe)₄]₃[Cr(CN)₆] may be the only known material that contains two weakly-coupled, magnetically-ordered sublattices occupying the same three-dimensional volume. Due to the strong easy-plane anisotropy on each Ru₂ complex, the moment of each sublattice is constrained to one of the eight cubic diagonals. At low fields, the two sublattices are antiferromagnetically aligned by weak dipolar and deformation energies. But above a metamagnetic critical field of about 1000 Oe, the sublattice moments become ferromagnetically aligned and the net magnetization increases dramatically. We have successfully modeled this metamagnetic transition by assuming that the individual sublattice spin configurations are only weakly distorted by the magnetic field. This model suggests that the ground state of each sublattice undergoes a phase transition at a pressure of about 7 kbar. The drop in the sublattice moment and the rise in the sublattice susceptibility above 7 kbar can be explained by a high- to low-spin transition (S = 3/2 to 1/2) on the mixed-valent diruthenium complexes.     

A fluorescence displacement assay for antidepressant drug discovery based on ligand-conjugated quantum dots

The serotonin (5-hydroxytryptamine, 5-HT) transporter (SERT) protein plays a central role in terminating 5-HT neurotransmission and is the most important therapeutic target for the treatment of major depression and anxiety disorders. We report an innovative, versatile, and target-selective quantum dot (QD) labeling approach for SERT in single Xenopus oocytes that can be adopted as a drug-screening platform. Our labeling approach employs a custom-made, QD-tagged indoleamine derivative ligand, IDT318, that is structurally similar to 5-HT and accesses the primary binding site with enhanced human SERT selectivity. Incubating QD-labeled oocytes with paroxetine (Paxil), a high-affinity SERT-specific inhibitor, showed a concentration- and time-dependent decrease in QD fluorescence, demonstrating the utility of our approach for the identification of SERT modulators. Furthermore, with the development of ligands aimed at other pharmacologically relevant targets, our approach may potentially form the basis for a multitarget drug discovery platform.