848 resultados para Graph-theoretical descriptors


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Much has been written about youth crime, justice and corrections in Hong Kong in the past three decades, in particular, about the historical roots of the youth justice system, causes of juvenile delinquency, and the outcomes of different rehabilitative programmes for young offenders. However, little is known in theory, practice and policy about how community-based and custodial sentences can achieve the goals of rehabilitation and correction for young offenders. In this paper, the author analyses the purposes of penal measures with reference to the classical theories of punishment, rather than empirical data or statistics. The author argues that a community-based sentence, in many respects, performs as or more effectively than a custodial programme in achieving the various sentencing aims.

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B3LYP/6-31G(d) calculations of structures, energies, and infrared spectra of several rearrangement products of (hetero)aromatic nitrenes and carbenes are reported. 3-Isoquinolylnitrene 36 ring closes to the azirine 37 prior to ring expansion to the potentially stable but unobserved seven-membered-ring carbodiimide 38 and diazacycloheptatrienylidene C-s-39S. A new, stable cycloheptatrienylidene, C-s-19S, is located on the naphthylcarbene energy surface. 4-Quinolylnitrene undergoes reaction via the azirine 50 in solution, but ring expansion to the stable seven-membered-ring ketenimine 47 under Ar matrix photolysis conditions. There is excellent agreement between calculated infrared spectra of 1,5-diazacyclohepta-1,2,4,6-tetraene 54 (obtained by photolysis of 4-pyridyl azide), 1-azacyclohepta-1,2,4,6-tetraene 5, 1-azacyclohepta-1,3,5,6-tetraene 55, and 1-azacyclohepta-1,3,4,6-tetraene 56 and the available experimental data.

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Using the B3LYP/6-31G* ab initio method, we have studied the rotation about the C=C bonds in 15 push-pull ethylenes of the general formula (X,Y)C=C(CHO)(2) [X, Y = NH2, NHCH3, N(CH3)(2), OCH3, SCH3] in the gas phase. Two stationary points (minimum and transition state) were located for all compounds. The geometry, dipole moments, natural bond orbital atomic charges, as well as the rotational barriers were examined. The torsion angle 0 depends essentially on the presence or absence of intramolecular hydrogen bonds, and the barrier is a function of the torsion angle. (C) 2002 Elsevier Science B.V. All rights reserved.

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Recent reports indicate that several descriptors of pain sensations in the McGill Pain Questionnaire (MPQ) are difficult to classify within MPQ sensory subcategories because of incomprehension, underuse, or ambiguity of usage. Adopting the same methodology of recent studies, the present investigation focused on the affective and evaluative subcategories of the MPQ. A decision rule revealed that only 6 of 18 words met criteria for the affective category and 5 of 11 words met criteria for the evaluative category, thus warranting a reduced list of words in these categories. This reduction, however, led to negligible loss of information transmitted. Despite notable changes in classification, the intensity ratings of the retained words correlated very highly with those originally reported for the MPQ. In conclusion, although the intensity ratings of MPQ affective and evaluative descriptors need no revision, selective reduction and reorganization of these descriptors can enhance the efficiency of this approach to pain assessment. [copy ] 2001 by the American Pain Society