Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₆ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.     

Theory of correlations in partly labelled homopolymer melts

Small-angle neutron scattering by a polymer melt with partly tagged chains is considered. When several types of chain (differently labelled) are present in the system a new long-range correlation effect which modifies the scattering spectrum is predicted. This effect will arise because of the chemical polydispersity of the sample. A general formalism is developed to calculate the scattering intensity and is applied to special cases: diblock and triblock chains. It is shown that even a small chemical polydispersity leads to important long-range fluctuations and modifies the scattering spectrum substantially.     

Two Isomers of C60F48: Computed Inter-isomeric Equilibrium

C₆₀F₄₈ has been known to exist in two isomeric forms of D₃ and S₆ symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D₃ isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).     

Targeting T cells against brain tumors with a bispecific ligand-antibody conjugate

Haemophilus influenzae is a bacterium of medical interest of which the entire genome has been sequenced. The proteome of the microorganism has been analyzed by two-dimensional gel electrophoresis, during which immobilized pH 3-10 gradient strips were used and approximately 300 proteins were identified. In order to detect additional, basic proteins, we analyzed the soluble protein fraction of H. influenzae and the proteins of fractions collected from affinity chromatography on heparin, by two-dimensional gel electrophoresis, using for the first-dimensional separation immobilized pH gradient strips comprising the pH region of 6-11. The protein spots were analyzed by matrix-assisted laser desorption ionization-mass spectrometry. One hundred and two proteins were identified, of which 58 were identified for the first time. A large percentage of the basic proteins represent nucleic acid binding and, in particular, ribosomal proteins. The locations of the identified basic proteins of H. influenzae are indicated in a two-dimensional map.     

Mobilising information systems scholarship for a circular economy: Review,synthesis, and directions for future research

One of today's grand societal challenges is to replace the current ‘take‐make‐waste’ economic model with a circular economic model that allows a gradual decoupling of economic activities from the consumption of finite virgin resources. While circular economy (CE) scholars have long lauded digital technologies such as sensors, distributed ledgers, or platforms as key enablers, our own community has not fully explored the potentials of information systems (IS) for a CE. Considering recent technological advances in software and hardware and our history of helping address wicked challenges, we believe the time is ripe to mobilise IS scholarship for a CE. Our findings from an interdisciplinary literature review show that research has primarily examined IS potentials for increasing efficiency of isolated intra‐organisational processes while neglecting the larger sustainability potential of IS to establish circular material flows—that is, slow down and close material loops across entire product lifecycles. In response, we propose directions for IS research that develop our knowledge of how IS can help understand and enact circular material flows to intensify and extend use of products and components and recycle waste materials. Our directions offer pathways to building and evaluating the problem‐solution pairing that could characterise a prolific CE‐IS relationship.     

1993: Axline's eight principles of play therapy revisited.

Examined V. Axlines's book, Play Therapy (1947) which includes 8 basic principles on non-directive play therapy. Student responses to learning these principles in play therapy classes were also examined. Each student was assigned a play therapy client and was observed and assisted directly by the instructor, a licensed clinical psychologist. Clients were mildly trouble children (aged 5–10 yrs) and were selected from a referral base by the instructor as appropriate for the course. As the semester progressed and students gained direct experience, weekly small (3–4 student) group discussions were held to explore in-depth understanding of play therapy principles and how these principles are put into practice. It is concluded that Axline's book remains a classic text and a foremost resource in the field. Coupling it with experiential learning is an invaluable basis for teaching play therapy. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Sheet metal forming of piezoceramic-metal-laminar structures—Simulation and experimental analysis

Adaptive systems with piezoelectric components offer significant opportunities for the active control of dynamic behaviour. Vibration and acoustics control as well as structural health monitoring are also possible. However ineffective production technologies prevent industrial applications. The authors are therefore proposing the integration of piezo-modules inside a double-layer sheet. The use of semi-cured adhesive avoids shear-forces being transferred to the piezo-modules during forming. After forming the adhesive will cure and the transfer of piezoelectric strain to the sheet is made possible. A detailed finite-element-model incorporating the electro-mechanical characteristics of the piezo-modules has been developed. The simulation results were validated experimentally.