SYNTHESIS, THERMAL-STABILITY AND X-RAY CRYSTAL-STRUCTURE OF THE BIS(CYCLOPENTADIENYL)YTTERBIUM NAPHTHOXIDE DERIVATIVE (C5H5)2YB(OC10H7)(THF)

Cp3Yb (Cp = C5H5) reacts with a-naphthol (HNP) in THF to form Cp2Yb(NP)(THF) (1), which crystallizes in the space group P2(1)/n with unit cell dimensions a = 8.084(2), b = 15.996(6), c = 15.973(7) angstrom, beta = 98.95(3), V = 2040.3 angstrom and D(calc.) = 1.69 g cm-3 for Z = 4. Least-squares refinement based on 2242 observed reflections converged to a final R value of 0.081. The average Yb-C(Cp) distance is 2.60(2) angstrom and Yb-O(THF) and Yb-O(NP) distances are 2.30(1) and 2.06(1) angstrom, respectively. The title compound loses the coordinated THF molecule readily by heating under vacuum to give dimeric [Cp2Yb(NP)]2 (2), which undergoes disproportionation to give Cp3Yb and Yb(NP)3 on heating above 230-degrees-C.

SYNTHESES OF METHYLCYCLOPENTADIENYL DERIVATIVES OF LANTHANIDES (LN = LA-ND) AND CRYSTAL-STRUCTURES OF [(THF)2LI(MU-CL)2]2[MECPND(THF)] AND [LI(DME)3][MECPLA(NPH2)3]

The reaction of LnCl3.2LiCl with 1 equiv of MeCpNa in THF gives the complexes [(THF)2Li(mu-Cl)2]2[MeCpLn(THF)] (Ln = Nd (1), La (2)) in good yield. These precursors react further with 2 equiv of LiNPh2 to produce the new complexes [Li(DME)3][MeCpLn(NPh2)3] (Ln = La (3), Pr (4), Nd (5)). They have been characterized by elemental analyses and IR and NMR spectra, as well as by structural analyses of 1 and 3. The chloride 1 crystallizes in the monoclinic space group P2(1)/n (No. 14) with a = 12.130 (5) angstrom, b = 17.343 (5) angstrom, c = 17.016 (5) angstrom, beta = 108.54 (3)-degrees, V = 3393.87 angstrom3, Z = 4, and D(c) = 1.45 g/cm3. Least-squares refinement led to a final R value of 0.051 (I greater-than-or-equal-to 3-sigma(I(o))) for 2004 independent reflections. Complex 3 crystallizes in the monoclinic space group P2(1)/c (No. 14) with a = 18.335 (6) angstrom, b = 16.576 (5) angstrom, c = 17.461 (6) angstrom, beta = 96.04 (3)-degrees, V = 5277.17 angstrom3, D(c) = 1.26 g/cm3, Z = 4, and R = 0.057 (I greater-than-or-equal-to 2.5-sigma(I(o))) for 3378 reflections. The structure of 3 consists of discrete ion pairs [Li(DME)3]+ and [MeCpLa(NPh2)3]- with average La-N and La-C(ring) distances of 2.459 (8) and 2.84 (1) angstrom, respectively.

SYNTHESIS AND CRYSTAL-STRUCTURE OF THE TRIS(CYCLOPENTADIENYL)PHENYL COMPLEX OF NEODYMIUM, (LI-BULLET-3DME)[(ETA-5-C5H5)3NDC6H5]

(Li.3DME)[eta(5)-C5H5)3NdC6H5], 1 was synthesized by the reaction of NdCl3.2LiCl, 2 equivalents of cyclopentadienylsodium and one equivalent of phenyllithium in THF at -78-degrees-C, and crystallized from THF and DME. The crystal structure of 1 was determined by X-ray diffraction method at -80-degrees-C. The crystal of 1 is triclinic, space group P1BAR with a = 15.752(6), b = 16.232(3), c = 23.038(7) angstrom, alpha = 108.81(2), beta = 93.31(3), gamma = 108.38(2)-degrees, Z = 6 and D = 1.33 g/cm3. Least-squares refinement (5732 observed reflections) led to a final R of 0.053. The complex consists of disconnected ion pairs of (Li.3DME)+ and [(eta(5)-C5H5)3NdC6H5]-. The neodymium atom was connected to three eta(5)-bonded cyclopentadienyls and one sigma-bonded phenyl in a distorted tetrahedral arrangement with Nd-C(sigma-) 2.593(17), 2.613(13) and 2.601(13) angstrom.

SYNTHESIS AND X-RAY CRYSTAL-STRUCTURE OF A MONOPENTAMETHYLCYCLOPENTADIENYL DERIVATIVE OF GADOLINIUM (NA(MU-2-THF)[(C5ME5)GD(THF)]2(MU-2-CL)3(MU-3-CL)2)2.6THF

The reaction of GdCl3 with 1 equiv of NaC5Me5 generates a neutral complex C5Me5GdCl2(THF)3 and a novel complex {Na(mu-2-THF)[(C5Me5)Gd(THF)]2(mu-2-Cl)3(mu-3-Cl)2}2.6THF whixh recrystallizes from THF in triclinic, the space group P1BAR with unit cell dimentions of a 12.183(4), b 13.638(6), c 17.883(7) angstrom, alpha-110.38(3), beta-94.04(3), gamma-99.44(3)-degrees, V 2721.20 angstrom-3 and D(calc) 1.43 g cm-3 for Z = 1. Least-squares refinement of 2170 observed reflections led to a final R value of 0.047. The title complex consists of two Na(mu-2-THF)[(C5Me5)Gd(THF)]2(mu-3-Cl)3(mu-3-Cl)2 units bridged together via two mu-2-THF to Na coordination. Each Gd ion is surrounded by one C5Me5 ligand, two mu-3-Cl, two mu-2-Cl and one THF in a distorted octahedral arrangement with average Gd-C(ring) 2.686(33), Gd-mu-2-Cl 2.724(7), Gd-mu-3-Cl 2.832(8) and Gd-O 2.407(11) angstrom. The sodium ion coordinates to two bridging THF, two mu-2-Cl and two mu-3-Cl to form a distorted octahedron with average Na-mu-2-O, Na-mu-2-Cl and Na-mu-3-Cl of 2.411(21), 2.807(15) and 2.845(12) angstrom, respectively.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

基于逆向参数化的B样条曲面重建算法

目的解决B样条曲面重建问题中矩形拓扑网自动生成和参数化两大难点问题,提出一种基于逆向参数化的B样条曲面重建算法.方法首先构建基曲面,在基曲面上根据参数(u,v)进行采样,沿其法线方向进行数据的滤波和精简,求得参数(u,v)对应的精简点,然后对采样求取的精简点集进行B样条曲面拟合,该方法提供了B样条曲面重建的一个新思路.结果新算法突破了传统密集散乱点云数据的B样条曲面重建基本过程,采用与正向参数化相反的过程进行参数化,解决了B样条曲面重建问题中矩形拓扑网自动生成和参数化的难题;具体试验分析表明新算法不仅在参数化的同时完成了数据滤波和精简,而且在时间和迭代效率方面都具有优势.结论新算法避免了求取法线的迭代过程,并且可以较容易的实现矩形拓扑网的自动生成,新算法在自主开发的智能测量建模加工一体化装备中得到了应用验证.

CIMS设计过程中存在的一些问题及解决方案

提出了一种新的集成的I2 DEF方法 ,并介绍了与之配套的设计开发工具 ,用以支持大型复杂信息系统的设计与开发 ,它可以成功地解决计算机集成制造系统设计开发过程中遇到的许多问题。本文指出了我国CIMS工程存在的问题 ,分析了这些问题产生的原因 ,并结合企业实际给出了应用I2 DEF方法的解决方案。

对象互操作的行为模型

对象互操作表达了一组对象在完成某一任务时的动态协作关系，对象互操作的行为描述与抽象是支持面向应用对象互操作的基础．对此，提出一种活动模型作为描述对象互操作行为的方法．该方法以一阶时态逻辑为基础，表达了互操作对象之间交换消息的时态顺序和不同活动之间的行为关系．在该方法中，提出了活动特化和活动聚合两种行为抽象机制，实现了对象互操作行为的复用．最后讨论了给定论域的类模式和活动模式的一致性集成问题。

Generating Circuit Tests by Exploiting Designed Behavior

This thesis describes two programs for generating tests for digital circuits that exploit several kinds of expert knowledge not used by previous approaches. First, many test generation problems can be solved efficiently using operation relations, a novel representation of circuit behavior that connects internal component operations with directly executable circuit operations. Operation relations can be computed efficiently by searching traces of simulated circuit behavior. Second, experts write test programs rather than test vectors because programs are more readable and compact. Test programs can be constructed automatically by merging program fragments using expert-supplied goal-refinement rules and domain-independent planning techniques.

An Algorithm for Parsing Flow Graphs

This report describes research about flow graphs - labeled, directed, acyclic graphs which abstract representations used in a variety of Artificial Intelligence applications. Flow graphs may be derived from flow grammars much as strings may be derived from string grammars; this derivation process forms a useful model for the stepwise refinement processes used in programming and other engineering domains. The central result of this report is a parsing algorithm for flow graphs. Given a flow grammar and a flow graph, the algorithm determines whether the grammar generates the graph and, if so, finds all possible derivations for it. The author has implemented the algorithm in LISP. The intent of this report is to make flow-graph parsing available as an analytic tool for researchers in Artificial Intelligence. The report explores the intuitions behind the parsing algorithm, contains numerous, extensive examples of its behavior, and provides some guidance for those who wish to customize the algorithm to their own uses.

Reasoning Modeled as a Society of Communicating Experts

This report describes a domain independent reasoning system. The system uses a frame-based knowledge representation language and various reasoning techniques including constraint propagation, progressive refinement, natural deduction and explicit control of reasoning. A computational architecture based on active objects which operate by exchanging messages is developed and it is shown how this architecture supports reasoning activity. The user interacts with the system by specifying frames and by giving descriptions defining the problem situation. The system uses its reasoning capacity to build up a model of the problem situation from which a solution can interactively be extracted. Examples are discussed from a variety of domains, including electronic circuits, mechanical devices and music. The main thesis is that a reasoning system is best viewed as a parallel system whose control and data are distributed over a large network of processors that interact by exchanging messages. Such a system will be metaphorically described as a society of communicating experts.

A Circuit Grammar For Operational Amplifier Design

Electrical circuit designers seldom create really new topologies or use old ones in a novel way. Most designs are known combinations of common configurations tailored for the particular problem at hand. In this thesis I show that much of the behavior of a designer engaged in such ordinary design can be modelled by a clearly defined computational mechanism executing a set of stylized rules. Each of my rules embodies a particular piece of the designer's knowledge. A circuit is represented as a hierarchy of abstract objects, each of which is composed of other objects. The leaves of this tree represent the physical devices from which physical circuits are fabricated. By analogy with context-free languages, a class of circuits is generated by a phrase-structure grammar of which each rule describes how one type of abstract object can be expanded into a combination of more concrete parts. Circuits are designed by first postulating an abstract object which meets the particular design requirements. This object is then expanded into a concrete circuit by successive refinement using rules of my grammar. There are in general many rules which can be used to expand a given abstract component. Analysis must be done at each level of the expansion to constrain the search to a reasonable set. Thus the rule of my circuit grammar provide constraints which allow the approximate qualitative analysis of partially instantiated circuits. Later, more careful analysis in terms of more concrete components may lead to the rejection of a line of expansion which at first looked promising. I provide special failure rules to direct the repair in this case.

Global oscillations in a magnetic solar model : II Oblique propagation

Pint?r, B.; Erd?lyi, R.; Goossens, M., Global oscillations in a magnetic solar model. II. Oblique propagation, Astronomy and Astrophysics, Volume 466, Issue 1, April IV 2007, pp.377-388 Pint?r, B.; Erd?lyi, R.; Goossens, M., (2007) 'Global oscillations in a magnetic solar model II. Oblique propagation', Astronomy and Astrophysics 466(1) pp.377-388 RAE2008

An Examination of a Church-Based Recovery Program on the Quality of Physical and Spiritual Life of Mentally Ill Persons in Korea

This study explores the effectiveness of a Church-based recovery program for the mentally ill in Korea where many Christian communities view mental illness as evidence of sin. Building on theological and psychological literature, an empirical study was conducted with participants in the alternative program of the Han-ma-um community. Data analysis revealed that this program, which views mental disorders as illness rather than sin, helps participants build self-respect and enables families to provide support as they move toward recovery. Based on this empirical examination, recommendations for refinement and expansion of the program and avenues for future research are proposed.

Examining the post-adoptive infusion of mobile technology in a healthcare domain: determinants and outcomes

The healthcare industry is beginning to appreciate the benefits which can be obtained from using Mobile Health Systems (MHS) at the point-of-care. As a result, healthcare organisations are investing heavily in mobile health initiatives with the expectation that users will employ the system to enhance performance. Despite widespread endorsement and support for the implementation of MHS, empirical evidence surrounding the benefits of MHS remains to be fully established. For MHS to be truly valuable, it is argued that the technological tool be infused within healthcare practitioners work practices and used to its full potential in post-adoptive scenarios. Yet, there is a paucity of research focusing on the infusion of MHS by healthcare practitioners. In order to address this gap in the literature, the objective of this study is to explore the determinants and outcomes of MHS infusion by healthcare practitioners. This research study adopts a post-positivist theory building approach to MHS infusion. Existing literature is utilised to develop a conceptual model by which the research objective is explored. Employing a mixed-method approach, this conceptual model is first advanced through a case study in the UK whereby propositions established from the literature are refined into testable hypotheses. The final phase of this research study involves the collection of empirical data from a Canadian hospital which supports the refined model and its associated hypotheses. The results from both phases of data collection are employed to develop a model of MHS infusion. The study contributes to IS theory and practice by: (1) developing a model with six determinants (Availability, MHS Self-Efficacy, Time-Criticality, Habit, Technology Trust, and Task Behaviour) and individual performance-related outcomes of MHS infusion (Effectiveness, Efficiency, and Learning), (2) examining undocumented determinants and relationships, (3) identifying prerequisite conditions that both healthcare practitioners and organisations can employ to assist with MHS infusion, (4) developing a taxonomy that provides conceptual refinement of IT infusion, and (5) informing healthcare organisations and vendors as to the performance of MHS in post-adoptive scenarios.