bluuebunny/crossref_metadata_2025_split huggingface dataset:
Partial atomic charges and their impact on the free energy of solvation
Authors: Jämbeck Joakim P. M. , Mocci Francesca , Lyubartsev Alexander P. , Laaksonen Aatto 
Published: September 2012

AbstractFree energies of solvation (ΔG) in water andn‐octanol have been computed for common drug molecules by molecular dynamics simulations with an additive fixed‐charge force field. The impact of the electrostatic interactions was investigated by computing the partial atomic charges with four methods that all fit the charges from the quantum mechanically determined electrostatic potential (ESP). Due to the redistribution of electron density that occurs when molecules are transferred from gas phase to condensed phase, the polarization impact was also investigated. By computing the partial atomic charges with the solutes placed in a conductor‐like continuum, the charges were effectively polarized to take the polarization effects into account. No polarization correction term or similar was considered, only the partial atomic charges. Results show that free energies are very sensitive to the choice of atomic charges and that ΔGcan differ by severalkBTdepending on the charge computing method. Inclusion of polarization effects makes the solutes too hydrophilic with most methods andin vacuocharges make the solutes too hydrophobic. The restrained‐ESP methods together with effectively polarized charges perform well in our test set and also when applied to a larger set of molecules. The effect of water models is also highlighted and shows that the conclusions drawn are valid for different three‐point models. Partitioning between an aqueous and a hydrophobic phase is also described better if the two environment's polarization is taken into account, but again the results are sensitive to the charge calculation method. Overall, the results presented here show that effectively polarized charges can improve the description of solvating a drug‐like molecule in a solvent and that the choice of partial atomic charges is crucial to ensure that molecular simulations produce reliable results. © 2012 Wiley Periodicals, Inc.
Our journey to zero: Reducing serious safety events by over 70% through high‐reliability techniques and workforce engagement
Authors: Hilliard Mary Anne , Sczudlo Raymond , Scafidi Lisa , Cady Rebecca , Villard Alissa , Shah Rahul 
Published: September 2012

AbstractThe techniques and best practices used to achieve a successful safety culture transformation and drive down the incidence of serious safety events are described. The Safety Transformation Initiative at Children's National resulted in national and local recognition, a financial savings of an imputed $35 million, and a greater than 70% decrease in the serious safety event rate over a 3‐year period (July 1, 2008–June 30, 2011). The results were achieved during a time of significant financial constraints and with limited resources. A blueprint detailing specifics of the implementation is presented to assist others in achieving similar results. Our safety transformation was initiated in our fiscal year 2009 as part of a 3‐year corporate goal. The work is continuing and we aspire to virtually eliminate serious safety events by 2016.
Fostering support for work floor energy conservation policies: Accounting for privacy concerns
Authors: Bolderdijk J. W. , Steg L. , Postmes T. 
Published: September 2012

SummaryThe advent of electronic monitoring technology (e.g., smart meters and in‐car GPS devices) poses the opportunity for organizations to promote energy conservation behaviors among their employees through individual feedback and incentives. Although electronic monitoring thus can help in reducing the organization's environmental footprint, organizations may be reluctant to take such steps because of privacy concerns that may arise among those whose behavior is being monitored. This paper examines the roots of such privacy concerns. On the basis of literature on motivated cognition, we expect that people may sometimes construe privacy concerns in a self‐serving fashion. Three empirical studies support this assumption and suggest an interesting and potentially controversial conclusion: electronic monitoring in itself may not necessarily raise concerns about privacy, except when people anticipate that monitoring will lead to negative consequences for them personally. Thus, this paper offers clear policy advice for organizations aiming to implement work floor energy conservation policies that rely on electronic monitoring of employee behavior: communicating the individual benefits for employees may alleviate employee privacy concerns and boost organizational support. Copyright © 2012 John Wiley & Sons, Ltd.
Long‐term survival in thymic epithelial tumors: A single‐center experience from China
Authors: Shen Shengping , Ai Xinghao , Lu Shun 
Published: September 2012

AbstractBackgroundTo evaluate long‐term survival in thymic epithelial tumors (TETs), we present our experiences at a single institution in China.MethodsWe performed a retrospective analysis including 115 patients with TETs from 2001 to 2006. Histological diagnosis was completed based on the new WHO classification system. A univariate and multivariate survival analysis was performed, which included myasthenia gravis (MG), WHO histological type, Masaoka stage, completeness of resection, and adjuvant radiotherapy (RT).ResultsWHO histological subtype was closely correlated with that of Masaoka stage. The overall median survival time was 84.4 months and the 7‐year survival rate was 78%. In the univariate analysis, three prognostic factors, including WHO histology type, Masaoka stage and complete resection, were statistically significant. In the analysis of the cases with complete resection, adjuvant RT did not show obvious survival benefit. In the multivariate analysis, Masaoka stage was the only independent factor that predicted long‐time survival.ConclusionsThymic carcinoma should be regarded as a different category of the disease due to its aggressive and poorer prognosis. Complete resection of the tumor and Masaoka stage I and II were found to contribute to a better survival. Adjuvant RT is not recommended for patients with complete resection in thymomas. J. Surg. Oncol. 2013;107:167–172. © 2012 Wiley Periodicals, Inc.
The role of high‐dose‐rate and pulsed‐dose‐rate brachytherapy in the management of recurrent or residual stomal tumor after total laryngectomy
Authors: Bartochowska Anna , Skowronek Janusz , Wierzbicka Małgorzata , Leszczyńska Małgorzata , Szyfter Witold 
Published: September 2012

AbstractObjectives/Hypothesis:The main purpose of the study was to assess the role and efficacy of high‐dose‐rate (HDRBT) and pulsed‐dose‐rate (PDRBT) brachytherapy in the palliative treatment of recurrent or residual stomal tumor after total laryngectomy.Study Design:We aimed at presenting a series of 22 consecutive patients treated in the Department of Otolaryngology, Head and Neck Surgery of Poznań University of Medical Sciences, and in the Brachytherapy Department of Greater Poland Cancer Center.Methods:In 16 patients PDRBT was used and in six patients HDRBT was used. In three patients, BT procedures were performed in combination with simultaneous chemotherapy. Two patients were additionally treated with interstitial hyperthermia. In 16 patients, surgical cytoreduction of the tumor preceded the catheters placement. In six patients, a second course of BT was performed due to neck metastases. All patients were regularly followed up within 6 months. Local control, complications, and survival were assessed.Results:Complete and partial remissions 6 months after finishing the treatment were achieved in four (20%) patients, while survival rates 24 months after BT were estimated for 22%. Severe late complications occurred in two (9%) patients.Conclusions:The results of our study show that HDRBT and PDRBT are feasible in previously irradiated patients with recurrent or residual stomal tumor after total laryngectomy. They provide acceptable toxicity and good palliative effect. Laryngoscope, 2013
The effect of background wind on mesoscale circulations above variable soil moisture in the Sahel
Authors: Dixon N. S. , Parker D. J. , Taylor C. M. , Garcia‐Carreras L. , Harris P. P. , Marsham J. H. , Polcher J. , Woolley A. 
Published: September 2012

AbstractObservational data are presented from several low‐level flights carried out during the afternoon over areas of the Sahel that had been previously wetted by rain. The measurements are used to quantify the response of boundary‐layer circulations to surface heterogeneity over a range of ambient conditions. Satellite observations of surface temperature anomalies show that soil moisture is significantly correlated with the surface heterogeneity in a majority of flights. By analysing the flight data in frequency space, consistently high levels of coherence are found between surface and flight‐level measurements at length‐scales around 25 km, indicating the presence of mesoscale circulations induced by the surface variability. The circulations are detectable in all of the nine flights where the mean sensible heat flux is high enough and they persist in a range of background wind speeds up to 5 m s−1. Further analysis confirms that the spatial phase‐difference between surface and flight‐level variables increases with the strength of the mean wind along the flight track. The boundary‐layer thermal anomalies and circulations are advected downstream by the mean wind, and lead to convergent uplift on the order of 0.25 m s−1 at the 25 km scale. These results compare well with those from a cloud‐resolving model and are broadly consistent with an analytical, linear model of a heated boundary layer. By demonstrating the significance of soil moisture in driving the circulations, the study shows that soil moisture is a likely cause of the negative precipitation feedback seen in recent remote sensing studies over the region. Copyright © 2012 Royal Meteorological Society
Tense Marking and Spontaneous Speech Measures in Spanish Specific Language Impairment: A Discriminant Function Analysis
Authors: Grinstead John , Baron Alisa , Vega-Mendoza Mariana , De la Mora Juliana , Cantú-Sánchez Myriam , Flores Blanca 
Published: September 2012

PurposeTo test the proposal that the tense deficit that has been demonstrated for children with specific language impairment (SLI) in other languages is also found in child Spanish and that low performance on tense-related measures can distinguish Spanish-speaking children with SLI from those without.MethodThe authors evaluated evidence from existing spontaneous production, elicited production, and grammaticality judgment studies of finiteness in child Spanish. They measured the relationship of 7 spontaneous speech measures with previous receptive and expressive measures of finiteness and performed a discriminant function analysis, using tense as the target variable, to classify monolingual child Spanish (n= 55) as representing SLI or as typically developing (TD).ResultsSpontaneous speech measures correlated with the results of previous receptive and expressive measures of child Spanish that show a tense deficit. The SLI group was shown to have statistically lower scores than the TD group on 6 of 7 spontaneous speech measures. Multiple discriminant functions, including tense measures by themselves and in combination with spontaneous speech measures, were shown to provide fair to good sensitivity and specificity in the classification of children as having SLI vs. TD.ConclusionThe findings support the contention that the tense-marking deficit is a plausible clinical marker of SLI for Spanish-speaking children.
Debating Difference
Authors: Bajpai Rochana 
Published: September 2012

AbstractThis book is about group rights and liberal democracy in India. It presents the first systematic account of the structure of public reasoning over group rights in India. It critiques both liberal and post-colonial narratives and constructs a framework that combines their insights for an empirical study of the norms of group rights in the country. It suggests that public reason is to be found not just in the thought of extraordinary individuals, but also in more routine practices of debate. The debates considered in this book involve policies of group-differentiated rights in India, mainly since independence in 1947. In India, special treatment of Muslims and lower castes, in the Shah Bano and Mandal cases, posed urgent dilemmas and was the topic of intense debate. Could special treatment for particular groups be reconciled with liberal democratic commitments to equal individual rights? Would the greater recognition of religion and caste in public policy mean the end of the Nehruvian nationalist project of ultimately transcending ethnicity, of building political community across social difference? For tackling the difficult dilemmas of group rights, was politics a problem or a part of the solution? The book’s interest in these questions coincided fortuitously with the emergence of liberal theories on group rights in the 1990s, which provided the initial intellectual shape to this inquiry. It elaborates the conceptual frame and its application to understanding key policy and power shifts in post-colonial India.
The Little Republic
Authors: Harvey Karen 
Published: September 2012

Abstract
The relationship between men and the domestic in eighteenth-century Britain has, until now, been obscure. The Little Republic rescues the engagement of men with the house from this obscurity, better equipping historians to understand masculinity, the domestic environment and domestic patriarchy. This book reconstructs men’s experiences of the house, examining the authority that accrued to mundane and everyday household practices and employing men’s own concepts to understand what men thought and felt about their domestic lives. This book explores the distinctive relationship between the domestic environment and masculinity, and finds that ‘home’ is too narrow a concept for an understanding of eighteenth-century domestic experience. Focussing instead on the ‘house’, Harvey foregrounds a different domestic culture in which men and masculinity were central. Men acted within the domestic environment as general managers, accountants, consumers and as keepers of the family history in paper and ink. The book explores a model of domestic patriarchy based on a widely-shared discourse of ‘oeconomy’ – the practice of managing the economic and moral resources of the household for the maintenance of good order. ‘Oeconomy’ was a meaningful way of defining masculinity and established the house a key component of a manly identity and in practising ‘oeconomy’, men established their household authority through small acts of power. The book shows how the public identity of men depended upon the roles they performed within doors, straddling the divide of ‘inside’ and ‘outside’ the house.
Accountability and Ethics
Authors: Mégret Frédéric 
Published: September 2012

Abstract
This chapter conceptualizes and analyses the understudied question of accountability and ethics of international prosecutors. Ethics refer to the set of standards and principles that characterize ‘right conduct’ in the exercise of a profession. Accountability can be seen as both a process (and the procedures that go with it), or an end-state, a quality (that of being accountable). The core of accountability is that one can be called upon to answer for one's behaviour and decisions. How one is made to answer in the context of international prosecutions is the object of the chapter.
Epilepsy and the study of spatial memory using virtual reality
Authors: Bohbot Véronique D. , Dahmani Louisa 
Published: September 2012

AbstractThis chapter describes the use of virtual reality (VR) in the assessment of spatial memory in patients with epilepsy. VR has been an extremely useful resource for the study of the role of the medial temporal lobes (MTL) in spatial memory and cognitive mapping in patients with epilepsy. While several studies show that the right and left MTLs are specialized in the learning and memory of spatial and verbal information, respectively, recent VR studies in patients with unilateral MTL resections show that, in fact, both the right and left medial temporal lobes are essential. A recent fMRI study conducted with epilepsy patients showed that patients with right-sided MTL lesions have significant activity in the left hippocampus during a virtual navigation task, whereas patients with left-sided lesions have significant activity in the right hippocampus. Studies like these suggest that both the right and left hippocampus contribute to spatial memory and navigation.
Don't Feed Your Movements When You Shift Your Objects
Authors: Bošković Željko 
Published: September 2012

AbstractThe chapter provides a new argument for Chomsky’s (2008) parallel movement hypothesis, which eliminates traditional A-A’ movement feeding relations, based on quantifier float in Icelandic object shift constructions, and shows that the mechanism in question provides a tool for teasing apart different analyses of Icelandic object shift. In particular, it provides an argument that the landing site of Icelandic object shift is higher than SpecvP/SpecAgroP.
TARGETING CO-BELLIGERENTS
Authors: Ohlin Jens David 
Published: September 2012

Abstract
This chapter investigates the tension between national security and civil liberties through a distinctive conceptual framework: what linking principle can be used to connect the targeted individual with the collective group that represents the security threat? The chapter is organized as follows. Section II explains and defends this methodology by demonstrating that no account of targeted killing — whether sounding in jus in bello or jus ad bellum — can be complete without making explicit reference to a linking principle. Section III then proceeds to catalogue five major linking principles — taken from different domains of law including the use of force, international humanitarian law, and criminal law — that could potentially serve that function: direct participation, co-belligerency, membership, control, and complicity/conspiracy. Section IV concludes with a comparative evaluation of the linking principles that exposes their strengths and weaknesses.
THE PRIVILEGE OF BELLIGERENCY AND FORMAL DECLARATIONS OF WAR
Authors: Meyer Richard V. 
Published: September 2012

Abstract
This chapter argues that the blurring of the lines between domestic law and morality on the one side, and the law and morality of war on the other, is artificial and based upon a fundamental misunderstanding of the realm of combat. War, which is a much more definitive term than armed conflict, if it is to continue to exist in the human experience, must operate largely outside the realm of domestic criminal law and ordinary morality. The following changes to international law are proposed: With minor exceptions, privileged belligerency will be limited to the uniformed military, militias and populace (in the event of a levée en masse) of a state that has declared war publicly and officially. States may declare war against other states, non-state organizations, or individuals, provided these declarations comply with Articles 2(4) and 51 of the United Nations Charter. The International Court of Justice has the power to nullify declarations of war. To prove the need for these revisions, the chapter first explores the fundamental moral and legal differences between the ordinary human experience and armed combat. Next it briefly examines the confusing and problematic status quo versus the intended regime of war. Finally, it discusses the specifics of the above proposal, its merits and challenges.
TARGETED KILLINGS AND THE MORALITY OF HARD CHOICES
Authors: Moore Michael S. 
Published: September 2012

Abstract
This chapter approaches the question of the morality of targeted killing by developing a general theoretical framework for answering questions about what morality permits, forbids, and requires. The framework consists of three levels. At the first level is the consequentialist principle that one ought to choose that action from among the alternatives that will bring about the greatest net good in the world. This principle is decisive in determining the moral status of an action across a wide range of cases, but it can be preempted by principles that belong to the second level. At that level are the deontological principles that specify ‘strong permissions’, which allow an agent to choose an action that does not have the optimal consequences, and ‘strict obligations’, which require the agent to perform an action that does not have the optimal consequences. The right of self-defence is a strong permission, and the prohibition on deliberately killing one innocent person in order to save, say, three other innocents is a strict obligation. Normally, such permissions and obligations are decisive when they apply to a case, but at the third level of the framework is a principle that overrides those permissions and obligations in cases in which catastrophic consequences would otherwise ensue. Using this framework, a decision tree is constructed that shows at what point in the deliberation process, and how consequentialist and deontological considerations are to figure in a decision about the moral permissibility of an action.
The Subjective Dangers of Projects of World Community
Authors: Koskenniemi Martti 
Published: September 2012

Abstract
One should be careful with those who speak in the name of humanity and try to impose any particular blueprint on the world. Proposals for the legal-institutional architectures for the government of the whole world and other designs may seem appealing when stated in the abstract. However, their concrete realization always involves some distribution of power, and with it, some privileging of preferences and values. Claims to humanity are always infected by the particularity of the speaker, the world of his or her experience, culture and profession, knowledge and ignorance. This chapter argues that a realistic utopia can only begin with the critique of present institutions — the United Nations, the World Bank, the Kyoto Protocol, the operations of large multinational companies, the structures of public law and private ordering that decide on the distribution of material and spiritual values today. It is a mindset and an attitude that seeks to highlight the contingency and contestability of global institutions and their distributionary consequences.
Whether Universal Values can Prevail over Bilateralism and Reciprocity
Authors: Paulus Andreas 
Published: September 2012

Abstract
As long as the world order is based on a decentralized legal system, reciprocity remains one of the pillars of that order. However, community interests have emerged, which have some common features. Firstly, they do not (only) refer to individual interests or rights of certain states, but concern the community at large. Next, they are of sufficient importance so that it is not enough to leave their implementation to the usual interplay between states. Some, but not all of those interests also fulfil a third criterion. That is that they give rights to non-state actors that do not have the necessary international standing to see to enforcement themselves, such as interests related to the environment, the self-determination of peoples, or human rights. Community interests normally tend to implement universal values protected in international rules of jus cogens. At present, there is no reason why community interests should not be protected by the traditional means of reciprocity. However, in the last resort it is international institutions that have to take up collective concerns. This is the reason why the need for the bilateralization of community interests is the greatest in areas of international law that are not sufficiently institutionalized, such as environmental protection or human rights.