bluuebunny/crossref_metadata_2025_split huggingface dataset:
Pipelines for automating compliance-based elimination and extension (PACE2): a systematic framework for high-throughput biomolecular materials simulation workflows
Authors: Mushnoori Srinivas C , Zang Ethan , Banerjee Akash , Hooten Mason , Merzky Andre , Turilli Matteo , Jha Shantenu , Dutt Meenakshi 
Published: November 2023

Abstract
The formation of biomolecular materials via dynamical interfacial processes, such as self-assembly and fusion, for diverse compositions and external conditions can be efficiently probed using ensemble Molecular Dynamics (MD). However, this approach requires many simulations when investigating a large composition phase space. In addition, there is difficulty in predicting whether each simulation will yield biomolecular materials with the desired properties or outcomes and how long each simulation will run. These difficulties can be overcome by rules-based management systems, including intermittent inspection, variable sampling, and premature termination or extension of the individual MD simulations. Automating such a management system can significantly improve runtime efficiency and reduce the burden of organizing large ensembles of MD simulations. To this end, a computational framework, the Pipelines for Automating Compliance-based Elimination and Extension (PACE2), is proposed for high-throughput ensemble biomolecular materials simulations. The PACE2 framework encompasses Candidate pipelines, where each pipeline includes temporally separated simulation and analysis tasks. When a MD simulation is completed, an analysis task is triggered, which evaluates the MD trajectory for compliance. Compliant simulations are extended to the next MD phase with a suitable sample rate to allow additional, detailed analysis. Non-compliant simulations are eliminated, and their computational resources are reallocated or released. The framework is designed to run on local desktop computers and high-performance computing resources. Preliminary scientific results enabled by the use of PACE2 framework are presented, which demonstrate its potential and validates its function. In the future, the framework will be extended to address generalized workflows and investigate composition-structure-property relations for other classes of materials.
Roll-to-roll double side electrode processing for the development of pre-lithiated 80 F lithium-ion capacitor prototypes
Authors: Arnaiz María , Canal-Rodríguez María , Martin-Fuentes Silvia , Carriazo Daniel , Villaverde Aitor , Ajuria Jon 
Published: November 2023

Abstract
Lithium-ion capacitors (LICs) show promise to help lithium-ion batteries (LIBs) and electrical double layer capacitors (EDLCs) in giving response to those applications that require an energy storage solution. However, pre-lithiation is a major challenge that needs to be tackled in order to develop efficient and long-lasting LIBs and LICs. In this work, we report for the first time the scale-up and utilization of sacrificial salts (dilithium squarate, Li2C4O4) as a pre-lithiation strategy in a LIC prototype fabricated in a pilot line. The synthesis of the sacrificial salt is scaled-up to produce 1 kg and is later incorporated in the positive electrode during the slurry formulation. After in-depth process optimization, 12 meter of a double side electrode are fabricated, achieving a high mass loading of 5.5 mg cm−2 for the HC negative electrode, and 14 mg cm−2 for the positive electrode accounting both the activated carbon and the dilithium squarate. On account of the satisfactory mechanical and electrochemical behaviour of the electrodes, multilayer pouch cell LIC prototypes are fabricated reaching 80 F each. Pre-lithiation is completed during the first ten cycles and after the required gas exhaustion, electrochemical performance of prototypes is also satisfactory. Moreover, fabricated pouch cells overcome a float test of 1600 h at 50 °C showing a capacitance retention of 84.3%. These results give clear evidence for the potential use of this strategy in real products and can foster research in the field to promote pre-lithiation by means of sacrificial salts as the final solution to the pre-lithiation step, both for LIBs and LICs.
Design and validation of indicators for the comprehensive measurement of quality of care for type 2 diabetes and acute respiratory infections in ambulatory health services
Authors: Reyes-Morales Hortensia , Flores-Hernández Sergio , Díaz-Portillo Sandra Patricia , Serván-Mori Edson , Escalante-Castañón André , Hegewisch-Taylor Jennifer , Dreser-Mansilla Anahí 
Published: November 2023

Abstract
Developing ambulatory health services (AHS) of optimal quality is a pending issue for many health systems at a global level, especially in middle- and low-income countries. An effective health response requires indicators to measure the quality of care that are context-specific and feasible for routine monitoring. This paper aimed to design and validate indicators for assessing the technical and interpersonal quality dimensions for type 2 diabetes (T2D) and acute respiratory infections (ARI) care in AHS. The study was conducted in two stages. First, technical and user-centered-based indicators of quality of care for T2D and ARI care were designed following international recommendations, mainly from the American Diabetes Association standards and the National Institute for Health and Care Excellence guidelines. We then assessed the validity, reliability, relevance, and feasibility of the proposed indicators implementing the modified Delphi technique. A panel of 17 medical experts from five countries scored the indicators using two electronic questionnaires, one for each reason for consultation selected, sent by email in two sequential rounds of rating. We defined the levels of consensus according to the overall median for each performance category, which was established as the threshold. Selected indicators included those with scores equal to or higher than the threshold. We designed 36 T2D indicators, of which 16 were validated for measuring the detection of risks and complications, glycemic control, pharmacological treatment, and patient-centered care. Out of the 22 indicators designed for ARI, we validated 10 for diagnosis, appropriate prescription of antimicrobials, and patient-centered care. The validated indicators showed consistency for the dimensions analyzed. Hence, they proved to be a potentially reliable and valuable tool for monitoring the performance of the various T2D and ARI care processes in AHS. Further research will be needed to verify the applicability of the validated indicators in routine clinical practice.
Measuring mechanical properties with high-speed atomic force microscopy
Authors: Ganser Christian , Uchihashi Takayuki 
Published: November 2023

Abstract
High-speed atomic force microscopy (HS-AFM) is now a widely used technique to study the dynamics of single biomolecules and complex structures. In the past, it has mainly been used to capture surface topography as structural analysis, leading to important discoveries not attainable by other methods. Similar to conventional AFM, the scope of HS-AFM was recently expanded to encompass quantities beyond topography, such as the measurement of mechanical properties. This review delves into various methodologies for assessing mechanical properties, ranging from semi-quantitative approaches to precise force measurements and their corresponding sample responses. We will focus on the application to single proteins such as bridging integrator-1, ion channels such as Piezo1, complex structures such as microtubules and supramolecular fibers. In all these examples, the unique combination of quantifiable force application and high spatiotemporal resolution allows to unravel mechanisms that cannot be investigated by conventional means.
Is Alec a rapist?
Authors: Rowson Martin 
Published: November 2023

Abstract
There has been an interesting slippage in critical discussion of the climax of ‘Phase the First’ (‘The Maiden’) of Hardy’s Tess of the d’Urbervilles: A Pure Woman over the last century. Victorian critics, to a man and woman, assume that the luckless maiden is at least partly the author of her own misfortune. As Mowbray Morris put it in the Quarterly Review (April 1892):
For the first half of his story the reader may indeed conceive it to have been Mr Hardy’s design to show how a woman essentially honest and pure at heart will, through the adverse shocks of fate, eventually rise to higher things. But if this were his original purpose he must have forgotten it before his tale was told, or perhaps the ‘true sequence of things’ was too strong for him. For what are the higher things to which this poor creature eventually rises? She rises through seduction to adultery, murder and the gallows.
Why is Griffin cold?
Authors: Rowson Martin 
Published: November 2023

Abstract
H. G. Wells was keen that his ‘scientific romances’ should be just that –– scientific. He devotes a whole section of The Invisible Man (Chapter 19, ‘Certain First Principles’) to authentication of the central concept in the novel. It is, for the lay-reader at least, an extraordinarily plausible performance. ‘Have you already forgotten your physics?’, Griffin asks his old class-mate, Kemp, before launching into a lecture on optics:
‘Of course, of course’, responds Kemp, suddenly remembering his undergraduate physics, ‘I was thinking only last night of the sea larvae and all jelly-fish!’
Wells managed to finesse the business about the black pigment in hair by making Griffin albino. But one feature of his invisibility hypothesis continued to bother the author, and evidently remained insolubly inauthentic.
Does Dickens lynch Fagin?
Authors: Rowson Martin 
Published: November 2023

Abstract
The above title might be rephrased: ‘Does Dickens lynch Fagin? or is “the Jew” executed fairly, after due process of law?’ In Can Jane Eyre Be Happy? I pointed to what struck me as a number of oddities in the trial which climaxes Oliver Twist. Specifically:
1. We are never distinctly told what offence (let alone what capital crime) Fagin has committed.
2. Dickens gives no direct description of the court proceedings, focusing instead (with great literary effect) on Fagin’s distracted reactions.
What is Henry Esmond’s ‘great scheme’?
Authors: Rowson Martin 
Published: November 2023

Abstract
I have read The History of Henry Esmond many times and have examined the manuscript and written on changes Thackeray made to it. I have transcribed the notebook which the author compiled for the novel, and have even edited the novel itself (not, unfortunately, for Oxford World’s Classics). But I cannot make sense of the Restoration plot which makes up the main business of Henry Esmond’s third volume. Nor have I read any account which does make sense of it. Commentators and editors (including myself and the Oxford World’s Classics editor) tactfully ignore the problem as something insoluble and best passed over.
Setting Out
Authors: Robinson Jane 
Published: November 2023

Abstract
Well, it is a bit of a strange concept. Why on earth should a perfectly respectable, well-looked-after and domestically fulfilled woman wish to do anything so unsettling, unproductive, and unladylike as travelling abroad? And even given that one or two misfits might, surely they shouldn’t be allowed to write about it and expect to be taken seriously? Of course, by the time this little piece appeared in Punch the woman traveller was a familiar (if not yet quite respectable) phenomenon in Britain, but, writing soon after fifteen ladies had finally broached the forbidden frontiers of the Royal Geographical Society by being elected Fellows, its author knew a good controversy when he saw it and was only too eager to enter the fray.
‘The Continent’
Authors: Robinson Jane 
Published: November 2023

Abstract
What a pioneer was Miss Strutt, to dare to leave the seemly shores of Britain and set out into the unknown unprotected (which naturally means without a man). For even though France is only next door, and the countries immediately beyond it quite easily accessible, its visitors until the time at which Elizabeth was writing were usually gentlemen embarking on their Grand Tours (occasionally with a new bride or well-heeled family in tow) or going about their foreign business. Rarely did a woman alone— a lady alone, I should say—venture abroad. And if one should, like Mrs Calderwood (for whom, as a particularly Scots Scot, England was quite as outlandish as anywhere over the sea), it was almost one’s patriotic duty to disapprove. Indeed some tourists, Mary Boddington and Frances Elliot amongst them, made quite an art of it.
Africa
Authors: Robinson Jane 
Published: November 2023

Abstract
I had a farm in Africa, at the foot of the Ngong Hills. The Equator runs across these highlands, a hundred miles to the North, and the farm lay at an altitude of over six thousand feet. In the day-time you felt that you had got high up, near to the sun, but the early mornings and evenings were limpid and restful, and the nights were cold. The geographical position, and the height of the land combined to create a landscape that had not its like in all the world. There was no fat on it and no luxuriance anywhere; it was Africa distilled up through six thousand feet, like the strong and refined essence of a continent. The colours were dry and burnt, like the colours in pottery.
The Indian Subcontinent
Authors: Robinson Jane 
Published: November 2023

Abstract
Many and varied are the difficulties which beset a woman, when she first exchanges her European home and its surroundings for the vicissitudes of life in the tropics. Few can realise the sacrifices they will be called upon to make in taking such a decided step; many home comforts, and the host of nameless social fascinations, so dear to a woman’s heart, have to be given up, while the attractions offered by the irresistible ‘day’s shopping’, the box at the opera, a few of our summer recreations, and nearly all our winter amusements, must be temporarily relegated to the list of past pleasures.
Coming Home
Authors: Robinson Jane 
Published: November 2023

Abstract
Rachel and I began to learn to ride a bicycle, a gentle art now affected by all the gentler sex, old and young alike, even in some instances the halt and the lame. I soon caught the spirit of it (one always does catch the spirit of the age somehow, I don’t quite know why). We had lessons in the Henrietta Park, where a fair youth from Wallace’s Cycle Depot spent his time running behind us as we rode, holding me on at first and averting a fall where he could. But I think I acquired the art fairly quickly, for when I went to Bournemouth just before Christmas, with the Guises, I had only had four lessons and managed to get along on my hired machine. The broad, winding roads through the pinewoods were just made for cycling.
The brain
Authors: Peters A M , Myers M J 
Published: November 2023

Abstract
Like renal blood flow, cerebral blood flow is autoregulated. Thus changes in arterial perfusion pressure are met by corresponding changes in cerebrovascular resistance. Normal mean cerebral blood flow is about 55 ml/100 g/min and falls during hypotension only when arterial pressure falls below 60 mm Hg. Between about 25 and 55 ml/100 g/min, perfusion is said to be in the oligaemic zone but no functional disturbances ensue because the brain is able to maintain its oxygen requirements by increasing oxygen extraction efficiency. The ischae mic zone extends over a perfusion range of about 10 to 25 ml/100 g/min within which there are functional neuronal disturbances but they are reversible if oxygen delivery is restored.
Body fluids, electrolytes and bone
Authors: Peters A M , Myers M J 
Published: November 2023

Abstract
Body water is either intracellular or extracellular. The extracellular fluid (ECF) is divided between plasma and interstitial fluid. In terms of electro lyte composition, the ECF differs from the intracellular fluid mainly with respect to potas sium, sodium and chloride. The solutes of the ECF exchange relatively rapidly between plasma and interstitial fluid, although with some fluids, the turnover is slow. These include ocular fluid cerebrospinal fluid, and serosal fluids such as i the pleura and peritoneum. Exchange is slow because these fluids are separated from plasma by an epithelial layer. They make up a minor sub compartment of the ECF called the transcellular fluid.
Puerperal psychosis
Authors: Brockington Ian 
Published: November 2023

Abstract
It would be ideal to start this chapter with a definition, but this is one of the greatest difficulties. Definition includes intension (essence) and extension (boundaries). The first is easy. It has long been recognized that one of the occasional hazards of the puerperium is the abrupt onset of an acute mental disturbance, which has been called ‘puerperal mania’, ‘puerperal insanity’ or ‘puerperal psychosis’. These terms refer to a severe mental illness, which appears suddenly and unexpectedly shortly after childbirth. The boundaries or limits of the phenomenon, however, are difficult to determine, and much of this chapter is a search for a coherent and defensible standpoint.
Services
Authors: Brockington Ian 
Published: November 2023

Abstract
Helping mothers of young families, with psychiatric problems, is one of the main challenges for the mental health services; it also provides one of the best opportunities for a preventive approach. At present one cannot take pride in the achievements of psychiatry in this area. There are no services which demonstrate a comprehensive therapeutic and preventive approach. Even in Britain, good services are islands in a sea of neglect.
Pregnancy-related services are given a low priority compared with other psychia tric services, e.g. those for dementia, chronic psychosis or addictions.
Design of Enzyme Inhibitors as Drugs, Volume 2
Authors: Gadioli E , Hodgson P E 
Published: November 2023

Abstract
A high proportion of drugs currently coming to market exert their action in the body by inhibition of a target enzyme involved in a particular body function or in a bacterium, protozoon, or virus causing an infection. This book extends the previous volume in providing a comprehensive coverage of more recently recognised target enzymes and their known inhibitors, and within this framework of knowledge demonstrates how the drug designer uses all available information to develop a specific therapeutic agent. Drug design is an interdisciplinary art and the text illustrates the pathway followed from the initial design concept and synthesis of an inhibitor through its in vitro and in vivo assessments to clinical trial, a process involving chemists, biochemists, pharmacologies, and clinicians.
Surgical infection
Authors: Farrington Mark 
Published: November 2023

Abstract
Before considering the prevention, investigation, and treatment of surgical infection, it is important to know the range of microbes that are of surgical relevance and to understand the principles of the pathogenesis of infection. The terms ‘microbe’, ‘micro-organism’, and ‘organism’ are generally used inter changeably for plants or animals that cannot be seen without microscopes and do not form organized multicellular tissues. Microbes of significance to the surgeon belong to one of four groups: bacteria, fungi, protozoa, and viruses.
Breast surgery
Authors: Saunders Christabel , McGregor John 
Published: November 2023

Abstract
When a woman presents with a breast problem, concern about malignancy is often uppermost in her mind. Virtually every woman who discovers a breast problem assumes the worst, despite the fact that less than 10 per cent of breast pathology is malignant. The surgeon’s initial role is to rapidly and accurately establish the diagnosis and to advise the patient about the options for treatment. The most important diagnostic error to avoid is wrongly labelling a lesion benign when it later turns out to be malignant. This means that when dealing with persistent, non cyclical, breast symptoms, undefined breast lumps, or question able lesions on imaging, a high degree of suspicion should be employed. Where clinical appearance and other investigations are equivocal, biopsy must be the final arbiter.
Principles Of Psychopathology
Authors: Cutting J 
Published: November 2023

Abstract
Psychopathology is the study of the signs and symptoms of psychiatric disorders - delusions, hallucinations, phobias, depression, for example. This book gives an account of the terms currently in use and attempts an in-depth analysis of the nature of each. The matter is examined both from a philosophical perspective and from the point of view of what is known about the function of the hemispheres of the brain.
Body
Authors: Cutting J 
Published: November 2023

Abstract
According to van Peursen (1966) the main element in primitive man’s view of himself was a pervasive sense of alienation from his body and the world, combined with an indissoluble bond with the social and mythological structure of his kinship: Soul and body are neither of them well defined and demarcated … What he does recognise, in him and all around him, is a world of strange forces with a quality of otherness … The act of breathing … the blood oozing rich and red from the wounded flesh … exhibit something of this mysterious power ... In and by himself a man is not really a finished product. He cannot be cut loose from the social pattern within which alone he comes to be himself.
Critical incident analysis: cases and patterns
Authors: O’Dowd Thomas 
Published: November 2023

Abstract
In the first chapter of his book Epidemiology in country practice, William Pickles grabs attention with the following account: A gypsy woman driving a caravan into a village in the summer twilight, a sick husband in the caravan, a faulty pump at which she proceeded to wash her dirty linen, and my first and only serious epidemic of typhoid left me with a lasting impression of the unique opportunities of the country doctor for the investigation of infectious disease. (Pickles 1983) Pickles was aware of the importance of examining a critical and unusual event in his practice. Because of his knowledge of the Broad Street pump he was able to interpret and understand that event, and use it to make a change which would improve the health of his patients in Wensleydale.
Auditing audit
Authors: Lawrence Martin 
Published: November 2023

Abstract
Medical audit is an integral part of the medical care carried out by primary health care teams. It has several objectives—to improve patient services, to provide accountability, to stimulate education, to improve morale, and to stimulate research. It consumes resources, both of time and money, and has opportunity costs. As such, it is a topic of care which itself is amenable to audit. Again, like any other topic of care it can be assessed with regard to structure, process, and outcome; and, as usual, structure is easiest to assess and outcome most difficult. But only if we have some evidence that medical audit produces positive outcomes is it worth reviewing structure and process.
The input-output principle
Authors: Cruickshank Steven 
Published: November 2023

Abstract
The input-output principle (IOP) is an extremely simple yet astonishingly fertile idea in physiological modelling. The application of the principle is central to the quantitative approach to many physiological problems, and enables us to write equations which —if we can solve them —allow a more or less approximate description of the behaviour of the real physiological system. This book is more concerned with the modelling process than the details of the mathematical solution of the equations.