Free Energy Approach to the Formation of an Icosahedral Structure during the Freezing of Gold Nanoclusters

The freezing of metal nanoclusters such as gold, silver, and copper exhibits a novel structural evolution. The formation of the icosahedral (Ih) structure is dominant despite its energetic metastability. This important phenomenon, hitherto not understood, is studied by calculating free energies of gold nanoclusters. The structural transition barriers have been determined by using the umbrella sampling technique combined with molecular dynamics simulations. Our calculations show that the formation of Ih gold nanoclusters is attributed to the lower free energy barrier from the liquid to the Ih phases compared to the barrier from the liquid to the face-centered-cubic crystal phases

Getting Jobs, Keeping Jobs, and Earning a Living Wage: Can Welfare Reform Work?

Most discussions of welfare and work have focused on how demographic characteristics, schooling, training, and work experience limit welfare mothers’ employment and wages, but they have largely ignored factors such as inappropriate workplace behaviors, expectations of discrimination and harassment, depression, alcoholism, and domestic violence, all of which may affect welfare mothers and make employment difficult. In this paper we review the prevalence of these individual-level barriers and argue that they, in combination with an economy which does not pay low-skill workers well, are likely to impede employment and self-sufficiency for a large proportion of welfare mothers. At the end of the review, we summarize the current state of knowledge about barriers to the employment of welfare recipients and suggest several ways in which welfare-to-work programs might address these barriers.

Syntactic comprehension of relative clauses and center embedding using pseudowords

Relative clause (RC) formation and center embedding (CE) are two primary syntactic operations fundamental for creating and understanding complex sentences. Ample evidence from previous cross-linguistic studies has revealed several similarities and differences between RC and CE. However, it is not easy to investigate the effect of pure syntactic constraints for RC and CE without the interference of semantic and pragmatic interactions. Here, we show how readers process CE and RC using a self-paced reading task in Korean. More interestingly, we adopted a novel self-paced pseudoword reading task to exploit syntactic operations of the RC and CE, eliminating the semantic and pragmatic interference in sentence comprehension. Our results showed that the main effects of RC and CE conform to previous studies. Furthermore, we found a facilitation effect of sentence comprehension when we combined an RC and CE in a complex sentence. Our study provides a valuable insight into how the purely syntactic processing of RC and CE assists comprehension of complex sentences

ELECTROMYOGRAPHY AND KINEMATIC CHARACTERISTICS OF OBSTACLE GAIT IN ELDERLY PARKINSON’S PATIENTS

INTRODUCTION: Falls associated with tripping over an obstacle can be dangerous, yet little is known about the strategies used for stepping over obstacles in elderly Parkinson's patients. The purpose of this study was to investigate the lower extremity muscle activity and kinematics of obstacle gait in Parkinson's patients

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficiently capture long-range electrostatics in ab initio QM/MM calculations. Here, a further simplification to the model is proposed, where the outer MM charges are projected onto inner MM atom positions (instead of ESP grid positions). This enables a representation of the long-range MM electrostatic potential via augmentary charges (AC) on inner MM atoms. Combined with the long-range electrostatic correction function from Cisneros et al. [J. Chem. Phys. 143, 044103 (2015)] to smoothly switch between inner and outer MM regions, this new QM/MM-AC electrostatic model yields accurate and continuous ab initio QM/MM electrostatic energies with a 10 Å cutoff between inner and outer MM regions. This model enables efficient QM/MM cluster calculations with a large number of MM atoms as well as QM/MM calculations with periodic boundary conditions