Integration with respect to operator-valued measures with applications to quantum estimation theory

Summary This paper is concerned with the development of an integration theory with respect to operator-valued measures which is required in the study of certain convex optimization problems. These convex optimization problems in their turn are rigorous formulations of detection theory in a quantum communication context, which generalise classical (Bayesian) detection theory. The integration theory which is developed in this paper is used in conjunction with convex analysis in Banach spaces to give necessary and sufficient conditions of optimality for this class of convex optimization problems.This research has been supported by the Air Force Office of Scientific Research under Grants AFOSR 77-3281D and AFOSR 82-0135 and the National Science Foundation under Grant NSF ENG 76-02860. A portion of this research was done while the first author was a CNR Visiting Professor at Istituto Matematico U. Dini, Università di Firenze, Italy.     

Sylvone, a new furanoid lignan of

The structure of a novel 2,3,4- trisubstituted furanoid lignan, designated sylvone, was established as from detailed spectroscopical and chemical studies.     

Conventionality of Simultaneity and the Tippe Top Paradox in Relativity

In this paper we critically examine a recently posed paradox (tippe top paradox in relativity) and its suggested resolution. A tippe top when spun on a table, tips over after a few rotations and eventually stands spinning on its stem. The ability of the top to demonstrate this charming feat depends on its geometry (all tops are not tippe tops). To a rocket-bound observer the top geometry should change because of the Lorentz contraction. This gives rise to the possibility that for a sufficiently fast observer the geometry of the top may get altered to such an extent that the top may not tip over! This is certainly paradoxical since a mere change of the observer cannot alter the fact that the top tips over on the table. In an effort to resolve the issue the authors of the paradox compare the equations of motion of the particles of the top from the perspective of the inertial frames of the rocket and the table and observe among other things that (1) the relativity of simultaneity plays an essential role in resolving the paradox and (2) the puzzle in some way is connected with one of the corrolaries of special relativity that the notion of rigidity is inconsistent with the theory. We show here that the question of the incompatibility of the notion of rigidity with special relativity has nothing to do with the current paradox and the role of the lack of synchronization of clocks in the context of the paradox is grossly over-emphasized. The conventionality of simultaneity of special relativity and the notion of the standard (Einstein) synchrony in the Galilean world have been used to throw light on some subtle issues concerning the paradox.     

The effect of aryl nitration on gas sorption and permeation in polysulfone

CO_2, CH_4, O_2, and N₂ permeability and solubility of unmodified and aryl-nitrated polysulfone were determined at 35°C and pressures up to 20 atm. The degree of nitration was varied from 0 to 2 nitro groups per repeat unit. The permeability and diffusion coefficients for all gases decreased with increasing degree of nitro substitution. The decrease in gas diffusivity is attributed to a combination of decreased fractional free volume and decreased torsional mobility with increasing degree of substitution. The solubilities of N_2, O_2, and CH₄ do not show a systematic dependence on degree of substitution. However, CO₂ solubility apparently goes through a minimum as the degree of substitution is increased. CO₂ solubility may be influenced by a competition between increases in polymer polarity (favoring higher solubility) and lower free volume (favoring lower solubility) that accompanies increases in the polar nitro substituent concentration. CO₂/CH₄ solubility selectivity increases monotonically as the degree of substitution increases. CO₂/CH₄ permselectivity and diffusivity selectivity increased with increasing degree of substitution. © 1995 John Wiley & Sons, Inc.     

Sylvone,a new furanoid lignan ofpiper sylvaticum

The structure of a novel 2,3,4- trisubstituted furanoid lignan, designated sylvone, was established as $\text{1}$ from detailed spectroscopical and chemical studies.     

Controlling open‐shell loading in norbornene‐based radical polymers modulates the solid‐state charge transport exponentially

Radical polymers are an emerging class of electronically active macromolecules; however, the fundamental mechanism by which charge is transferred in these polymers has yet to be established in full. To address this issue, well‐defined norbornene‐based nitroxide radical polymers were synthesized using the controlled ring‐opening metathesis polymerization technique. These polymers were blended in solution with a quenched, electrically insulating hydroxylamine derivative to dilute the radical content of the system. Electron paramagnetic resonance spectroscopy data were used to characterize the radical content as well as to reveal that hydrogen atom transfer occurred between the open‐shell and closed‐shell polynorbornene derivatives when they were blended in solution. Using these platform macromolecules, we demonstrate that the systematic manipulation of the radical content in open‐shell macromolecules leads to exponential changes in the macroscopic electrical conductivity. When coupled with the fact that these materials show a clear temperature‐independent charge transport behavior, a picture emerges that charge transfer in radical polymers is dictated by a tunneling mechanism between localized donor and acceptor sites within the redox‐active thin films. These results constitute the first experimental insight into the mechanism of solid‐state electrical conduction in radical polymers, and this provides a design paradigm for open‐shell macromolecular charge transport. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55, 1516–1525     

Predicting Absorption-Distribution Properties of Neuroprotective Phosphine-Borane Compounds Using In Silico Modeling and Machine Learning

Phosphine-borane complexes are novel chemical entities with preclinical efficacy in neuronal and ophthalmic disease models. In vitro and in vivo studies showed that the metabolites of these compounds are capable of cleaving disulfide bonds implicated in the downstream effects of axonal injury. A difficulty in using standard in silico methods for studying these drugs is that most computational tools are not designed for borane-containing compounds. Using in silico and machine learning methodologies, the absorption-distribution properties of these unique compounds were assessed. Features examined with in silico methods included cellular permeability, octanol-water partition coefficient, blood-brain barrier permeability, oral absorption and serum protein binding. The resultant neural networks demonstrated an appropriate level of accuracy and were comparable to existing in silico methodologies. Specifically, they were able to reliably predict pharmacokinetic features of known boron-containing compounds. These methods predicted that phosphine-borane compounds and their metabolites meet the necessary pharmacokinetic features for orally active drug candidates. This study showed that the combination of standard in silico predictive and machine learning models with neural networks is effective in predicting pharmacokinetic features of novel boron-containing compounds as neuroprotective drugs.     

Solvent Effects on the Photophysical Properties of a Donor–acceptor Based Schiff Base

Journal of Fluorescence - In this work, a donor–acceptor substituted aromatic system ((E)-N-((E)-3-(4 (dimethylamino)phenyl) allylidene)-4-(trifluoromethyl) benzenamine (DPATB) has been...     

Dithioannulation of Alkynes

A direct method for the preparation of 2,3-diphenyl-1,4-dithiins has been developed. The process involves treating alkynes with nickel bisdiphenyl-dithiolene in refluxing chlorobenzene in the presence of pyridine. Pyridine appears to be essential in order to avoid further transformation of 1,4-dithiins to thiophenes.     

Theoretical study of the electronic nonadiabatic transitions in the photoelectron spectroscopy of F2O

The photoelectron spectrum of F2O pertaining to ionizations to the ground (X2B1) and low-lying excited electronic states (A2B2, B2A1, and C2A2) of F2O+ is investigated theoretically. The near equilibrium potential energy surfaces of the ground electronic state (X2B1) of F2O and the mentioned ground and excited electronic states of F2O+ reported by Wang et al. ( J. Chem. Phys. 2001, 114, 10682) for the C2v configuration are extended for the Cs geometry assuming a harmonic vibration along the asymmetric stretching mode. The vibronic interactions between the A2B2 and B2A1 electronic states of F2O+ are treated within a linear coupling approach, and the strength of the vibronic coupling parameter is calculated by an ab initio method. The nuclear dynamics is simulated by both time-independent quantum mechanical and time-dependent wave packet approaches. Although the first photoelectron band exhibits resolved vibrational progression along the symmetric stretching mode, the second one is highly overlapping. The latter is attributed to the nonadiabatic interactions among the energetically close A2B2, B2A1, and C2A2 electronic states of F2O+. The theoretical findings are in good accord with the available experimental results.