Towards breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions

Methodological progress is reported in the challenging direction of a black-box-type variational solution of the (ro)vibrational Schr\"odinger equation applicable to floppy, polyatomic systems with multiple large-amplitude motions. This progress is achieved through the combination of (i) the numerical kinetic-energy operator (KEO) approach of [E. M\'atyus, G. Czak\'o, and A. G. Cs\'asz\'ar, J. Chem. Phys. 130, 134112 (2009)] and (ii) the Smolyak non-product grid method of [G. Avila and T. Carrington, Jr., J. Chem. Phys. 131, 174103 (2009)]. The numerical representation of the KEO makes it possible to choose internal coordinates and a body-fixed frame best suited for the molecular system. The Smolyak scheme reduces the size of the direct-product grid representation by orders of magnitude, while retaining some of the useful features of it. As a result, multi-dimensional (ro)vibrational states are computed with system-adapted coordinates, a compact basis- and grid-representation, and an iterative eigensolver. Details of the methodological developments and the first numerical applications are presented for the CH$_4\cdot$Ar complex treated in full (12D) vibrational dimensionality

Increasing Productivity of Retained Employees After a Workforce Reduction

There is an increased use of downsizing across telecommunications in the northeast United States, and organizational leaders are challenged to motivate the productivity of the retained employees. Guided by systems theory, the purpose of this single case study was to explore successful downsizing strategies of a small group of organizational leaders and managers in the operations of telecommunications in the northeast United States. The study participants, chosen for their motivation success in motivation after downsizing, consisted of 2 purposefully selected business leaders who completed individual, face-to-face interviews and a focus group of 5 managers. The coding of data and word clusters from data obtained from the interviews and focus group led to 4 emergent themes of organizational communication, leadership, employee motivation, and work-life balance. The participant responses showed through topic saturation that communication and work-life balance were the most important major themes. The findings from this study suggest that communication during all phases of downsizing can add to the employees\u27 motivation and employees understanding of what leadership expects from them. When organizational leaders communicate a message of a better work-life balance, positive social change may occur, creating a more productive and loyal employee. When employees have a healthy work-life balance, there are significant benefits to their work organizations, families, and home lives

Novel (Hetero)arylalkenyl propargylamine compounds are protective in toxin-induced models of Parkinson's disease

Background: Mitochondrial dysfunction, oxidative stress and their interplay are core pathological features of Parkinson's disease. In dopaminergic neurons, monoamines and their metabolites provide an additional source of reactive free radicals during their breakdown by monoamine oxidase or auto-oxidation. Moreover, mitochondrial dysfunction and oxidative stress have a supraadditive impact on the pathological, cytoplasmic accumulation of dopamine and its subsequent release. Here we report the effects of a novel series of potent and selective MAO-B inhibitory (hetero)arylalkenylpropargylamine compounds having protective properties against the supraadditive effect of mitochondrial dysfunction and oxidative stress. Results: The (hetero)arylalkenylpropargylamines were tested in vitro, on acute rat striatal slices, pretreated with the complex I inhibitor rotenone and in vivo, using the 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) induced acute, subchronic, and chronic experimental models of Parkinson's disease in mice. The compounds exhibited consistent protective effects against i) in vitro oxidative stress induced pathological dopamine release and the formation of toxic dopamine quinone in the rat striatum and rescued tyrosine hydroxylase positive neurons in the substantia nigra after rotenone treatment; ii) in vivo MPTP-induced striatal dopamine depletion and motor dysfunction in mice using acute and subchronic, delayed application protocols. One compound (SZV558) was also examined and proved to be protective in a chronic mouse model of MPTP plus probenecid (MPTPp) administration, which induces a progressive loss of nigrostriatal dopaminergic neurons. Conclusions: Simultaneous inhibition of MAO-B and oxidative stress induced pathological dopamine release by the novel propargylamines is protective in animal models and seems a plausible strategy to combat Parkinson's disease

Orientational decoherence within molecules and emergence of the molecular shape

The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the nuclei. For this picture, an elementary formalism of decoherence theory is developed and numerical results are presented for few-particle systems. The numerical examples suggest that the electron-nucleus Coulomb interaction is sufficient for inducing a blurred shape with strong quantum coherences in compounds of the lightest elements, H$_2$, D$_2$, T$_2$, and HeH$^+$

Analyzing the Effects of a Column in front of a Bottleneck in a Transportation Infrastructure using Real-World Trajectories

In this paper, the effects of placing a column in front of a bottleneck in a real environment under everyday conditions are investigated regarding to person densities, pedestrian flows and personal distances. The study area is a transport infrastructure in Vienna with an attached shopping mall and the column was positioned at various locations in front of the entrance of the shopping mall. For the data analysis, the person trajectories of several scenarios were recorded using video-based sensors. In the scenarios with the column, the densities in front of the bottleneck increased but flows got a nuance smoother with less stop-and-go movements

Empirical Findings from an Ascending Stair Evacuation Exercise in a Subway Station

Crowd simulations have proven to be a valuable numerical tool for evacuation analysis. There is series of research and empirical evacuation studies for infrastructures and buildings. In contrast to research on evacuation via descending stairs, little attention has been given to ascending stairs, but they are an important criterion, especially in subway stations with high passenger frequencies. In this paper, we present the findings from an evacuation exercise in a subway station with long ascending stairs. The empirical findings showed an increasing walking time on the ascending stairs during evacuation. Also, the flow rate differs with higher flow rates at the beginning of the stairs and lower values at the end of the stairs. The mechanism behind these results has still to be investigated, but the findings already provide an interesting basis for modelling and validating evacuation simulations over long ascending stairs