bluuebunny/crossref_metadata_2025 huggingface dataset:
A monthly global paleo-reanalysis of the atmosphere from 1600 to 2005 for studying past climatic variations
Authors: Franke Jörg , Brönnimann Stefan , Bhend Jonas , Brugnara Yuri
Published: June 2017

Climatic variations at decadal scales such as phases of accelerated warming or weak monsoons have profound effects on society and economy. Studying these variations requires insights from the past. However, most current reconstructions provide either time series or fields of regional surface climate, which limit our understanding of the underlying dynamics. Here, we present the first monthly paleo-reanalysis covering the period 1600 to 2005. Over land, instrumental temperature and surface pressure observations, temperature indices derived from historical documents and climate sensitive tree-ring measurements were assimilated into an atmospheric general circulation model ensemble using a Kalman filtering technique. This data set combines the advantage of traditional reconstruction methods of being as close as possible to observations with the advantage of climate models of being physically consistent and having 3-dimensional information about the state of the atmosphere for various variables and at all points in time. In contrast to most statistical reconstructions, centennial variability stems from the climate model and its forcings, no stationarity assumptions are made and error estimates are provided.
Spectroscopic studies on the comparative refolding of guanidinium hydrochloride denatured hen egg-white lysozyme and Rhizopus niveus lipase assisted by cationic single-chain/gemini surfactants via artificial chaperone protocol
Authors: Gull Nuzhat , Ishtikhar Mohd , Alam Md. Sayem , Sabah Andrabi Syedah Noorul , Khan Rizwan Hasan
Published: June 2017

Referred to as second generation surfactants, the gemini surfactants have shown promise in various potential areas of surfactant application.
Fermentation factors influencing the production of bacteriocins by lactic acid bacteria: a review
Authors: Abbasiliasi Sahar , Tan Joo Shun , Tengku Ibrahim Tengku Azmi , Bashokouh Fatemeh , Ramakrishnan Nagasundara Ramanan , Mustafa Shuhaimi , Ariff Arbakariya B.
Published: June 2017

Lactic acid bacteria (LAB) are the major interest in food industry primarily by virtue of their biopreservative properties.
Development of an inexpensive, practical and non-destructive methodology based on digital images from a scanner for the classification of commercial tannins from Acacia mearnsii
Authors: Grasel F. S. , Marcelo M. C. A. , Ferrão M. F.
Published: June 2017

Among the oldest applications of tannins is leather tanning.
Pt–Cu hierarchical quasi great dodecahedrons with abundant twinning defects for hydrogen evolution
Authors: Huang Ruijie , Sun Zhongti , Chen Sheng , Wu Siyu , Shen Zeqi , Wu Xiaojun , Zeng Jie
Published: June 2017

Hierarchical metal nanostructures which exhibit an open structure and a high density of twin defects accessible to reactants hold great promise in catalysis.
Polar metal–formate frameworks templated with 1,2-diaminoethane–water assemblies showing ferromagnetic and ferroelectric properties
Authors: Trzebiatowska Monika , Zarychta Bartosz , Pikul Adam , Mączka Mirosław , Peksa Paulina , Poprawski Ryszard
Published: June 2017

A set of formate frameworks templated with 1,2-diaminoethane-water assemblies of the formula: [NH3(CH2)2NH3]M2(HCOO)6·H2O (M = Mg, Mn, Co, Ni, Zn) has been synthesized. They show room-temperature ferroelectricity and ferromagnetic ordering below 35 K.
Room temperature sintering of polar ZnO nanosheets: I-evidence
Authors: Fernández-Pérez Amparo , Rodríguez-Casado Verónica , Valdés-Solís Teresa , Marbán Gregorio
Published: June 2017

Unambiguous evidence of the spontaneous loss of surface area at room temperature in polar ZnO.
Intrinsic37/35Cl and18/16O isotope shifts in195Pt and103Rh NMR of purely inorganic Pt and Rh complexes as unique spectroscopic fingerprints for unambiguous assignment of structure
Authors: Koch Klaus R. , Engelbrecht Leon
Published: June 2017

The intrinsic1ΔM(37/35Cl) and1ΔM(18/16O) isotope shifts (M =195Pt or103Rh) visible in the NMR peak profile, of the [PtCln(H2O)6−n]4−n, [PtCl6−n(OH)n]2−(n= 1−6), and [RhCln(H2O)6−n]3−n(n= 3−6) complexes in aqueous solution at 293 K, unambiguously characterize their structures.
An in situ formed Ca2+–crown ether complex and its use in CO2-fixation reactions with terminal and internal epoxides
Authors: Steinbauer J. , Spannenberg A. , Werner T.
Published: June 2017

Calcium punched beyond its weight: An in situ formed Ca2+–crown ether complex showed unprecedented efficiency in cyclic carbonate synthesis.
Arbuscular mycorrhizal fungi enhance the copper tolerance of Tagetes patula through the sorption and barrier mechanisms of intraradical hyphae
Authors: Zhou Xishi , Fu Lei , Xia Yan , Zheng Luqing , Chen Chen , Shen Zhenguo , Chen Yahua
Published: June 2017

The ultrastructure of transverse sections of root tips ofT. patulawith and without AMF inoculation and Cu content determined by energy spectrum analysis.
Crystalline salts of metal phthalocyanine radical anions [M(Pc˙3−)]˙− (M = CuII, PbII, VIVO, SnIVCl2) with cryptand(Na+) cations: structure, optical and magnetic properties
Authors: Konarev Dmitri V. , Faraonov Maxim A. , Kuzmin Alexey V. , Khasanov Salavat S. , Nakano Yoshiaki , Norko Semen I. , Batov Mikhail S. , Otsuka Akihiro , Yamochi Hideki , Saito Gunzi , Lyubovskaya Rimma N.
Published: June 2017

Radical anion salts of metal phthalocyanines (M = CuII, PbII, VIVO and SnIVCl2) with the {cryptand(Na+)} cations have been obtained and studied.
Covalent immobilization of dysprosium-based metal–organic chains on silicon-based polymer brush surfaces
Authors: Ruiz-Muelle Ana Belén , Rodríguez-Diéguez Antonio , Contreras-Cáceres Rafael , Fernández Ignacio
Published: June 2017

We report on a process for immobilizing metal–organic chains constructed of dysprosium and sodium ions based on 5-aminopyridine-2-carboxylic acid, onto silicon-based surfaces coated with poly(acrylic acid) (PAA) polymer brushes.
Investigation on the effect of an anion layer on photocatalytic activity: carbonate vs. oxalate
Authors: Hao Weiyi , Teng Fei , Gu Wenhao , Liu Zailun , Zhang An , Liu Zhe
Published: June 2017

The separate [Bi2O2]2+ and CO32− layers can greatly improve the charge separation efficiency.
Metal-free synthesis of isatin oximes via radical coupling reactions of oxindoles with t-BuONO in water
Authors: Wei Wen-Ting , Zhu Wen-Ming , Ying Wei-Wei , Wu Yi , Huang Yi-Ling , Liang Hongze
Published: June 2017

A metal-free method for the synthesis of isatin oximes was developed through the radical coupling reactions of oxindoles with t-BuONO.
Long-subchain Janus-dendritic copolymers from locally confined click reaction and generation-dependent micro-phase separation
Authors: Li Peng-Yun , He Chen , Li Jia-Min , Li Lian-Wei , Ye Xiao-Dong , He Wei-Dong
Published: June 2017

Long-subchain Janus-dendritic copolymers composed of PSt and PtBA half-dendrons, up to the third generation, were prepared under alternating chemical and local confinement. All the Janus-dendritic copolymers exhibited generation-dependent microphase separation.
Isolation of label-free and viable circulating tumour cells (CTCs) from blood samples of cancer patients through a two-step process: negative selection-type immunomagnetic beads and spheroid cell culture-based cell isolation
Authors: Liao Chia-Jung , Hsieh Chia-Hsun , Wang Hung-Ming , Chou Wen-Pin , Chiu Tzu-Keng , Chang Jyun-Huan , Chao A.-Ching , Wu Min-Hsien
Published: June 2017

A two-step CTCs purification method to isolate viable, label-free, all possible, and purity improved CTCs.
Sign Language Echolalia in Deaf Children With Autism Spectrum Disorder
Authors: Shield Aaron , Cooley Frances , Meier Richard P.
Published: June 2017

Purpose

We present the first study of echolalia in deaf, signing children with autism spectrum disorder (ASD). We investigate the nature and prevalence of sign echolalia in native-signing children with ASD, the relationship between sign echolalia and receptive language, and potential modality differences between sign and speech.

Method

Seventeen deaf children with ASD and 18 typically developing (TD) deaf children were video-recorded in a series of tasks. Data were coded for type of signs produced (spontaneous, elicited, echo, or nonecho repetition). Echoes were coded as pure or partial, and timing and reduplication of echoes were coded.

Results

Seven of the 17 deaf children with ASD produced signed echoes, but none of the TD deaf children did. The echoic children had significantly lower receptive language scores than did both the nonechoic children with ASD and the TD children. Modality differences also were found in terms of the directionality, timing, and reduplication of echoes.

Conclusions

Deaf children with ASD sometimes echo signs, just as hearing children with ASD sometimes echo words, and TD deaf children and those with ASD do so at similar stages of linguistic development, when comprehension is relatively low. The sign language modality might provide a powerful new framework for analyzing the purpose and function of echolalia in deaf children with ASD.
Large π-Extension of Carbon Nanorings by Incorporating Hexa-peri-hexabenzocoronenes
Authors: Lu Dapeng , Cui Shengsheng , Du Pingwu
Published: June 2017

Recently, we reported the synthesis of two novel large π-extended carbon nanorings by incorporating hexa-peri-hexabenzocoronenes: cyclo[12]-paraphenylene[2]-2,11-hexa-peri-hexabenzocoronene ([12,2]CPHBC) and the [4]cyclo-2,11-para-hexa-peri-hexabenzocoronene ([4]CHBC). The successful synthesis was achieved by the rationally designed pathways via palladium-, nickel-, or platinum-mediated reactions and the final aromatization reaction. This Synpacts article highlights the synthetic methods to achieve these carbon nanorings with large conjugated systems. We also summarize the representative characterization evidences and interesting photophysical properties of these carbon nanoring structures. Furthermore, the selective supramolecular host–guest interaction between [4]CHBC and C70 is briefly discussed. The new π-extended carbon nanorings can be considered as examples of longitudinal extension of the cycloparaphenylene scaffold, forming large conjugated CNT segments.

1 Introduction

2 Large π-Extended Carbon Nanorings by Incorporating Hexa-peri-hexabenzocoronenes

3 Conclusions
Selective Zincation of 1,2-Dicyanobenzene and Related Benzonitriles in Continuous Flow Using In Situ Trapping Metalations
Authors: Ketels Marthe , Ziegler Dorothée , Knochel Paul
Published: June 2017

A mild and general metalation procedure for the functionalization of 1,2-dicyanobenzene and related polyfunctionalized benzonitriles using a commercially available continuous flow setup is reported. The addition of TMPLi (TMP = 2,2,6,6-tetramethylpiperidyl) to a mixture of an aromatic substrate with a metallic salt such as ZnCl2 under appropriate conditions (0 °C, 20 s) leads to fast in situ lithiation of the arene followed by transmetalation with ZnCl2 to afford the corresponding functionalized arylzinc compound that were trapped with various electrophiles in high yields. The reaction scope of these in situ trapping metalations in flow is broader and needs less equivalents of the base and the metal salt than the corresponding batch procedure.
Ventilator-Associated Pneumonia: The Role of Emerging Diagnostic Technologies
Authors: Burnham Carey-Ann , Kollef Marin
Published: June 2017

Antibiotic resistance has emerged as a key determinant of outcome in patients with serious infections along with the virulence of the underlying pathogen. Within the intensive care unit (ICU) setting, ventilator-associated pneumonia (VAP) is a common nosocomial infection that is frequently caused by multidrug-resistant bacteria. Antimicrobial resistance is a growing challenge in the care of critically ill patients. Escalating rates of antibiotic resistance add substantially to the morbidity, mortality, and cost related to infection in the ICU. Both gram-positive organisms, such as methicillin-resistant Staphylococcus aureus and vancomycin-intermediate S. aureus, and gram-negative bacteria, including Pseudomonas aeruginosa, Acinetobacter species, carbapenem-resistant Enterobacteriaceae, such as the Klebsiella pneumoniae carbapenemase–producing bacteria, and extended spectrum β-lactamase organisms, have contributed to the escalating rates of resistance seen in VAP and other nosocomial infections. The rising rates of antimicrobial resistance have led to the routine empiric administration of broad-spectrum antibiotics even when bacterial infection is not documented. Moreover, there are several new broader-spectrum antibiotics that have recently become available and others scheduled for approval in the near future. The challenge to ICU clinicians is how to most effectively utilize these agents to maximize patient benefits while minimizing further emergence of resistance. Use of rapid diagnostics may hold the key for achieving this important balance. There is an urgent need for integrating the administration of new and existing antibiotics with the emerging rapid diagnostic technologies in a way that is both cost-effective and sustainable for the long run.
Infections Due to Acinetobacter baumannii in the ICU: Treatment Options
Authors: Zhanel George , Clark Nina , Lynch Joseph
Published: June 2017

Bacteria within the genus Acinetobacter (principally A. baumannii-calcoaceticus complex [ABC]) are gram-negative coccobacilli that may cause nosocomial infections in critically ill or debilitated patients (particularly ventilator-associated pneumonia and infections of the bloodstream, urinary tract, and wounds). Treatment of Acinetobacter infections is difficult, as Acinetobacter spp. are intrinsically resistant to multiple antimicrobial agents, and have a remarkable ability to acquire new resistance determinants via mechanisms that include plasmids, transposons, integrons, and resistance islands. Since the 1990s, global resistance to antimicrobials has escalated dramatically among ABC. Global spread of multidrug-resistant (MDR)-A. baumannii strains reflects dissemination of a few clones between hospitals, geographic regions, and continents; excessive use of antibiotics amplifies this spread. Many isolates are resistant to all antimicrobials except colistin (polymyxin E) and tigecycline, and some infections are untreatable with existing antimicrobial agents. Antimicrobial resistance poses a serious threat to treat or prevent infections due to ABC. Strategies to curtail environmental colonization with MDR-ABD will require aggressive infection control efforts and cohorting of infected patients. Thoughtful antibiotic strategies are essential to limit the spread of MDR-ABC. Optimal therapy will likely require combination antimicrobial therapy of existing antibiotics as well as development of novel antibiotic classes.
Should We Treat Ventilator-Associated Tracheobronchitis with Antibiotics?
Authors: Coakley John , Nseir Saad , Martin-Loeches Ignacio
Published: June 2017

Patients admitted to intensive care units (ICUs) often require lung organ support. The use of mechanical ventilation, while lifesaving can be associated with subsequent complications. The most common complication in patients under mechanical ventilation is the development of ventilator-associated lower respiratory tract infections (VA-LRTIs). Before the development of VA-LRTI, there is a continuum process that ranges from airway colonization to ventilator-associated pneumonia (VAP). There is an intermediate process called ventilator-associated tracheobronchitis (VAT). Contemporary treatment of VA-LRTI emphasizes the importance of prompt broad-spectrum antimicrobial therapy. Previous studies reported prolonged duration of mechanical ventilation and ICU stay in patients with VAT. This negative impact on outcome is related to increased inflammation of the lower respiratory tract, sputum production, and higher rates of VAP. Extubation failure and difficult weaning have been reported to be associated with increased sputum volume in mechanically ventilated patients. Antibiotic treatment for VAT patients is still a matter for debate. Observational studies suggested a beneficial effect of antimicrobial treatment in VAT patients, including a reduced duration of mechanical ventilation and lower rates of subsequent VAP. Previous studies demonstrated beneficial effects of systemic and aerosolized antibiotics in preventing VAP in critically ill patients. However, antibiotic treatment is a recognized risk factor for the emergence of multidrug-resistant bacteria. Infections related to these bacteria are associated with increased morbidity, mortality, and cost. Therefore, a large well-designed study is warranted to determine whether patients with VAT should receive antimicrobials. Furthermore, a short course of antimicrobials could be sufficient in these patients.
Biology of T Helper Cells and Their Role in Neonatal Infection
Authors: Abdulmageed Mohammed , Omar Said , Madhukar B.
Published: June 2017

T lymphocytes play a central role in the adaptive immune system of the body to provide protection and surveillance against infections. Precursors of T cells begin their journey in the bone marrow and reach the thymus where they mature into naive T cells through a series of transitionary stages and interaction with thymic epithelial cells in various regions of the thymus to emerge as single-positive CD4+ or CD8+ T lymphocytes. The CD4+ naive T cells leave thymus and migrate to the peripheral lymphatic tissue for further differentiation into various subsets as a consequence of interaction with cytokines and altered gene regulation by specific transcription factors. This review summarized the intrathymic T-cell biology and various subsets of T cells, their characteristic cytokine production, and their role in neonatal infections.
The Stroop-Interference-NoGo-Test (STING): A Fast Screening Tool for the Global Assessment of Neuropsychological Impairments
Authors: Fehlmann Bernhard , Jokeit Hennric
Published: June 2017

Background With the Stroop-Interference-NoGo-Test (STING), we introduce an efficient and sensitive screening tool for the assessment of mild to moderate cognitive impairment. Its development was motivated by the ongoing economization of diagnostics and therapy in clinics as well as by the increased recognition of the effects of cognitive impairments on quality of life and professional reintegration. Established screenings such as the MoCA, MMSE and CAMCOG are either more time-consuming or lack sensitivity with regard to mild to moderate impairments in relevant domains.

Methods STING is based on the idea of an omnibus test. It integrates attentional, lexical-semantic, speed- and inhibitory components. In this way, a basic sensorimotor component is separated from a higher-order cognitive/executive component, which allows for differentiation between cognitive and generalised or merely sensorimotor impairments. The norms are based on data from 907 participants (386 M, 521 F). Its discriminative power was investigated in 64 patients (32 M, 32 F) with heterogeneous, but predominantly mild to moderate neuropsychological impairments.

Results The split-half reliability is essentially r=0.82–0.95. For the parallel-test reliability, the index is r=0.82–0.91, whereas the test-retest stability is estimated somewhat lower (r=0.48–0.81). Practice effects are moderate (7–12%). STING is correlated with many familiar tests, but sets itself apart from mere intelligence testing. Within the age category of 12–34 years, the number of correct items in the more complex second half of the test was predictive for clinical caseness, with a sensitivity of 83% and a specificity of 47%. Between the ages of 35 and 64, the classification was improved by the combination with the ratio of both halves, which represents set-shifting costs. Here the sensitivity of 71% goes hand in hand with a specificity of 70%.

Discussion STING provides a measure that can be considered sufficiently sensitive for use in the global assessment of cognitive impairment. A positive result does not replace a neuropsychological assessment, but indicates the need for one. The test offers an opportunity to neurologists, psychologists and psychiatrists to objectify mild to moderate, transient, or chronic functional impairments and to evaluate their course over time.
Mikroschulung „Mikrolagerung“
Authors: Jurkowitsch Romana Eva
Published: June 2017

Patienten- und Angehörigenedukation Der Dekubitus, das sogenannte
Druckgeschwür oder auch Wundliegen, ist in der Versorgung von Erwachsenen und
Kindern mit Bewegungseinschränkungen ein großes Problem. Offene chronische
Wunden, ausgelöst durch zu langen Druck, Reibung und Scherkräfte, sind
schmerzhaft und meist sehr langwierig in ihrer Behandlung. Dabei sind
vorbeugende Maßnahmen und deren Durchführung zur Vermeidung von Dekubitus leicht
zu erlernen.
Durch die Brille der Eltern geschaut
Authors: Aussem Daria
Published: June 2017

Familienintegration und elternbezogene Verständnisförderung für
Stationsteams Angst, Konflikte, Freude, Sorge, Erschöpfung, Traurigkeit,
Selbstzweifel, Erleichterung – eine Vielfalt menschlicher Themen prägt das Leben
einer Station mit. Eltern und Familien brauchen in Zeiten größter Sorge
Unterstützung – ebenso wie Mitarbeiter auf den Intensivstationen. Diese erhalten
sie in den Kliniken beispielsweise durch Psychologen, Sozialpädagogen oder durch
hierfür weitergebildete Pflegekräfte. Neben dem Auftrag zur Stabilisierung der
Eltern liegt ein Fokus auf der Kommunikation und Interaktion. Unterschiedliche
Welten treffen in der Klinik aufeinander. Psychosoziale Arbeit hat in diesem
Kontext viel mit Dolmetschen zu tun: Dolmetschen zwischen Eltern bzw. Familien
und Station. Doch wie kann das Miteinander auf Station und zwischen Eltern und
Station begleitet werden? – Ein Erfahrungsbericht.
Gelenke aus tribologischer Sicht
Authors: Dobler Tobias K. , Dobler Klaus
Published: June 2017

Welche Faktoren bestimmen die Reibung und somit auch den Verschleiß von Gelenken? Bedeutet höhere Reibung auch mehr Verschleiß beim
menschlichen Gelenk? Hat das Gelenkknacken etwas mit der Gasblase zu tun, die bei manchen Bewegungen im Gelenk entsteht? Tiefere
Einsicht ermöglicht hier die Tribologie, eine wissenschaftliche Fachrichtung, die sich mit Reibung, Schmierung und Verschleiß
beschäftigt und in der Industrie nicht mehr wegzudenken ist.
Enuresis und Inkontinenz
Authors: Peters Kristin
Published: June 2017

Miktionsstörungen sind die zweithäufigste chronische Erkrankung des Kindes. Zu unterscheiden sind 2 verschiedene Typen. Die Enuresis ist
durch ein nächtliches Überfluten des Bettes bei verminderter Erweckbarkeit gekennzeichnet und auf eine Reifungsverzögerung des Nervensystems
zurückzuführen. Die Inkontinenz tagsüber entspricht der Dranginkontinenz des Erwachsenen. Es besteht ein imperativer, häufiger Harndrang mit
einer geringen Miktionsmenge. Bewusste oder unbewusste Haltemanöver sollen den Toilettengang hinauszögern. Veränderte Druckverhältnisse im
Abdomen reizen die Blase und bedingen eine viel zu frühe Kontraktion.

Bei der Enuresis und der Inkontinenz liegen komplett unterschiedliche Entstehungsmechanismen vor. Daher ist deren Behandlung individuell je
nach entsprechender Form durchzuführen.
Dringende Hausbesuche in Altenheimen – ein Status Quo aus hausärztlicher Sicht
Authors: Bleckwenn Markus , Ashrafnia David , Schnakenberg Rieke , Weckbecker Klaus
Published: June 2017

Ziel der Studie Aufgrund des demografischen Wandels nehmen v. a. Hausbesuche in Altenpflegeeinrichtungen zu. Eine besondere Herausforderung an die Logistik der Hausarztpraxen stellen dabei dringende Hausbesuche dar. Bisher gibt es keine Handlungsempfehlungen für die Durchführung von dringenden Hausbesuchen. Daher wurde in dieser Studie untersucht, wie Hausarztpraxen mit Anfragen zu dringenden Heimbesuchen umgehen und welche Verbesserungsmöglichkeiten sich dabei für die ärztliche Notfallversorgung zeigen.

Methodik Es wurden insgesamt 15 Lehrärzte des Instituts für Hausarztmedizin der Universität Bonn mittels leitfadengestützten Interviews zum Thema befragt. Wir werteten die Interviews mit der qualitativen Inhaltsanalyse nach Mayring aus.

Ergebnisse Dringende Hausbesuche werden per Telefon oder per Fax angefordert. Die Hausbesuche werden in der Regel nach der Sprechstunde in der Mittagspause von den Ärzten durchgeführt. Eine Weiterleitung an den Rettungsdienst schildern die Hausärzte als absolute Ausnahme. Angekommen im Heim entstehen Wartezeiten, bis die verantwortliche Pflegekraft Zeit für den gemeinsamen Notfallbesuch hat. Zudem werden deutliche Unterschiede in der Qualifikation der Pflegekräfte und im Umgang mit Notfallsituationen angegeben. Verbesserungsmöglichkeiten sahen die Ärzte daher in der Weiterqualifizierung der Pflegekräfte, in präventiven Hausbesuchen und bei der Einschätzung der Dringlichkeit von Heimbesuchen.

Schlussfolgerung Um die Notfallversorgung in Altenheimen zu verbessern, sollten die von den Hausärzten vorgebrachten Verbesserungsvorschläge in kontrollierten Studien überprüft werden. Zudem könnten durch eine gemeinsame Schulung in der geriatrischen Notfallversorgung die Zusammenarbeit zwischen Hausarztpraxen und Altenpflegeeinrichtungen verstärkt werden.
“Did he smile his work to see?”—Gothicism, Alfred Hitchcock’s Psycho and the art of taxidermy
Authors: Mondal Subarna
Published: June 2017

This article attempts to read Alfred Hitchcock’s Psycho (1960) as a film that belongs to the genre of the corporeal Gothic. It attempts to study the fluidity of human anatomy, as shown in Psycho, through the lens of taxidermy. In Psycho, Norman Bates practises taxidermy to “fill” his “empty” time. But taxidermy is not used in the film merely as a marginal art practised by a marginalized character. It is a major motif that contributes significantly in adding to the Gothic atmosphere of the film. Highlighting the materiality of the human body through “grotesque preservation” and thereby creating a discourse on the preservation/destruction duality, that is central to taxidermy, is the point through which the paper seeks entry into the zone of the Gothic and into the world of Psycho. The decaying body of Mrs Bates, the deranged body of Norman Bates, and the tortured body of Marion Crane are studied as “taxidermic recreations” that not only reflect a taxidermist’s urge to construct compliant bodies but become sites of the creator’s and the viewer’s desire, much in the vein of a Gothic creation. The paper thus tries to understand whether the art of taxidermy, in general, and, its use in Psycho in particular, contributes to the genre of the Gothic. This article is published as part of a collection on Gothic and horror.
Computational methodology for solubility prediction: Application to the sparingly soluble solutes
Authors: Li Lunna , Totton Tim , Frenkel Daan
Published: June 2017

The solubility of a crystalline substance in the solution can be estimated from its absolute solid free energy and excess solvation free energy. Here, we present a numerical method, which enables convenient solubility estimation of general molecular crystals at arbitrary thermodynamic conditions where solid and solution can coexist. The methodology is based on standard alchemical free energy methods, such as thermodynamic integration and free energy perturbation, and consists of two parts: (1) systematic extension of the Einstein crystal method to calculate the absolute solid free energies of molecular crystals at arbitrary temperatures and pressures and (2) a flexible cavity method that can yield accurate estimates of the excess solvation free energies. As an illustration, via classical Molecular Dynamic simulations, we show that our approach can predict the solubility of OPLS-AA-based (Optimized Potentials for Liquid Simulations All Atomic) naphthalene in SPC (Simple Point Charge) water in good agreement with experimental data at various temperatures and pressures. Because the procedure is simple and general and only makes use of readily available open-source software, the methodology should provide a powerful tool for universal solubility prediction.
Optical control of capacitance in a metal-insulator-semiconductor diode with embedded metal nanoparticles
Authors: Mikhelashvili V. , Ankonina G. , Kauffmann Y. , Atiya G. , Kaplan W. D. , Padmanabhan R. , Eisenstein G.
Published: June 2017

This paper describes a metal-insulator-semiconductor (MIS) capacitor with flat capacitance voltage characteristics and a small quadratic voltage capacitance coefficient. The device characteristics resemble a metal-insulator-metal diode except that here the capacitance depends on illumination and exhibits a strong frequency dispersion. The device incorporates Fe nanoparticles (NPs), mixed with SrF2, which are embedded in an insulator stack of SiO2 and HfO2. Positively charged Fe ions induce dipole type traps with an electronic polarization that is enhanced by photogenerated carriers injected from the substrate and/or by inter nanoparticle exchange of carriers. The obtained characteristics are compared with those of five other MIS structures: two based on Fe NPs, one with and the other without SrF2 sublayers. Additionally, devices contain Co NPs embedded in SrF2 sublayers, and finally, two structures have no NPs, with one based on a stack of SiO2 and HfO2 and the other which also includes SrF2. Only structures containing Fe NPs, which are incorporated into SrF2, yield a voltage independent capacitance, the level of which can be changed by illumination. These properties are essential in radio frequency/analog mixed signal applications.
DNA elasticity from coarse-grained simulations: The effect of groove asymmetry
Authors: Skoruppa Enrico , Laleman Michiel , Nomidis Stefanos K. , Carlon Enrico
Published: June 2017

It is well established that many physical properties of DNA at sufficiently long length scales can be understood by means of simple polymer models. One of the most widely used elasticity models for DNA is the twistable worm-like chain (TWLC), which describes the double helix as a continuous elastic rod with bending and torsional stiffness. An extension of the TWLC, which has recently received some attention, is the model by Marko and Siggia, who introduced an additional twist-bend coupling, expected to arise from the groove asymmetry. By performing computer simulations of two available versions of oxDNA, a coarse-grained model of nucleic acids, we investigate the microscopic origin of twist-bend coupling. We show that this interaction is negligible in the oxDNA version with symmetric grooves, while it appears in the oxDNA version with asymmetric grooves. Our analysis is based on the calculation of the covariance matrix of equilibrium deformations, from which the stiffness parameters are obtained. The estimated twist-bend coupling coefficient from oxDNA simulations is G=30±1 nm. The groove asymmetry induces a novel twist length scale and an associated renormalized twist stiffness κt≈80 nm, which is different from the intrinsic torsional stiffness C≈110 nm. This naturally explains the large variations on experimental estimates of the intrinsic stiffness performed in the past.
Effect of viscosity on droplet-droplet collisional interaction
Authors: Finotello Giulia , Padding Johan T. , Deen Niels G. , Jongsma Alfred , Innings Fredrik , Kuipers J. A. M.
Published: June 2017

A complete knowledge of the effect of droplet viscosity on droplet-droplet collision outcomes is essential for industrial processes such as spray drying. When droplets with dispersed solids are dried, the apparent viscosity of the dispersed phase increases by many orders of magnitude, which drastically changes the outcome of a droplet-droplet collision. However, the effect of viscosity on the droplet collision regime boundaries demarcating coalescence and reflexive and stretching separation is still not entirely understood and a general model for collision outcome boundaries is not available. In this work, the effect of viscosity on the droplet-droplet collision outcome is studied using direct numerical simulations employing the volume of fluid method. The role of viscous energy dissipation is analysed in collisions of droplets with different sizes and different physical properties. From the simulations results, a general phenomenological model depending on the capillary number (Ca, accounting for viscosity), the impact parameter (B), the Weber number (We), and the size ratio (Δ) is proposed.
Photoelectron spectroscopy of the thiazate (NSO−) and thionitrite (SNO−) isomer anions
Authors: Lehman Julia H. , Lineberger W. Carl
Published: June 2017

Anion photoelectron spectra of the thiazate (NSO−) and thionitrite (SNO−) isomers are reported. The NSO− photoelectron spectrum showed several well-resolved vibronic transitions from the anion to the NSO radical neutral. The electron affinity of NSO was determined to be 3.113(1) eV. The fundamental vibrational frequencies of NSO were measured and unambiguously assigned to be 1202(6) cm−1 (ν1, asymmetric stretch), 1010(10) cm−1 (ν2, symmetric stretch), and 300(7) cm−1 (ν3, bend). From the presence of vibrational hot band transitions, the fundamental vibrational frequencies of the NSO− anion were also measured: 1280(30) cm−1 (ν1, asymmetric stretch), 990(20) cm−1 (ν2, symmetric stretch), and 480(10) cm−1 (ν3, bend). Combined with the previously measured ΔacidH298 Ko(HNSO), D0(H–NSO) was found to be 102(5) kcal/mol. Unlike the results from NSO−, the SNO− photoelectron spectrum was broad with little structure, indicative of a large geometry change between the anion and neutral radical. In addition to the spectrally congested spectrum, there was evidence of a competition between photodetachment from SNO− and SNO− photodissociation to form S− + NO. Quantum chemical calculations were used to aid in the interpretation of the experimental data and agree well with the observed photoelectron spectra, particularly for the NSO− isomer.
Transient Raman spectra, structure, and thermochemistry of the thiocyanate dimer radical anion in water
Authors: Janik Ireneusz , Carmichael Ian , Tripathi G. N. R.
Published: June 2017

Time-resolved resonance-enhanced Stokes and anti-Stokes Raman spectra of the thiocyanate dimer radical anion, (SCN)2•−, prepared by pulse radiolysis in water, have been obtained and interpreted in conjunction with theoretical calculations to provide detailed information on the molecular geometry and bond properties of the species. The structural properties of the radical are used to develop a molecular perspective on its thermochemistry in an aqueous solution. Twenty-nine Stokes Raman bands of the radical observed in the 120-4200 cm−1 region are assigned in terms of the strongly enhanced 220 cm−1 fundamental, weakly enhanced 721 cm−1, and moderately enhanced 2073 cm−1 fundamentals, their overtones, and combinations. Calculations by range-separated hybrid density functionals (ωB97x and LC-ωPBE) support the spectroscopic assignments of the 220 cm−1 vibration to a predominantly SS stretching mode and the features at 721 cm−1 and 2073 cm−1 to CS and CN symmetric stretching modes, respectively. The corresponding bond lengths are 2.705 (±0.036) Å, 1.663 (±0.001) Å, and 1.158 (±0.002) Å. A first order anharmonicity of 1 cm−1 determined for the SS stretching mode suggests a convergence of vibrational states at an energy of ∼1.5 eV, using the Birge-Sponer extrapolation. This value, estimated for the radical confined in solvent cage, compares well with the calculated gas-phase energy of 1.26 ± 0.04 eV required for the radical to dissociate into SCN• and SCN− fragments. The enthalpy of dissociation drops to 0.60 ± 0.03 eV in water when solvent dielectric effects on the radical and its dissociation products upon S–S bond scission are incorporated in the calculations. No frequency shift or spectral broadening was observed between light and heavy water solvents, indicating that the motion of solvent molecules in the hydration shell has no perceptible effect on the intramolecular dynamics of the radical. The Stokes and anti-Stokes Raman frequencies were found to be identical within the experimental uncertainty, suggesting that the frequency difference between the thermally relaxed and spontaneously created vibrational states of (SCN)2•− in water is too small to be observable.
Thermodynamic electrophilicity
Authors: Miranda-Quintana Ramón Alain
Published: June 2017

We revisit the electrophilicity index proposed by Parr et al., with special emphasis on the working equations used to calculate this descriptor. We show that the standard way to obtain this reactivity index (using the conceptual density functional theory formalism) leads to several issues. In this contribution, we propose to overcome these difficulties by making use of the finite temperature grand-canonical formalism. In this way, we not only bypass the characteristic inconsistencies of the zero temperature formulation but we are able to obtain a simple exact working equation for the electrophilicity in terms of electronic structure magnitudes.
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism
Authors: Dutta Achintya Kumar , Neese Frank , Izsák Róbert
Published: June 2017

A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed. It relies on a matrix inversion technique to calculate the excited state left eigenvectors and requires no additional cost over that of the excitation energy calculation. The new approximation gives almost identical UV-Vis spectra to that obtained using the standard equation of motion coupled cluster method with single and double excitations for molecules in a standard test set.
First-principles equation-of-state table of beryllium based on density-functional theory calculations
Authors: Ding Y. H. , Hu S. X.
Published: June 2017

Beryllium has been considered a superior ablator material for inertial confinement fusion (ICF) target designs. An accurate equation-of-state (EOS) of beryllium under extreme conditions is essential for reliable ICF designs. Based on density-functional theory (DFT) calculations, we have established a wide-range beryllium EOS table of density ρ = 0.001 to 500 g/cm3 and temperature T = 2000 to 108 K. Our first-principle equation-of-state (FPEOS) table is in better agreement with the widely used SESAME EOS table (SESAME 2023) than the average-atom INFERNO and Purgatorio models. For the principal Hugoniot, our FPEOS prediction shows ∼10% stiffer than the last two models in the maximum compression. Although the existing experimental data (only up to 17 Mbar) cannot distinguish these EOS models, we anticipate that high-pressure experiments at the maximum compression region should differentiate our FPEOS from INFERNO and Purgatorio models. Comparisons between FPEOS and SESAME EOS for off-Hugoniot conditions show that the differences in the pressure and internal energy are within ∼20%. By implementing the FPEOS table into the 1-D radiation–hydrodynamic code LILAC, we studied the EOS effects on beryllium-shell–target implosions. The FPEOS simulation predicts higher neutron yield (∼15%) compared to the simulation using the SESAME 2023 EOS table.
Numerical analysis of ion temperature effects to the plasma wall transition using a one-dimensional two-fluid model. I. Finite Debye to ionization length ratio
Authors: Gyergyek T. , Kovačič J.
Published: June 2017

A one-dimensional, two-fluid, steady state model is used for the analysis of ion temperature effects to the plasma-wall transition. In this paper, the model is solved for a finite ratio ε between the Debye and the ionization length, while in Part II [T. Gyergyek and J. Kovačič, Phys Plasmas 24, 063506 (2017)], the solutions for ε=0 are presented. Ion temperature is treated as a given, independent parameter and it is included in the model as a boundary condition. It is shown that when the ion temperature larger than zero is selected, the ion flow velocity and the electric field at the boundary must be consistent with the selected ion temperature. A numerical procedure, how to determine such “consistent boundary conditions,” is proposed, and a simple relation between the ion temperature and ion velocity at the boundary of the system is found. The effects of the ion temperature to the pre-sheath length, potential, ion temperature, and ion density drops in the pre-sheath and in the sheath are investigated. It is concluded that larger ion temperature results in a better shielding of the plasma from the wall. An attempt is made to include the ion heat flux qi into the model in its simplest form qi=−K′dTidx, where K′ is a constant heat conduction coefficient. It is shown that inclusion of such a term into the energy transfer equation introduces an additional ion heating mechanism into the system and the ion flow then becomes isothermal instead of adiabatic even in the sheath.
Numerical analysis of ion temperature effects to the plasma wall transition using a one-dimensional two-fluid model. II. Asymptotic two-scale limit
Authors: Gyergyek T. , Kovačič J.
Published: June 2017

A one-dimensional, steady state, two fluid model, presented in Part I [T. Gyergyek and J. Kovačič, Phys. Plasmas 24, 063505 (2017)] is extended to the asymptotic two-scale limit. Separate solutions in the pre-sheath and in the sheath region are presented. Ion temperature is treated as an independent parameter, which is included in the model as a boundary condition. For the pre-sheath solutions, it is shown that when the ion temperature is increased, the ion flow velocity at the boundary of the system must also be increased. A simple relationship between ion temperature and ion flow velocity at the boundary is found. This relationship is the same as the corresponding relationship found in Part I. If ion temperature is increased, both the potential drop and the density drop in the pre-sheath decrease. The same is true for the pre-sheath length. As for the solutions in the sheath scale, it is shown that the ion velocity, electron velocity, and electric field at the sheath edge must all be above a certain minimum value in order to obtain physically acceptable monotonic solutions. It is proposed to select the ion velocity at the sheath edge equal to the ion sound velocity. If, at the same time, the zero electron flow velocity at the sheath edge is selected, the electric field at the sheath edge must be larger than roughly 3 × 10−6, in order to obtain monotonic solutions of the model. The selection of the electron velocity at the sheath edge is elaborated extensively. It is concluded that increased ion temperature improves the shielding of the plasma from the electrode.
Information-based measures for logical stochastic resonance in a synthetic gene network under Lévy flight superdiffusion
Authors: Wu Juan , Xu Yong , Wang Haiyan , Kurths Jürgen
Published: June 2017

We investigate the logical information transmission of a synthetic gene network under Lévy flight superdiffusion by an information-based methodology. We first present the stochastic synthetic gene network model driven by a square wave signal under Lévy noise caused by Lévy flight superdiffusion. Then, to quantify the potential of logical information transmission and logical stochastic resonance, we theoretically obtain an information-based methodology of the symbol error rate, the noise entropy, and the mutual information of the logical information transmission. Consequently, based on the complementary “on” and “off” states shown in the logical information transmission for the repressive proteins, we numerically calculate the symbol error rate for logic gates, which demonstrate that the synthetic gene network under Lévy noise can achieve some logic gates as well as logical stochastic resonance. Furthermore, we calculate the noise entropy and the mutual information between the square wave signal and the logical information transmission, which reveal and quantify the potential of logical information transmission and logical stochastic resonance. In addition, we analyze the synchronization degree of the mutual information for the accomplished logical stochastic resonance of two repressive proteins of the synthetic gene network by synchronization variances, which shows that those mutual information changes almost synchronously.
Probing the hotspot interaction length in NbN nanowire superconducting single photon detectors
Authors: Renema J. J. , Gaudio R. , Wang Q. , Gaggero A. , Mattioli F. , Leoni R. , van Exter M. P. , Fiore A. , de Dood M. J. A.
Published: June 2017

We measure the maximal distance at which two absorbed photons can jointly trigger a detection event in NbN nanowire superconducting single photon detector microbridges by comparing the one-photon and two-photon efficiencies of bridges of different overall lengths, from 0 to 400 nm. We find a length of 23 ± 2 nm. This value is in good agreement with the size of the quasiparticle cloud at the time of the detection event.
Optical properties of bimodally distributed InAs quantum dots grown on digital AlAs0.56Sb0.44 matrix for use in intermediate band solar cells
Authors: Debnath Mukul C. , Liang Baolai , Laghumavarapu Ramesh B. , Wang Guodong , Das Aparna , Juang Bor-Chau , Huffaker Diana L.
Published: June 2017

High-quality InAs quantum dots (QDs) with nominal thicknesses of 5.0–8.0 monolayers were grown on a digital AlAs0.56Sb0.44 matrix lattice-matched to the InP(001) substrate. All QDs showed bimodal size distribution, and their optical properties were investigated by photoluminescence (PL) and time-resolved PL measurements. Power dependent PL exhibited a linear relationship between the peak energy and the cube root of the excitation power for both the small QD family (SQDF) and the large QD family (LQDF), which is attributed to the type-II transition. The PL intensity, peak energy, and carrier lifetime of SQDF and LQDF showed very sensitive at high temperature. Above 125 K, the PL intensity ratio increased continuously between LQDF and SQDF, the peak energy shifted anomalously in SQDF, and the longer carrier radiative lifetime (≥3.0 ns at 77 K) reduced rapidly in SQDF and slowly in LQDF. These results are ascribed to thermally activated carrier escape from SQDF into the wetting layer, which then relaxed into LQDF with low-localized energy states.
Tuning the magnetic and transport properties of La0.8Ca0.2MnO3 films by Ba0.8Sr0.2TiO3 intercalated layers grown with polymer-assisted deposition
Authors: Pan S. Y. , Shi L. , Zhao J. Y. , Xie C. Z. , Zhou S. M. , Li Y.
Published: June 2017

The La0.8Ca0.2MnO3/Ba0.8Sr0.2TiO3 (LCM/BST) bilayer films were epitaxially grown on SrTiO3 substrates with different orientations by the polymer-assisted deposition. The effects of annealing atmosphere and substrate orientation on the magnetic and transport properties of LCM/BST bilayer films have been investigated. A well crystallization quality of the films is confirmed by X-ray diffraction. Besides, the resistivity of the LCM/BST bilayer film shows high substrate-orientation dependent metal-insulator transition (MIT). However, with the decrease in temperature, in addition to the MIT at ∼220 K, an additional MIT emerges at a lower temperature and becomes robust, especially for the (111)-oriented LCM/BST bilayer film. Moreover, the additional MIT still exists when annealed in O2/air atmosphere but disappears in O2 atmosphere. Corroborated by the magnetic properties, it shows that the intercalated-layer technique of tuning the physical properties of transition-metal oxide films is achievable and more variable compared to the conventional way of chemical modification, which is beneficial to the development of multifunctional devices.