bluuebunny/crossref_metadata_2025 huggingface dataset:
Local structure and stacking disorder of chloro(phthalocyaninato)aluminium
Authors: Czech Christian , Kalinowsky Lena , Schmidt Martin U.
Published: July 2017

Chloro(phthalocyaninato)aluminium [(C32H16N8)AlCl, Pigment Blue 79] is a molecular compound which crystallizes in a layer structure with stacking disorder. Order–disorder theory was applied to analyse and explain the stacking disorder and to determine the symmetry operations, which generate subsequent layers from a given one. Corresponding ordered structural models were constructed and optimized by force field and dispersion-corrected density functional theory methods. The superposition of the four lowest-energy stackings lead to a structure in which every second double layer looks to be ordered; in the other double layers the molecules occupy one of two lateral positions. This calculated superposition structure agrees excellently with an (incomplete) experimental structure determined from single-crystal data. From the optimized ordered models, the stacking probabilities and the preferred local arrangements were derived. Packing effects such as the distortion of the molecules depending on the arrangement of neighbouring molecules could also be determined.
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density
Authors: Bojarowski Sławomir A. , Kumar Prashant , Dominiak Paulina M.
Published: July 2017

The strength of the University at Buffalo DataBank (UBDB) inEesestimation is mainly due to charge overlap effects because the UBDB offers continuous representation of charge density which allows for a direct account of charge penetration in the derivation of electrostatic energies. In the UBDB model, these effects begin to play an important role at distances below twice the equilibrium distance and significantly increase as distances decrease. At equilibrium distances they are responsible for 30–50% ofEesfor polar molecules and around 90% ofEesfor nonpolar molecules. When the energy estimation from the UBDB is reduced to point multipoles, the results are comparable to point charges fitted to electrostatic potentials. On the other hand, particular components of energy from point multipole moments from the UBDB model are sensitive to the type of interaction and might be helpful in the characterization of interactions.
Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory
Authors: Hempler Daniela , Schmidt Martin U. , van de Streek Jacco
Published: July 2017

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.
Exploring the rare S—H...S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid
Authors: Pavan Mysore. S , Sarkar Sounak , Row Tayur N. Guru
Published: July 2017

Experimental and theoretical charge density analyses on isomers of mercaptobenzoic acid have been carried out to quantify the hydrogen bonding of the hitherto less explored thiols, to assess the strength of the interactions using the topological features of the electron density. The electron density study offers interesting insights into the nature of the S—H...S interaction. The interaction energy is comparable with that of a weak hydrogen bond. The strength and directionality of the S—H...S hydrogen bond is demonstrated to be mainly due to the conformation locking potential of the intramolecular S...O chalcogen bond in 2-mercaptobenzoic acid and is stronger than in 3-mercaptobenzoic acid, which lacks the intramolecular S...O bond. Thepara-substituted mercaptobenzoic acid depicts a type I S...S interaction.
Solvent exchange in a metal–organic framework single crystal monitored by dynamicin situX-ray diffraction
Authors: Cox Jordan M. , Walton Ian M. , Bateman Gage , Benson Cassidy A. , Mitchell Travis , Sylvester Eric , Chen Yu-Sheng , Benedict Jason B.
Published: July 2017

Understanding the processes by which porous solid-state materials adsorb and release guest molecules would represent a significant step towards developing rational design principles for functional porous materials. To elucidate the process of liquid exchange in these materials, dynamicin situX-ray diffraction techniques have been developed which utilize liquid-phase chemical stimuli. Using these time-resolved diffraction techniques, the ethanol solvation process in a flexible metal–organic framework [Co(AIP)(bpy)0.5(H2O)]·2H2O was examined. The measurements provide important insight into the nature of the chemical transformation in this system including the presence of a previously unreported neat ethanol solvate structure.
Nanoscale symmetry fluctuations in ferroelectric barium titanate, BaTiO3
Authors: Shao Yu-Tsun , Zuo Jian-Min
Published: July 2017

Crystal charge density is a ground-state electronic property. In ferroelectrics, charge is strongly influenced by lattice andvice versa, leading to a range of interesting temperature-dependent physical properties. However, experimental determination of charge in ferroelectrics is challenging because of the formation of ferroelectric domains. Demonstrated here is the scanning convergent-beam electron diffraction (SCBED) technique that can be simultaneously used for imaging ferroelectric domains and identifying crystal symmetry and its fluctuations. Results from SCBED confirm the acentric tetragonal, orthorhombic and rhombohedral symmetry for the ferroelectric phases of BaTiO3. However, the symmetry is not homogeneous; regions of a few tens of nanometres retaining almost perfect symmetry are interspersed in regions of lower symmetry. While the observed highest symmetry is consistent with the displacive model of ferroelectric phase transitions in BaTiO3, the observed nanoscale symmetry fluctuations are consistent with the predictions of the order–disorder phase-transition mechanism.
Experimental observation of charge-shift bond in fluorite CaF2
Authors: Stachowicz Marcin , Malinska Maura , Parafiniuk Jan , Woźniak Krzysztof
Published: July 2017

On the basis of a multipole refinement of single-crystal X-ray diffraction data collected using an Ag source at 90 K to a resolution of 1.63 Å−1, a quantitative experimental charge density distribution has been obtained for fluorite (CaF2). The atoms-in-molecules integrated experimental charges for Ca2+and F−ions are +1.40 e and −0.70 e, respectively. The derived electron-density distribution, maximum electron-density paths, interaction lines and bond critical points along Ca2+...F−and F−...F−contacts revealed the character of these interactions. The Ca2+...F−interaction is clearly a closed shell and ionic in character. However, the F−...F−interaction has properties associated with the recently recognized type of interaction referred to as `charge-shift' bonding. This conclusion is supported by the topology of the electron localization function and analysis of the quantum theory of atoms in molecules and crystals topological parameters. The Ca2+...F−bonded radii – measured as distances from the centre of the ion to the critical point – are 1.21 Å for the Ca2+cation and 1.15 Å for the F−anion. These values are in a good agreement with the corresponding Shannon ionic radii. The F−...F−bond path and bond critical point is also found in the CaF2crystal structure. According to the quantum theory of atoms in molecules and crystals, this interaction is attractive in character. This is additionally supported by the topology of non-covalent interactions based on the reduced density gradient.
The index of dispersion as a metric of quanta – unravelling the Fano factor
Authors: Fullagar Wilfred K. , Paziresh Mahsa , Latham Shane J. , Myers Glenn R. , Kingston Andrew M.
Published: July 2017

In statistics, the index of dispersion (or variance-to-mean ratio) is unity (σ2/〈x〉 = 1) for a Poisson-distributed process with variance σ2for a variablexthat manifests as unit increments. Wherexis a measure of some phenomenon, the index takes on a value proportional to the quanta that constitute the phenomenon. That outcome might thus be anticipated to apply for an enormously wide variety of applied measurements of quantum phenomena. However, in a photon-energy proportional radiation detector, a set ofMwitnessed Poisson-distributed measurements {W1,W2,…WM} scaled so that the ideal expectation value of the quantum is unity, is generally observed to give σ2/〈W〉 < 1 because of detector losses as broadly indicated by Fano [Phys. Rev.(1947),72, 26]. In other cases where there is spectral dispersion, σ2/〈W〉 > 1. Here these situations are examined analytically, in Monte Carlo simulations, and experimentally. The efforts reveal a powerful metric of quanta broadly associated with such measurements, where the extension has been made to polychromatic and lossy situations. In doing so, the index of dispersion's variously established yet curiously overlooked role as a metric of underlying quanta is indicated. The work's X-ray aspects have very diverse utility and have begun to find applications in radiography and tomography, where the ability to extract spectral information from conventional intensity detectors enables a superior level of material and source characterization.
Crystal structure of (3,5-dimethyl-1H-pyrrol-2-yl)diphenylphosphine oxide
Authors: Kang Sung Kwon , Choi Eung Man , Son Kyung-sun
Published: July 2017

The title compound, C18H18NOP, was obtained during a search for new P,N-containing ligands with the potential to generate precatalysts with chromium(III) for selective ethylene oligomerization. In the crystal, mutual pairs of N—H...O=P hydrogen bonds link two molecules into a dimer with individual molecules related by a twofold rotation axis. The P=O bond length of 1.4740 (15) Å is not elongated although the O atom is involved in hydrogen bonding. The crystal structure is further stabilized by van der Waals interactions between the dimers, linking the molecules into a three-dimensional network structure.
Crystal structure of the PEG-bound SH3 domain of myosin IB fromEntamoeba histolyticareveals its mode of ligand recognition
Authors: Gautam Gunjan , Rehman Syed Arif Abdul , Pandey Preeti , Gourinath Samudrala
Published: July 2017

The versatility in the recognition of various interacting proteins by the SH3 domain drives a variety of cellular functions. Here, the crystal structure of the C-terminal SH3 domain of myosin IB fromEntamoeba histolytica(EhMySH3) is reported at a resolution of 1.7 Å in native and PEG-bound states. Comparisons with other structures indicated that the PEG molecules occupy protein–protein interaction pockets similar to those occupied by the peptides in other peptide-bound SH3-domain structures. Also, analysis of the PEG-boundEhMySH3 structure led to the recognition of two additional pockets, apart from the conventional polyproline and specificity pockets, that are important for ligand interaction. Molecular-docking studies combined with various comparisons revealed structural similarity betweenEhMySH3 and the SH3 domain of β-Pix, and this similarity led to the prediction thatEhMySH3 preferentially binds targets containing type II-like PXXP motifs. These studies expand the understanding of theEhMySH3 domain and provide extensive structural knowledge, which is expected to help in predicting the interacting partners which function together with myosin IB during phagocytosis inE. histolyticainfections.
Binding of hydroxycitrate to human ATP-citrate lyase
Authors: Hu Jinhong , Komakula Aruna , Fraser Marie E.
Published: July 2017

Hydroxycitrate from the fruit ofGarcinia cambogia[i.e.(2S,3S)-2-hydroxycitrate] is the best-known inhibitor of ATP-citrate lyase. Well diffracting crystals showing how the inhibitor binds to human ATP-citrate lyase were grown by modifying the protein. The protein was modified by introducing cleavage sites forTobacco etch virusprotease on either side of a disordered linker. The protein crystallized consisted of residues 2–425-ENLYFQ and S-488–810 of human ATP-citrate lyase. (2S,3S)-2-Hydroxycitrate binds in the same orientation as citrate, but the citrate-binding domain (residues 248–421) adopts a different orientation with respect to the rest of the protein (residues 4–247, 490–746 and 748–809) from that previously seen. For the first time, electron density was evident for the loop that contains His760, which is phosphorylated as part of the catalytic mechanism. The pro-Scarboxylate of (2S,3S)-2-hydroxycitrate is available to accept a phosphoryl group from His760. However, when co-crystals were grown with ATP and magnesium ions as well as either the inhibitor or citrate, Mg2+-ADP was bound and His760 was phosphorylated. The phosphoryl group was not transferred to the organic acid. This led to the interpretation that the active site is trapped in an open conformation. The strategy of designing cleavage sites to remove disordered residues could be useful in determining the crystal structures of other proteins.
Towards an effective legal and regulatory framework for Islamic financial transactions
Authors: Engku Ali Engku Rabiah Adawiah , Oseni Umar A.
Published: July 2017

Purpose

In propelling Malaysia to become a high value-added and high-income economy by 2020, the Central Bank of Malaysia has consistently emphasized the need for a new trajectory of transformation and growth which will leverage on a robust legal framework that for enhancing Islamic financial transactions. This paper aims to examine the latest major policy initiatives and legal reforms introduced to promote both local and cross-border transactions that seek to project Malaysia as a hub for Islamic financial transactions.

Design/methodology/approach

While adopting an analytical approach in analysing the relevant issues, the study relies on doctrinal legal method in highlighting major reforms introduced to enhance the legal and regulatory framework of Islamic finance.

Findings

The study finds that the importance of law reforms in strengthening the financial system cannot be overemphasized, particularly when it comes to the need for an end-to-endSharīʿahcompliance framework and consumer protection.

Practical implications

Other emerging jurisdictions aspiring to adopt Islamic finance products can learn from the Malaysia’s pioneering role in introducing an effective legal and regulatory framework.

Originality/value

Though there are a number of studies on Malaysia’s leading role in the law and regulation of Islamic finance, this study is one of the earliest attempts to explore the role of the Central Bank of Malaysia in enhancing the legal framework for Islamic financial transactions through the introduction of the Islamic Financial Services Act 2013 and other relevant policy regulations.
Regulatory relationships and incentives: from Riggs Bank to HSBC
Authors: O’Sullivan Patrick John
Published: July 2017

Purpose

The aim of the paper is to examine what type of relationship existed between the Office of the Comptroller of the Currency (OCC) and Riggs Bank in respect of anti-money laundering (AML) compliance. Different commentators have established certain trends in the interaction between a regulator and a regulated entity, and this paper seeks to apply these findings to the relationship between the OCC and Riggs Bank and ascertain where this example lies in the wider domain of regulatory relationships. The paper then examines whether the relationship between the OCC and HSBC United States was similar to the one between the OCC and Riggs Bank or did the regulator adopt a more aggressive supervisory stance. Throughout this work, there is also a focus on the underlying incentives which may adversely affect how a financial institution interacts with a financial regulator and possible solutions to this problem proposed.

Design/methodology/approach

Research undertaken by commentators was assessed and their findings as the different regulatory relationships that may develop between a regulator and a regulated entity were applied to the interactions between the OCC and two different financial institutions, namely, Riggs Bank and HSBC United States. Examples from the Senate Subcommittee Reports into the AML failings into these financial institutions were examined through the prism of pre-existing regulatory relationship categories.

Findings

The paper ultimately concludes that the OCC was far too passive in its interactions with both Riggs Bank and HSBC United States and that the primary underlying motivations for both institutions were profit- rather than compliance-led.

Research limitations/implications

One of the main limitations to this research was the absence of direct input from either personnel from the banking sector in the USA or of regulators from the same jurisdiction.

Practical implications

This paper proposes a number of practical solutions to recast the relationship between financial regulators and regulated institutions away from the former deferring to the latter to one where the former dictates to the latter.

Originality/value

This paper seeks to examine an actual regulatory relationship between a financial regulator and two different institutions that is reported in the public domain by applying pre-existing academic research on question of regulatory relationships and see how the practice differs or corresponds with the theory.
University startups and special legislations
Authors: Pattnaik Pinaki Nandan , Pandey Satyendra C.
Published: July 2017

Purpose

This paper aims at exploring the role of legislations in university startups.

Design/methodology/approach

Systematic review of legislations in three countries, namely, the USA, Japan and India, has been carried out to assimilate the role of special legislations in university startups.

Findings

The findings of the study reveal the important role that legislations can play in bringing out more university startups. Legislations not only protect the interest of the founder but also provide a cushion to explore further opportunities.

Research limitations/implications

The implications for the makers of the legislations and policies start with the understanding that conducive legislations can help the founders to take up the challenge of starting a commercial entity out of research output.

Originality/value

The study adds to the limited literature connecting university startups and legislations.
Practice vs theory: short-term financials trumps long-term value creation
Authors: Boge Knut , Temeljotov Salaj Alenka
Published: July 2017

Purpose

The aim of this paper is to present findings from the research project “Oscar – Value for Owners and Users of Buildings” and investigate two research questions: What in early-phase planning of real estate projects and facilities management creates value for owners and users of buildings? Do respondents in private enterprises, public administrations and hybrid organizations have different priorities during early-phase planning of buildings and facilities management concerning which factors creates value for owners and users of buildings?

Design/methodology/approach

This study is based on a national survey (N = 837) among Norwegian owners and users of buildings where the respondents report their emphasis on economic, social, environmental and physical aspects during early-phase planning of buildings. The data have been analysed through descriptive statistics, ranking of means and one-way ANOVA supplemented with bootstrapping.

Findings

Many Norwegian owners and users of buildings emphasize short-term financials and seem to overlook recent research concerning what creates long-term value such as life-cycle planning and the buildings’ elasticity, flexibility, generality. Respondents employed by private enterprises seem to have shorter time horizon than respondents employed by hybrid organizations and public administrations.

Research limitations/implications

Further empirical research in Norway and preferably also in other countries, based on surveys with large random samples of respondents is needed to establish whether it is possible to generalize this study’s findings.

Practical implications

Increased emphasis during early-phase planning of buildings on aspects creating long-term value can significantly increase the buildings’ value creation for owners and users. This article indicates some attention areas and possible strategies during early-phase planning to improve the long-term value creation for owners and users.

Originality/value

This is an empirical study (national survey) with particular emphasis on how early-phase planning of buildings can contribute to value creation for users and owners during the buildings’ use phase.
Corporate real estate and performance: evidence from Italian manufacturing sectors
Authors: Morri Giacomo , Djukic Dejan , Chiavazza Federico
Published: July 2017

Purpose

The purpose of this paper is to analyse the effect of real estate weight on Italian manufacturing companies and the effect of occupancy costs on income. The main purpose is to understand whether the ownership of properties, for non-real-estate companies, has an impact on performance.

Design/methodology/approach

The empirical research was carried out for a 10-year period (2004-2013) with a sample of 300 manufacturing companies belonging to six sub-sectors of the manufacturing sector. In the second part, a cluster analysis was conducted to identify better and more poorly performing companies. Companies were classified in different clusters according to their ROA, debt ratio and liquidity ratio. The analysis from the first part was repeated to verify the differences between the clusters with respect to their real estate holdings.

Findings

First, the authors found that manufacturing sub-sectors do not differ in terms of real estate holdings. They found that real estate holdings affect performance: companies with lower real estate asset weight and higher occupancy costs perform better.

Research limitations/implications

The main contribution of the paper is the finding that most Italian manufacturing companies do not take into account corporate real estate (CRE) decisions and the trade-off between ownership and leasing, thus showing that they are ineffective at CRE management.

Practical implications

It could be wise to pay more attention to the existing trade-off between the occupancy costs and the holdings of real estate as ownership, as a significant negative correlation between the two indicators was found for the best performing companies. However, the level of this correlation was still rather small. Moreover, to increase performance, companies should be able to recognise that maintaining constant investments in CRE is a better solution than increasing these investments and locking more capital into illiquid assets (which have lower returns than the core business), especially during periods of turmoil and financial crisis.

Originality/value

For the first time, the Italian manufacturing sector has been widely investigated.
Emergence of Fintech and cybersecurity in a global financial centre
Authors: Ng Artie W. , Kwok Benny K.B.
Published: July 2017

Purpose

This paper aims to explore how the regulator of a global financial centre (GFC) under an international trend of adopting emerging technologies for financial services (Fintech) articulates such opportunities and risks strategically.

Design/methodology/approach

With a literature review on the global regulatory environment and the underlying risks related to Fintech, it looks into the formulation and implementation of complementary regulatory policies in the case of Hong Kong as a GFC. Relevant policy documents disclosed by the financial regulator on cybersecurity and pertinent issues are examined.

Findings

Adopting a strategic approach that seizes opportunities associated with Fintech, the financial regulator harnesses comprehensive risk-based mechanisms to embrace exposures to cyber risks while promoting institutionalization of cybersecurity among the regulated firms with strategic controls. This study suggests a pathway for the evolution of a profession with both technical and ethical competence for mitigating the emerging risks arising from Fintech. However, such an approach is yet to be tested with respect to efficacy for the unexplored territories of fraud exposures, resulting from swift Fintech developments across borders.

Research limitations/implications

As Fintech has only emerged rapidly in the recent years, it is not conclusive in this review of performance and effectiveness of the financial regulator in its strategic approach. Further studies may utilize a longitudinal method to analyze and examine the regulatory measures undertaken by financial regulators in various GFCs.

Originality/value

This study reveals a strategic approach adopted by an emerged GFC in embracing Fintech innovation that however brings about unidentified risks and potential frauds to its financial services sector. Pertinent anti-fraud and cybersecurity measures are highlighted.
Comparative advantage, product quality, and the competitiveness of firms
Authors: Whang Unjung
Published: July 2017

Purpose

The purpose of this paper is to emphasize the importance of product quality in differentiated-products markets in determining the structure of competition among firms.

Design/methodology/approach

First, two distinct models of firm heterogeneity are considered as two possible structures for firms’ competition: “price competition” and “quality competition.” Then, the author exploits the bilateral trade data of the world’s 83 largest countries in order to examine a link between the empirical findings and the theoretical models.

Findings

The empirical findings support a model of “quality competition” rather than “price competition,” in which firms in a country with a comparative advantage in a given product tend to improve their product quality as opposed to lowering production costs, so they compete on the quality-adjusted price.

Research limitations/implications

This paper used product-level data to examine the spatial pattern of the average export unit value of a product, which is able to answer the question of whether an industry is involved with quality competition. The product-level data used in this study, however, are not ideally suitable for exploring the predictions of a heterogeneous firms’ trade model.

Originality/value

To the best of the author’s knowledge, this is the first paper that investigates a relationship between the country-product pair of comparative advantages and firms’ self-selection behavior in the product-level data to shed light on the role of product quality in determining the structure of firms’ competition.
Boundary-spanning demand-side search and radical technological innovations in China
Authors: Zhang Wenhong , Zhao Yapu , Tian Longwei , Liu Dong
Published: July 2017

Purpose

The purpose of this paper is to explore how boundary-spanning demand-side search (BSDSS) fuels radical technological innovations as well as how innovation appropriability moderates this relationship. In particular, based on Teece’s (1986) argument regarding the appropriability of innovation, the authors divide factors to influence innovation appropriability into two types: external institution related and internal capability related.

Design/methodology/approach

This study employs a survey methodology. Specifically, the authors collected a sample composed of 150 high-tech manufacturing Chinese firms.

Findings

Results show that BSDSS has a positive effect on radical technological innovations. Further, the authors find that dysfunctional competition and political ties negatively moderate the main effect, whereas firms’ legal and IPRs protection capabilities positively moderate the main effect.

Research limitations/implications

One major limitation is that the findings are based on data derived from Chinese firms, which may limit the generalization of the findings.

Practical implications

The findings suggest that firms competing Chinese market, both Chinese and foreign firms, should actively leverage BSDSS to boost radical technological innovations. Chinese firms should pay attention to the negative roles of appropriability hazards originating from external institutional environment. Foreign firms in Chinese market should be cautious on potential dysfunctional competition from local competitors, such as imitation and intelligence property violation, and enhance appropriability through building internal capabilities, such as legal and IPRs capabilities.

Originality/value

The study highlights the crucial roles of BSDSS in radical technological innovations, as well as the moderating roles of innovation appropriability. These results provide new insights into the drivers of radical technological innovations.
The impact of multinational enterprises on public governance institutions in areas of limited statehood
Authors: Hanekom Dirk , Luiz John Manuel
Published: July 2017

Purpose

The purpose of this paper is to explore the interaction between multinational enterprises (MNEs) and public governance institutions in regions of limited statehood by focusing on three areas of inquiry: first, the impact of MNEs in these environments; second, the mechanisms and levels through which MNEs engage with external governance processes; and finally, the strategic motivation for the mode and level of engagement.

Design/methodology/approach

The authors follow an applied qualitative research approach, drawing on the principles of case study design, through interviews with executives that were involved in setting up four MNEs in Afghanistan.

Findings

The results reveal a relationship between the depth of country embeddedness and the level of engagement of MNEs with public institutions and this is related to issues around risk mitigation and time horizons. Deeper embeddedness in the local markets brings greater exposure to risk leading to more and wider engagement in governance processes and cross-sector partnerships in order to influence these concerns.

Research limitations/implications

The research contributes to institutional theory and demonstrates the interplay between organizations and the institutional surroundings. MNEs in Afghanistan are deeply affected by institutional weakness which contribute toward greater uncertainty and impact their behavior, but MNEs also have a direct bearing on institutions.

Practical implications

In fragile and conflict-affected states, MNEs can contribute toward peace and institution building and reinforce cycles of positive development, or they can further pathological behavior and contribute to conflict.

Social implications

MNEs are increasingly going to be expected to step into the gaps associated with institutional voids and this will require a different approach to doing business and their choice of approach will have a direct bearing on social outcomes in host countries.

Originality/value

The authors reveal two models of MNE engagement in these areas of limited statehood, namely an embedded vs autonomous model and examine their implications.
The dynamic change in expatriate roles: strategy type and stage of internationalization
Authors: Lakshman Sangeetha , Lakshman C.
Published: July 2017

Purpose

The purpose of this paper is to provide an initial exploration of how expatriate roles change over time, across different stages of MNC international expansion, and subsequently theorize on the dynamic nature of change in expatriate roles.

Design/methodology/approach

The authors used the qualitative approach of building theory from interviews, creating theoretical propositions from empirical evidence. The authors conducted in-depth interviews with 22 top executives of large MNCs to derive rich descriptions on expatriate roles to build the cases which were subsequently comparatively analyzed.

Findings

The authors find that expatriate roles become increasingly differentiated over time, with different expatriates performing specialized roles. The findings suggest that the proportion of expatriates used as commanders in directly/explicitly controlling subsidiaries decreases over time. Role differentiation is strongly linked to the pressures for local responsiveness and pressures for standardization, respectively.

Research limitations/implications

The exploratory evidence and resulting theorization needs to be verified in other samples and refined further using more longitudinal designs.

Practical implications

Knowledge of how and when expatriate roles change provides crucial inputs to HR managers for designing expatriate jobs, selecting appropriate candidates, and preparing them through appropriate training.

Originality/value

The findings identify the unique contribution that expatriates in later stages move away from commander roles in to roles demanding socialization, networking, knowledge sharing, coaching, and training, especially in firms that are high on the dimension of local responsiveness. Bears become bumble-bees and spiders in later stages of internalization especially for firms pursuing multi-domestic and transnational strategies.
The search for integrated paradigms of care for people with mental illness who offend: the enabling personality of Eric Broekaert
Authors: Vander Laenen Freya , Vander Beken Tom
Published: July 2017

Purpose

As a tribute to Eric Broekaert, the purpose of this paper is to look back at a 2004 paper he wrote on the integration of paradigms of care and reports on how this is reflected in an ongoing multidisciplinary study at Ghent University.

Design/methodology/approach

In 2014, the authors began a research project to develop multidisciplinary strengths-based strategies for a vulnerable group of people, in this case people with a mental illness who offend. The authors chose a strength-based research design for the study, in order to focus on individuals’ capabilities, qualities and assets, rather than on deficits, incapacities or problems.

Findings

Three elements from Eric Broekaert’s work have inspired the research project. First, it is not possible to carry out research and interact with vulnerable persons devoid of the political, social and cultural context. Second, the authors should not restrict to one discipline or one paradigm when building (academic) knowledge and in practice. Third, the central aim of any practice should be to empower vulnerable people, improve their quality of life and challenge aspects of society that alienate and exclude them.

Originality/value

Eric Broekaert’s belief in the power of encounter and integration, reflected in his 2004 paper, continues to influence this work. As an open-minded enabler and critical integrator, he has left very visible traces in the research environment at Ghent University and beyond. Inspired by his thoughts and personality, new generations of researchers across many disciplines follow in his footsteps, jointly searching for what unites us as human beings rather than what divides us.
Evidence and practitioners’ knowledge: some comments on a current discussion
Authors: Jenner Håkan
Published: July 2017

Purpose

The purpose of this paper is to give a pedagogics-based contribution to the discussion about evidence-based practice (EBP) and its implementation, with substance abuse treatment as an area of interest.

Design/methodology/approach

The paper takes its starting point in two different ways of looking at knowledge – as a product or as a process – and from there, the implications regarding the therapeutic encounter, staff training, and evaluation are examined.

Findings

The reasoning reveals the importance of process thinking when it comes to developing the work field in a more comprehensive way.

Originality/value

By the pedagogics-based view on EBP the paper illuminates aspects that may broaden a further discussion.
Milieu approaches and other adaptations of therapeutic community method: past and future
Authors: Pearce Steve , Haigh Rex
Published: July 2017

Purpose

The purpose of this paper is to provide an overview of the application of therapeutic community (TC) method in non-TC environments.

Design/methodology/approach

Milieu treatment is defined and differentiated from TC “proper”. Literature is reviewed covering attempts to use TC methods in inpatient wards, across hospitals, and more recently in the criminal justice system and more widely through the enabling environments initiative.

Findings

It is unclear whether TC milieu treatments proved helpful in acute ward environments in their heyday in the 1950s, 1960s and 1970s, in particular those involving people suffering from acute psychosis, and the changing landscape of psychiatric provision may make further investigation difficult. The reasons for this, and for the difficulties reaching a firm conclusion, are outlined. In contrast, TC milieu interventions appear to be demonstrating usefulness more recently in less mixed populations without the implementation of full TC “proper”.

Research limitations/implications

Much of the research is old and the methodology poor, which limits the conclusions that can be drawn.

Practical implications

Recent innovations pick up in a more accessible way principles of therapeutic communities that can inform and improve care in a variety of contexts. They are sufficiently well defined to lend themselves to research, which should now be a priority.

Originality/value

After a gap in developments in the field, recent innovations are reintroducing elements of TC functioning to new contexts including criminal justice settings, inpatient wards, homeless shelters and city communities.
A review of using porous asphalt pavement as an alternative to conventional pavement in stormwater treatment
Authors: Ahmad Kabiru Abdullahi , Abdullah Mohd Ezree , Abdul Hassan Norhidayah , Daura Hussaini Ahmad , Ambak Kamarudin
Published: July 2017

Purpose

Porous asphalt has been used for than 50 years, but it was originally developed in 1970 at Franklin institute in Philadelphia, Pennsylvania. By 1974 the first formalized procedure was created by the federal highway administration to design mixtures. Many researches on porous asphalt mixture have been conducted for the past two decades. However, there remains some concern about the potential adverse impacts of infiltrated surface water on the underlying groundwater. The purpose of this paper is to presents a short review on the application of porous asphalt pavement stormwater treatment.

Design/methodology/approach

In this paper, a critical review on history and benefits is presented followed by review of general studies of using porous asphalt pavement, and some recent scientific studies that examine potential contamination of soil and groundwater because of infiltration systems.

Findings

This paper indicates that porous asphalt pavement is more efficient than conventional pavements in terms of retaining pollutants, improving the quality of water and runoff while maintaining infiltration.

Originality/value

This paper may also help reduce land consumption by reducing the need for traditional storm-water management structures. However, on the other hand, the priority objectives which is minimizing increased flooding and pollution risks while increasing performance efficiency and enhancing local environmental quality-of-life is achieved.
Robust vibration control of flexible panel: modeling and simulation
Authors: Banu Aalya , Muthalif Asan G.A.
Published: July 2017

Purpose

This paper aims to develop a robust controller to control vibration of a thin plate attached with two piezoelectric patches in the presence of uncertainties in the mass of the plate. The main goal of this study is to tackle dynamic perturbation that could lead to modelling error in flexible structures. The controller is designed to suppress first and second modal vibrations.

Design/methodology/approach

Out of various robust control strategies, μ-synthesis controller design algorithm has been used for active vibration control of a simply supported thin place excited and actuated using two piezoelectric patches. Parametric uncertainty in the system is taken into account so that the robust system will be achieved by maximizing the complex stability radius of the closed-loop system. Effectiveness of the designed controller is validated through robust stability and performance analysis.

Findings

Results obtained from numerical simulation indicate that implementation of the designed controller can effectively suppress the vibration of the system at the first and second modal frequencies by 98.5 and 88.4 per cent, respectively, despite the presence of structural uncertainties. The designed controller has also shown satisfactory results in terms of robustness and performance.

Originality/value

Although vibration control in designing any structural system has been an active topic for decades, Ordinary fixed controllers designed based on nominal parameters do not take into account the uncertainties present in and around the system and hence lose their effectiveness when subjected to uncertainties. This paper fulfills an identified need to design a robust control system that accommodates uncertainties.
Determining optimal policy for emergency department using Markov decision process
Authors: Hamasha Mohammad M. , Rumbe George
Published: July 2017

Purpose

Emergency departments (ED) are faced with the challenge of capacity planning that caused by the high demand for patients and limited resources. Consequently, inadequate resources lead to increased delays, impacts on the quality of care and increase the health-care costs. Such circumstances necessitate utilizing operational research modules, such as the Markov decision process (MDP) to enable better decision-making. The purpose of this paper is to demonstrate the applicability and usage of MDP on ED.

Design/methodology/approach

The adoption of MDP provides invaluable insights into system operations based on the different system states (e.g. very busy to unoccupied) to ensure optimal assigning of resources and reduced costs. In this paper, a descriptive health system model based on the MDP is presented, and a numerical example is illustrated to elaborate its appropriateness in optimal policy decision determination.

Findings

Faced with numerous decisions, hospital managers have to ensure that the appropriate technique is used to minimize any undesired outcomes. MDP has been shown to be a robust approach which provides support to the critical decision-making processes. Additionally, MDP also provides insights on the associated costs which enable the hospital managers to efficiently allocate resources ensuring quality health care and increased throughput while minimizing costs.

Originality/value

Applying MDP in the ED is a unique and good starting. MDP is powerful tool helps in making a decision in the critical situations, and the ED needs such tool.
Genomic insights into specialized metabolism in the marine actinomycete Salinispora
Authors: Letzel Anne‐Catrin , Li Jing , Amos Gregory C.A. , Millán‐Aguiñaga Natalie , Ginigini Joape , Abdelmohsen Usama R. , Gaudêncio Susana P. , Ziemert Nadine , Moore Bradley S. , Jensen Paul R.
Published: July 2017

Comparative genomics is providing new opportunities to address the diversity and distributions of genes encoding the biosynthesis of specialized metabolites. An analysis of 119 genome sequences representing three closely related species of the marine actinomycete genus Salinispora reveals extraordinary biosynthetic diversity in the form of 176 distinct biosynthetic gene clusters (BGCs) of which only 24 have been linked to their products. Remarkably, more than half of the BGCs were observed in only one or two strains, suggesting they were acquired relatively recently in the evolutionary history of the genus. These acquired gene clusters are concentrated in specific genomic islands, which represent hot spots for BGC acquisition. While most BGCs are stable in terms of their chromosomal position, others migrated to different locations or were exchanged with unrelated gene clusters suggesting a plug and play type model of evolution that provides a mechanism to test the relative fitness effects of specialized metabolites. Transcriptome analyses were used to address the relationships between BGC abundance, chromosomal position and product discovery. The results indicate that recently acquired BGCs can be functional and that complex evolutionary processes shape the micro‐diversity of specialized metabolism observed in closely related environmental bacteria.
Synthesis of the compatible solute proline by Bacillus subtilis: point mutations rendering the osmotically controlled proHJ promoter hyperactive
Authors: Hoffmann Tamara , Bleisteiner Monika , Sappa Praveen Kumar , Steil Leif , Mäder Ulrike , Völker Uwe , Bremer Erhard
Published: July 2017

The ProJ and ProH enzymes of Bacillus subtilis catalyse together with ProA (ProJ‐ProA‐ProH), osmostress‐adaptive synthesis of the compatible solute proline. The proA‐encoded gamma‐glutamyl phosphate reductase is also used for anabolic proline synthesis (ProB‐ProA‐ProI). Transcription of the proHJ operon is osmotically inducible whereas that of the proBA operon is not. Targeted and quantitative proteome analysis revealed that the amount of ProA is not limiting for the interconnected anabolic and osmostress‐responsive proline production routes. A key player for enhanced osmostress‐adaptive proline production is the osmotically regulated proHJ promoter. We used site‐directed mutagenesis to study the salient features of this stress‐responsive promoter. Two important features were identified: (i) deviations of the proHJ promoter from the consensus sequence of SigA‐type promoters serve to keep transcription low under non‐inducing growth conditions, while still allowing a finely tuned induction of transcriptional activity when the external osmolarity is increased and (ii) a suboptimal spacer length for SigA‐type promoters of either 16‐bp (the natural proHJ promoter), or 18‐bp (a synthetic promoter variant) is strictly required to allow regulation of promoter activity in proportion to the external salinity. Collectively, our data suggest that changes in the local DNA structure at the proHJ promoter are important determinants for osmostress‐inducibility of transcription.
Identification of GntR as regulator of the glucose metabolism in Pseudomonas aeruginosa
Authors: Daddaoua A. , Corral‐Lugo A. , Ramos J.‐L. , Krell Tino
Published: July 2017

In contrast to Escherichia coli, glucose metabolism in pseudomonads occurs exclusively through the Entner‐Doudoroff (ED) pathway. This pathway, as well as the three routes to generate the initial ED pathway substrate, 6‐phosphogluconate, is regulated by the PtxS, HexR and GtrS/GltR systems. With GntR (PA2320) we report here the identification of an additional regulator in Pseudomonas aeruginosa PAO1. GntR repressed its own expression as well as that of the GntP gluconate permease. In contrast to PtxS and GtrS/GltR, GntR did not modulate expression of the toxA gene encoding the exotoxin A virulence factor. GntR was found to bind to promoters PgntR and PgntP and the consensus sequence of its operator was defined as 5′‐AC‐N‐AAG‐N‐TAGCGCT‐3′. Both operator sites overlapped with the RNA polymerase binding site and we show that GntR employs an effector mediated de‐repression mechanism. The release of promoter bound GntR is induced by gluconate and 6‐phosphogluconate that bind with similar apparent affinities to the GntR/DNA complex. GntR and PtxS are paralogous and may have evolved from a common ancestor. The concerted action of four regulatory systems in the regulation of glucose metabolism in Pseudomonas can be considered as a model to understand complex regulatory circuits in bacteria.