Boron and nitrogen functionalized diamondoids: A first principles investigation

Chemically functionalized adamantane molecules have been investigated by first principles total energy calculations. Boron and nitrogen functionalized molecules were found to be very stable, consistent with available experimental data. Two hypothetical molecular crystals, involving functionalized adamantane, were investigated. These molecular crystals presented direct electronic bandgaps and large bulk moduli, which suggested a possible road for molecular self-assembly using functionalized diamondoids. (C) 2010 Elsevier B.V. All rights reserved.

Furan interaction with the Si(001)-(2 x 2) surface: structural, energetics, and vibrational spectra from first-principles

In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4 + 2] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.

The electronic and optical properties of sodalite (Na(8)Al(6)Si(6)O(24)Cl(2)) from first principles

This study reports the results of ab initio electronic and optical calculations for pure socialite crystal using the linear augmented plane wave (LAPW) method within density functional theory (DFT). The calculated electronic structure revealed predominantly orbital characters of the valence band and the conduction band, and enabled us to determine the type and the value of the fundamental gap of the compound. The imaginary part of the dielectric tensor, extinction coefficient and refraction index were calculated as functions of the incident radiation wavelength. It is shown that the O 2p states and Na 3s states play the major role in optical transitions as initial and final states, respectively. The absorption spectrum is localized in the ultraviolet range between 40 and 250 nm. Furthermore, we concluded that the material does not absorb radiation in the visible range. (C) 2009 Elsevier Ltd. All rights reserved.

Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory

Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange-correlation vector potential A(xc) of current-density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first-principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential A(xc), with a number of desirable features that are absent from electron-gas-based functionals. (C) 2008 Wiley Periodicals, Inc.

The low-lying electronic states of BeAs: a first principles characterization

The electronic structure and spectroscopic properties of a manifold of states of a new molecular species, BeAs, have been investigated theoretically at the complete active space self-consistent field/multireference single and double excitations configuration interaction (CASSCF/MRSDCI) approach, using the aug-cc-pV5Z-PP basis set for arsenic, which includes a relativistic effective core potential, and the cc-pV5Z set for beryllium. Potential energy curves of five quartet and eight doublet (I > + S) states correlating with the five lowest-lying dissociation limit are constructed. The effect of spin-orbit coupling is also included in the description of the ground state, and of the doublet states correlating with the second dissociation channel. Dipole moment functions and vibrationally averaged dipole moments are also evaluated. The similarities and differences between BeAs, BeP, and BeN are analyzed. Spin-orbit effects are small for the ground state close to the equilibrium distance, but avoided crossings between Omega = 1/2 states, and between Omega = 3/2 states changes significantly the I > + S curves for the lowest-lying doublets.

Managerial leadership for research use in nursing and allied health care professions : a narrative synthesis protocol

BACKGROUND: Nurses and allied health care professionals (physiotherapists, occupational therapists, speech and language pathologists, dietitians) form more than half of the clinical health care workforce and play a central role in health service delivery. There is a potential to improve the quality of health care if these professionals routinely use research evidence to guide their clinical practice. However, the use of research evidence remains unpredictable and inconsistent. Leadership is consistently described in implementation research as critical to enhancing research use by health care professionals. However, this important literature has not yet been synthesized and there is a lack of clarity on what constitutes effective leadership for research use, or what kinds of intervention effectively develop leadership for the purpose of enabling and enhancing research use in clinical practice. We propose to synthesize the evidence on leadership behaviours amongst front line and senior managers that are associated with research evidence by nurses and allied health care professionals, and then determine the effectiveness of interventions that promote these behaviours.Methods/design: Using an integrated knowledge translation approach that supports a partnership between researchers and knowledge users throughout the research process, we will follow principles of knowledge synthesis using a systematic method to synthesize different types of evidence involving: searching the literature, study selection, data extraction and quality assessment, and analysis. A narrative synthesis will be conducted to explore relationships within and across studies and meta-analysis will be performed if sufficient homogeneity exists across studies employing experimental randomized control trial designs. DISCUSSION: With the engagement of knowledge users in leadership and practice, we will synthesize the research from a broad range of disciplines to understand the key elements of leadership that supports and enables research use by health care practitioners, and how to develop leadership for the purpose of enhancing research use in clinical practice.

Parameter estimation of Poisson generalized linear mixed models based on three different statistical principles : a simulation study

Generalized linear mixed models are flexible tools for modeling non-normal data and are useful for accommodating overdispersion in Poisson regression models with random effects. Their main difficulty resides in the parameter estimation because there is no analytic solution for the maximization of the marginal likelihood. Many methods have been proposed for this purpose and many of them are implemented in software packages. The purpose of this study is to compare the performance of three different statistical principles - marginal likelihood, extended likelihood, Bayesian analysis-via simulation studies. Real data on contact wrestling are used for illustration.

Principles of High Quality Documentation for Provenance: A Philosophical Discussion

Computer technology enables the creation of detailed documentation about the processes that create or affect entities (data, objects, etc.). Such documentation of the past can be used to answer various kinds of questions regarding the processes that led to the creation or modification of a particular entity. The answer to such questions is known as an entity's provenance. In this paper, we derive a number of principles for documenting the past, grounded in work from philosophy and history, which allow for provenance questions to be answered within a computational context. These principles lead us to argue that an interaction-based model is particularly suited for representing high quality documentation of the past.

Principles of Personalisation of Service Discovery

We define personalisation as the set of capabilities that enables a user or an organisation to customise their working environment to suit their specific needs, preferences and circumstances. In the context of service discovery on the Grid, the demand for personalisation comes from individual users, who want their preferences to be taken into account during the search and selection of suitable services. These preferences can express, for example, the reliability of a service, quality of results, functionality, and so on. In this paper, we identify the problems related to personalising service discovery and present our solution: a personalised service registry or View. We describe scenarios in which personsalised service discovery would be useful and describe how our technology achieves them.

Models of Community Investment and Partnership Strategies and Processes for Ensuring Mutual Benefit between Institution and Community

Institutions continue to face increasing pressure from faculty, students, and other concerned constituents to divest endowment holdings from perceived social injustices. In this report, investment officers and advisory committee members offer insight into institutional practices used to respond to these concerns through the adoption of socially responsible investment policies and other socially responsible investment options. Contacts offer recommendations on balancing the administration’s fiduciary responsibility to ensure maximum endowment returns with the social concerns of institutional constituents.

Re-framing risk transfer to assess integrative partnership opportunities: the S.A.R. approach and the AIG/BID/CNO regional surety bond facility of 2007

Identificar, compartilhar e gerenciar os riscos de contratar são preocupações que impedem o estabelicmento e a administração das Parcerias Públicos Particulares (PPP). Porem, gerentes das entidades públicas, bancos de formento, construtoras e seguradoras pesquisam e utilizam muitas técnicas para enfrentar a avaliação e gerenciamento dos riscos. A transferência de risco é uma indicação dos chamados benefícios que são inspirados pelos PPP, contudo devido às realidades contratuais e conceptuais, a entidade de cede o risco (o partido público) permanece quase sempre como o portador final do risco. Conseqüentemente, o partido público retem um interesse de resistência na gerência total destes riscos cedidos. Esta dissertação explora alguns defeitos das aproximações comuns a conceituar a gestão de risco no contexto de um PPP. Focalizando os conceitos da interdependência e da reciprocidade e usando na decisão para transferir o risco do projeto, esta dissertação molda a decisão para transferir o risco nos termos das realidades interdependentes de relacionamentos sistemáticos, alargam os conceitos técnicos do risco e da avaliação de risco, considerando o uso reflexivo das diferenças na analise de um estudo de caso. O autor explora estes conceitos em uma análise da decisão de um gerente de risco da empresa de construção civil brasileira Construtora Norberto Odebrecht (ODB) para projetar uma facilidade inovadora da ligação de garantia com Inter-American Development Bank (BID) e uma seguradora, American International Group (AIG), um negócio que ganhe o reconhecimento Trade Finance Magazine’s 2007 deal of the year. O autor mostra que por compreender a transferência de risco nos termos abordados nesta dissertação, um atore que transfere o risco pode identificar e criar mais oportunidades de estabelecer relacionamentos em longo prazo, através dos processos que a literatura atual do PPP ainda não considere. Os resultados devem fornecer contribuições para a pesquisas sobre a transferência do risco do projeto, na cooperação entre organizações e na seleção do sócio do projeto do potencial.