bluuebunny/crossref_metadata_2025 huggingface dataset:
Validation of the needs assessment for advanced lung cancer patients (NA‐ALCP)
Authors: Schofield Penelope , Gough Karla , Ugalde Anna , Dolling Lara , Aranda Sanchia , Sanson‐Fisher Rob
Published: January 2011

Objective: The Needs Assessment for Advanced Cancer Patients (NA‐ACP) is a 132‐item self‐report questionnaire designed to assess the seven needs domains of patients with advanced, incurable cancer. This study aimed to evaluate the short derivative form of that questionnaire with advanced lung cancer patients.

Methods: Item factor loadings, item test–retest data and response distributions were used to retain or reject items from the original NA‐ACP scale. This resulted in 38 items being maintained, preserving the original subscales. The response scale was simplified following feedback from patients. 108 people with advanced lung cancer completed the shortened NA‐ALCP along with measures of psychological distress (HADS, DT) and quality of life (EORTC QLQ‐C30).A‐prioripredictions were made for divergent and convergent validity.

Results: Internal consistency coefficients were satisfactory for six of seven subscales, range 0.71–0.95. Correlations between NA‐ALCP and HADS, DT and EORTC‐QLQ‐C30 provided support for 11 of the 22 divergent (r= 0.13–0.27) and convergent predictions (r= 0.45–0.71).

Conclusions: Subscales of the NA‐ALCP demonstrated internal reliability consistent with the original scale. Results provided supporting evidence for divergent and convergent validity. This study indicates that the NA‐ALCP is psychometrically robust, easily understood and one‐quarter the length of the original version. Copyright © 2011 John Wiley & Sons, Ltd.
Cognitive dysfunction and cancer: which consequences in terms of disease management?
Authors: Joly Florence , Rigal Olivier , Noal Sabine , Giffard Bénédicte
Published: January 2011

Objectives: The aim of this review is to stress the importance of cognitive dysfunction in cancer survivors, and to discuss the way of assessing and managing these troubles in clinical practice.

Method: Original studies and reviews reporting the effect of cancer and chemotherapy on cognition and published since January 2000 were selected from the Medline® database using ‘cognition’ or ‘cognitive function’ and ‘cancer’ as subject headings.

Results: Main reports concerned women with advanced breast cancer or children with hematological or brain cancers. Overall, chemotherapy was found to be associated with subtle and transient cognitive dysfunctions, which were detectable only with neuropsychological testing and affected most particularly memory, concentration and speed of information processing. Some factors associated with the patient, like depression, may favor cognitive impairment, while the role of others, like age or educational level, remains to be defined. Screening of patients at risk remains limited due to the lack of standardized neuropsychological tests in clinical oncology practice. Few studies have addressed the benefits of interventional strategies but methylphenidate, modafinil and erythropoietin, as well as rehabilitation in children, have shown encouraging results. Formal studies assessing the value of a multidisciplinary approach to detect and manage cognitive impairment must be recommended.

Conclusion: Cognitive dysfunction induced by cancer or the treatment represents a real challenge in clinical practice. Based on limited published data, few clinical recommendations can be made regarding prevention, evaluation and management of this trouble. Longitudinal studies must be conducted to evaluate its real impact on quality of life. Copyright © 2011 John Wiley & Sons, Ltd.
Identification of functional motions in the adenylate kinase (ADK) protein family by computational hybrid approaches
Authors: Armenta‐Medina Dagoberto , Pérez‐Rueda Ernesto , Segovia Lorenzo
Published: January 2011

Based on integrative computational hybrid approaches that combined statistical coupling analysis (SCA), molecular dynamics (MD), and normal mode analysis (NMA), evolutionarily coupled residues involved in functionally relevant motion in the adenylate kinase protein family were identified. The hybrids identified four top‐ranking site pairs that belong to a conserved hydrogen bond network that is involved in the enzyme's flexibility. A second group of top‐ranking site pairs was identified in critical regions for functional dynamics, such as those related to enzymatic turnover. The high consistency of the results obtained by SCA with NMA (SCA.NMA) and by SCA.MD hybrid analyses suggests that suitable replacement of the matrix of cross‐correlation analysis of atomic fluctuations (derived by using NMA) with those based on MD contributes to the identification of such sites by means of a fast computational calculation. The analysis presented here strongly supports the hypothesis that evolutionary forces, such as coevolution at the sequence level, have promoted functional dynamic properties of the adenylate kinase protein family. Finally, these hybrid approaches can be used to identify, at the residue level, protein motion coordination patterns not previously observed, such as in hinge regions. Proteins 2011. © 2011 Wiley‐Liss, Inc.
Electron ionization mass spectral studies of bridgehead‐substituted norbornan‐2‐ones: camphor derivatives
Authors: Teso Vilar Enrique , Fraile Amelia García , Cerero Santiago de la Moya , Martínez‐Ruiz Paloma , Jiménez Florencio Moreno
Published: January 2011

The electron ionization (EI) mass spectra of a series of bridgehead‐substituted 3,3‐dimethylnorbornan‐2‐ones, derived from natural (1R)‐(+)‐camphor, have been studied and their cleavage mechanisms rationalized on the basis of the substituent shifts as well as on the identification of relevant peaks through accurate mass measurements and collision‐induced dissociation (CID) tandem mass spectrometric experiments. The fragmentation patterns are very dependent on both the structural nature and the electronic properties of the bridgehead substituent. The driving force for the main fragmentation pathways are competitive cleavages of the C(1)–C(2) and C(2)–C(3) bonds directed by the bridgehead substituent and either the gem‐dimethyl or carbonyl groups. These cleavages lead to distonic ions in which the charge is preferentially located either at the C(1), C(2) or C(3) positions depending on the electronic character and structural nature of the bridgehead substituent. This charge distribution determines the subsequent rearrangements and fragmentations. Copyright © 2011 John Wiley & Sons, Ltd.
PHAs production by strains belonging to Massilia genus from starch
Authors: Cerrone Federico , Sánchez‐Peinado Maria del Mar , Rodríguez‐Díaz Marina , González‐López Jésus , Pozo Clementina
Published: January 2011

In this work, for the first time, the ability of non‐pathogenic bacterial members of the recently discovered genus Massilia to accumulate polyhydroxyalkanoates (PHAs) using glucose or starch as C and energy sources, has been reported. The highest PHAs yields were obtained when glucose was substituted by starch in the culture medium, being Massilia lutea the best producer (1.25 g/L). NMR analyses demonstrated that the PHAs obtained were PHB in spite of the C source used. These results become Massilia strains attractive candidates for use in the production of biopolymers from renewable carbon sources, but further research is needed to understand the processes involved in PHA synthesis and accumulation.
First word: the trouble with men
Authors: Kirby Roger
Published: January 2011

Men die on average five years earlier than women. While part of the explanation for this so‐called ‘gender gap’ is genetic, another element is undoubtedly related to lifestyle, which in turn stems from elements of patriarchy, which still retains an influence in our society. Historically, one of the components that made up the successful man – in addition to those virile attributes of strength, power, authority and decisiveness – was health. Until recently, femininity was associated with notions of fragility (‘frailty thy name is woman’; Hamlet), vulnerability, sensitivity and weakness, and therefore masculinity was associated with health. This provides the best explanation for the observation that men remain reluctant to seek health care and lack awareness of their health needs, since to seek advice and admit to such needs would undermine their very maleness. Copyright © 2011 Wiley Interface Ltd
Kidney stone disease
Authors: Younis Ayman , Radharikrishnan Suresh
Published: January 2011

Kidney stone disease (urolithiasis) affects 5–10 per cent of the population and is one of the most common causes for attendance at accident and emergency departments with abdominal and loin pain. Loin pain is a well‐known presentation, but an understanding of the other important modes of presentation, such as sepsis, haematuria and renal failure, is essential for both GPs and hospital physicians. Copyright © 2011 Wiley Interface Ltd
Medical management of Peyronie's disease
Authors: Garaffa Giulio , Ralph David J.
Published: January 2011

Surgery is the gold‐standard treatment for stable Peyronie's disease, but medical treatment may play a role in the active phase to reduce pain and inflammation. Patients presenting during the acute phase of Peyronie's disease and with adequate erectile function are the ideal candidates for medical treatment – the authors look at the options available. Copyright © 2011 Wiley Interface Ltd
Statins: the key trials
Authors: Betteridge John
Published: January 2011

The second part of this article summarises the key trials that have provided the evidence base for the use of statins. Copyright © 2011 Wiley Interface Ltd
Chlamydia screening
Authors: Thomson‐Glover Rebecca , Mandal Debashis
Published: January 2011

Although more 20‐ to 24‐year‐old men than women are infected with chlamydia, fewer men are screened. Providing reassurance that both testing and treatment are painless and non‐invasive may encourage this high‐risk group to attend the surgery or clinic for testing. Copyright © 2011 Wiley Interface Ltd
On the capacity of cognitive broadcast channels with opportunistic scheduling
Authors: Li Dong
Published: January 2011

In this paper, we investigate the fundamental capacity limit of the cognitive broadcast channels with opportunistic scheduling, where cognitive users (CUs) can share the same spectrum with the primary user (PU) as long as the interference introduced to the PU is kept at an acceptable level. In this context, we analyze the capacity gains offered by this opportunistic spectrum sharing in Rayleigh fading environment. Specifically, we analyze the outage and effective capacity of the selected CU, and derive closed‐form expressions for these capacity metrics. We also obtain closed‐form expressions for the asymptotic performance as the bandwidth approaches infinity. Numerical results are provided to corroborate our theoretical analysis and quantify the effects of the system parameters. Copyright © 2011 John Wiley & Sons, Ltd.
Computational chemogenomics
Authors: Jacoby Edgar
Published: January 2011

Chemogenomics is a new interdisciplinary research field aiming at the genome‐wide systematic identification, expansion, analysis, and prediction of ligand–protein interactions using both in vitro and in silico approaches. Computational chemogenomics integrates the aspects of chemoinformatics and bioinformatics and aims to provide adequate molecular information systems for chemogenomics data and techniques for both ligand‐based and structure‐based data analysis and predictive modeling. The knowledge‐based exploration of the ligand‐target SAR matrix—the chemogenomics knowledge space—will help to discover and validate an increased number of small‐molecule compounds and postulated disease targets earlier and faster. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 57–67 DOI: 10.1002/wcms.11

This article is categorized under:

Structure and Mechanism > Molecular Structures

Computer and Information Science > Chemoinformatics
Discrete molecular dynamics
Authors: Proctor Elizabeth A. , Ding Feng , Dokholyan Nikolay V.
Published: January 2011

Discrete molecular dynamics (DMD) has emerged as a simplification of traditional molecular dynamics (MD). DMD employs discrete step function potentials in place of the continuous potential used in traditional MD. As a result, the simulation engine solves the ballistic equations of motion for only those particles participating in a collision, instead of solving Newton's equations of motion for every particle in the system. Because fewer calculations are performed per time step, the DMD technique allows for longer time and length scales to become accessible in the simulation of large biomolecules. The use of coarse‐grained models extends the computational advantage of this method. Although some accuracy is sacrificed to speed, because of the usefulness of DMD to the simulation of many particles at longer timescales, the technique has seen application to diverse molecular systems. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 80–92 DOI: 10.1002/wcms.4

This article is categorized under:

Structure and Mechanism > Molecular Structures

Structure and Mechanism > Computational Biochemistry and Biophysics

Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods
Über die Reaktion von Trimethylamin mit Antimon(V)‐chlorid
Authors: Keuger Franz‐Josef , Schmidt Armin
Published: January 2011

Inhaltsübersicht. Trimethylamin und Antimon(V)‐chlorid bilden keinen Dornor‐Acceptor Komplex. In Abhängigkeit vom Molverhältnis reagieren die Komponenten zu (CH3)3NCl+SbCl6– (I) bzw. zu (CH3)3NH+X– und (CH3)2N=CH3+X– (X– = SbCl6–, SbCI4–, Sb3CI143– und CI–). I kann in (CH3)3NH+SbCl6– und (CH3)2N=CH2+SbCl6– zerfallen.

The Reaction of Trimethylamine with Antimony (V) Chloride

Abstract. Trimethylamine and antimony(V) chloride forms no donor‐acceptor‐complex. In dependence of the molar ratio the compounds reacts to (CH3)3NCl+SbCl6– (I) resp. to (CH3)3NH+X– and (CH3)2N=CH3+X– (X– = SbCl6–, SbCI4–, Sb3CI143– and CI–). I can decompose into (CH3)3NH+SbCl6– and (CH3)2N=CH2+SbCl6–.
Die Schwingungsspektren des Chlortrimethylammonium‐chlorids und ‐hexachloroantimonats(V)
Authors: Kruger Franz‐Josef , Schmidt Armin
Published: January 2011

Inhaitsübersicht. Die Schwingungsspektren von (CH3)3NCI2 (I) und (CH3)3NCl+SbCI6– (II) wurden aufgenommen und im Hinblick auf die N—Cl‐Bindungsverhältnisse diskutiert.

The Vibrational Spectra of Chlorotrimethylammonium Chloride and Hexachloroantimonate(V)

Abstract. The vibrational spectra of (CH3)3NCl2 (I) und (CH3)3NCl+SbCl6– (II) are measured and discussed in view of the N‐Cl bonds.

Die IR‐Spektren der nach [9] dargestellten Verbindungen wurden als Verreibungen in Nujol bzw. Hostaflonöl mit einem linear in Wellenzahlen registrierenden IR‐Spektrophotometer PE 457 (Perkin Elmer) aufgenommen. Die Raman‐Spektren wurden mit einem Coderg‐Laser‐Gerät PHO vermessen. Zur Anregung wurde die 4880 Å‐Linie eines Argon‐Gaslasers verwendet.
Preparative and Structural Studies of Halodimolybdates (II). II Preparation of (NH4)4Mo2Br8, (NH4)5Mo2Br9 · H2O, Rb5Mo2Cl9 · H2O and Crystal Structure of (NH4)4Mo2Br8
Authors: Brenčič J. V. , Leban I. , Šegedin P.
Published: January 2011

Abstract. (NH4)4Mo2Br8 was prepared by concentrating the solution of (NH4)4Mo2(SO4)4 · 2 H2O in 6 M HBr under vacuum. The compound crystallises in the tetragonal I 4/mmm space group with: A = b = 10.844(4) and c = 8.398(8) Å. For z = 2 is d(calcd) = 3.04 gcm–3, d(obsd) = 3.00(4) gcm–3. The structure has been solved from the diffractometer collected data, using MoK? radiation and refined to the unweighted and weighted residuals of 0.021 and 0.018. Structure contains Mo2Br84– units of crystallographic and molecular D4h symmetry and NH4+ ions. Mo–Mo and Mo–Br distances are 2.135(2) Å and 2.604(1) Å. K4Mo2Cl8 crystallises in the same space group and has similar cell dimensions. (NH4)5Mo2Br9 · H2O and Rb5Mo2Cl9 · H2O are isostructural with (NH4)5Mo2Cl2 · H2O.

Präparation und Strukturuntersuchungen an Halogendimolybdaten(II). II. Darstellung von (NH4)4Mo2Br8, (NH4)5Mo2Br9 · H2O, Rb5Mo2Cl9 · H2O und Kristallstruktur von (NH4)4 Mo2Br8

Inhaltsübersicht. (NH4)4Mo2Br8 wurde durch Konzentrierung von (NH4)4Mo2(SO4)4 · 2H2O‐Lösung in 6 M HBr im Vakuum hergestellt. Die Verbindung kristallisiert in der tetragonalen Raumgruppe I4/mmm mit a = b = 10,844(4) Å und c = 8,398(8) Å. Die gemessene Dichte beträgt 3,00(4) gcm–3, damit ergibt sich z = 2 und d(röntg) = 3,04 gcm–3. Die Struktur wurde auf Grund von Diffraktometer‐Daten aufgeklärt und bis zum R‐Wert von 0,021 bzw. 0,018 verfeinert.

Die Struktur ist aus Mo2Br84–‐Einheiten mit der Symmetric D4h und NH4+‐lonen aufgebaut. Die Mo–Mo‐ und Mo–Br‐Abstände sind 2,135(2) und 2,604(1) Å.

K4Mo2Cl8 kristallisiert in der gleichen Raumgruppe mit vergleichbaren Dimensionen der Elementarzelle. (NH4)5Mo2Br9 · H2O und Rb5Mo2Cl9 · H2O sind mit (NH4)5Mo2Cl9, · H2O isostrukturell.
Die Kristallstruktur von Co6Te5O16
Authors: Trömel Von M. , Scheller TH.
Published: January 2011

Inhaltsübersicht. Die Kristallstruktur von Co6Te5O16, früher als Co4Te3O10 beschrieben, wurde untersucht. In der orthorhombisch‐pseudohexagonalen Zelle (a = 11,032, b = 10,295, c = 12,870 Å, Raumgruppe Pnma—D162h, Z = 4) befinden sich 4 unabhängige Telluratome, von denen drei pyramidale TeO3‐Gruppen bilden, wobei weitere Sauerstoffatome in größerem Abstand (> 2,5 Å) die Koordinationszahlen auf (3+1), (3+2) bzw. (3+3) erhöhen. Das vierte Telluratom ist vierfach koordiniert. Die drei kristallographiseh verschiedenen Kobaltatome sind niedrigsymmetrisch von (5+1), 6 bzw. (6+1) Sauerstoffatomen umgeben.

Indizierte Röntgenpulverdaten für Mn6Te5O16 und Mg6Te5O16 werden mitgeteilt.

The Crystal Structure of Co6Te5O16

The crystal structure of Co6Te5O16, formerly described as Co4Te3O10, was investigated. Its orthorhombic, pseudohexagonal cell (a = 11.032, b = 10.295, c = 12.876 Å, space group Pnma—D162h, Z = 4) contains four independent Te atoms, three of them forming pyramidal TeO3 groups, with oxygen atoms at longer distances (>2.5 Å) enlarging the coordination numbers to (3+1), (3 + 2), and (3+3) resp. The fourth Te atom is four‐fold coordinated. Three independent Co atoms are surrounded by (5+1), 6, and (6+1) oxygen atoms in arrangements of low symmetry.

Indexed X‐ray powder data of Mn6Te5O16 and Mg6Te5O16 are given.
Massenspektroskopische Untersuchungen an Vanadinsäureestern. I: Präparationstechnik zur Untersuchung luftempfindlicher Vanadinsäureester in der Massenspektrometrie
Authors: Adler B. , Lachowicz A. , Thiele K.‐H.
Published: January 2011

Inhaltsübersicht. Luft‐ und feuchtigkeitsempfindliche Verbindungen erfordern eine besondere Präparationstechnik bei massenspektroskopischen Untersuchungen. Einige Methoden werden am Beispiel flüssiger und fester Vanadinsäureester diskutiert.

Mass Spectrometric Investigations on Vanadic Acid Esters. I. Technique of Preparation for Examination Air Sensitive Vanadic Acid Esters in Mass Spectrometry

Air and moisture sensitive compounds require a special preparation technique in mass spectrometric investigations. Several methods are discussed in ease of liquid and solid vanadie acid esters.
Etude de l'Oxydation par Aeration de Fe(OH)2 en Milieu Chlorure
Authors: Detournay Par J. , Derie R. , Ghodsi M.
Published: January 2011

Cette étude consacrée à l'oxydation d'un gel d'hydroxyde de fer(II), par aération, en milieu chlorure, et en présence de Fe++ en solution, complète nos travaux antérieurs en milieu sulfate.

Nous avons étudié l'influence de différents paramètres chimiques et physiques sur la cinétique réactionnelle. Le mécanisme d'oxydation a été étudié en portant une attention particulière à l'étape intermédiaire. l'ensemble des résultats permet de constater que la produit intermédiaire d'oxydation, le green rust I, est un composé chloruré où l'état d'oxydation du fer varie entre 2,25 et 2,55. Dans les conditions expérimentales usuelles, le produit final d'oxydation en milieu chlorure est uniquement constitué de lépidocrocite. l'apparition de la goethite pour des durées très longues provient vraisembl‐ablement d'une transformation γ FeOOH → α FeOOH thermodynamiquement possible.

Oxidation of Fe (OH)2 by Air in Chloride‐containing Medium

We studied the oxidation of an aqueous suspension of Fe(OH)2, by air, in the presence of sodium and iron(II) chloride in solution. The experimental techniques were the same as those used in a previous work on the oxidation of Fe(OH)2 in sulfate medium.

We determined the influence of some physico‐chemical factors, such as temperature, concentration, air flow rate, on the oxidation kinetics; we draw a particular attention to the nature and the composition of the intermediate oxidation product, the green rust I. It is a chloride‐containing compound, in which the oxidation state of iron is comprised between 2.25 and 2.55. In the usual experimental conditions, the final oxidation product ist lépidocrocite only. For very long oxidation times, goethite may also be formed, but this is probably due to a subsequent transformation of γ‐into α‐FeOOH, via the aqueous phase.
Copper(I) Complexes of N‐Ethylthiourea
Authors: Battistuzzi R. , Peyronel G. , Debbi G.
Published: January 2011

Several copper(I) complexes of N‐ethylthiourea (EtTu) were prepared and studied by infrared spectroscopy. The ligand is sulphur‐bonded to the metal. On the basis of infrared data and the results on similar compounds the possible structures of the following complexes are discussed: Cu(EtTu)X, Cu(EtTu)2X, Cu(EtTu)3X (X = Cl, Br, J), Cu(EtTu)3X (X = ClO4, BF4), Cu2(EtTu)5X2 (X = Cl, Br. BF4), Cu2(EtTu)3X3 (X = J, ClO1, BF4), Cu(EtTu)3(CF3CO2) and Cu2(EtTu)3(CF3CO2)2.

Kupi̊er(I)‐Komplexe von N‐Äthylthioharnstoff

Inhaltsübersicht. Verschiedene Cu(I)‐Komplexe von X‐Äthylthioharnstoff wurden dargestellt, die alle über Schwefel gebunden sind. Auf Grund der Infrarotspektren und der Ergebnisse an ähnlichen Komplexen werden die möglichen Strukturen der im Abstract angeführten Verbindungen diskutiert.
Neuroendocrine markers of high risk for psychosis: salivary testosterone in adolescent boys with prodromal symptoms
Authors: van Rijn S. , Aleman A. , de Sonneville L. , Sprong M. , Ziermans T. , Schothorst P. , van Engeland H. , Swaab H.
Published: January 2011

Background

The peak in age of onset of psychotic disorders such as schizophrenia during puberty and early adulthood suggests a relationship between the expression of psychopathology and the changes in the brain and body that take place during this dynamic maturational period, including a dramatic increase in circulating oestrogens and androgens. This study examined levels of salivary testosterone and oestradiol in adolescents with prepsychotic, prodromal symptoms, as this may mediate risk for psychosis by having an impact on brain development.

Method

In 21 male adolescents with prodromal symptoms and 21 male non-clinical controls levels of testosterone and oestradiol were measured in saliva. Tanner pubertal stage and prodromal symptoms were also assessed.

Results

Levels of testosterone were significantly lower in adolescents with prodromal symptoms as compared with non-clinical controls. No group differences in oestradiol were found. In the total sample, level of testosterone was significantly correlated with age and Tanner pubertal stage.

Conclusions

Our observations are in line with current hypotheses stressing the role of neuroendocrine factors during adolescence in the expression of psychotic symptoms. From a developmental perspective, susceptibility to psychotic disorders increases during adolescence. Our data suggest that testosterone might, in part, mediate this increased vulnerability. Further research is needed to assess the mediating, neural, mechanisms through which testosterone may have an impact on the development of psychotic symptoms. In the search for early risk markers for psychosis, studying neuroendocrine factors might increase our understanding of ‘at-risk’ developmental pathways.
The Third Street Music School Settlement: The Grand Tradition as Social Practice on New York's Lower East Side
Authors: VON ARX VICTORIA
Published: January 2011

The Third Street Music School Settlement was founded on the Lower East Side of Manhattan as a dedicated music school offering conservatory-style music instruction along with social services in an effort to improve the lives of the immigrant poor and ease their assimilation as citizens of the United States. Music instruction aligned with social action and service was a powerful combination that attracted financial support and strong enrollment. When societal change and economic fluctuations in New York City affected enrollment and the fiscal health of the school, Third Street responded with renewed efforts to foster music instruction within a social context to serve the changing social needs of students and families. These efforts required negotiating a balance between concepts of music as aesthetic object and as social practice. Daily use of classical music as the expression of a diverse musical community has created contexts in which classical music is heard, not as a European cultural product or a historical artifact, but as a dynamic and living part of everyday life, a force for self-realization, and a basis for personal relationships.
“The Unanswered Question of Her Son's Biography”: New Thoughts on Mollie Ives
Authors: Nicholls David
Published: January 2011

Mary Elizabeth (“Mollie”) Parmelee Ives (1850?–1929) has long been a figure of considerable mystery. As Stuart Feder put it, “She is scarcely mentioned in any of the family materials. . . . If not medically an invalid, strictly speaking, she appears to have been treated as one socially.” Indeed, the evidence that has emerged heretofore suggests, at the very least, some unspecified “difficulty”—either physical or mental—associated with Mollie. However, a previously overlooked document in the Ives Papers appears to identify a precise physiological cause for Mollie's condition. This article surveys the extant materials concerning Mollie, describes her alleged symptoms, and re-examines them in the light of the evidence recently uncovered.
Analog ionospheric forecasts: Space weather forecasts by analogy with previous events
Authors: McNamara Leo F. , Bishop Gregory J. , Welsh Judith A.
Published: January 2011

Operational systems that take advantage of the ionosphere or for which the ionosphere is a major inconvenience require that deleterious changes to the ionosphere during geomagnetically disturbed intervals be forecast up to several days in advance, in order to allow mitigation procedures to be instituted. However, the reliability of current space weather models of the Sun, solar wind, magnetosphere and ionosphere is such that the consequential ionospheric forecasts depend too much on the uncertainties of the various models. It is no secret that the level of success of space weather forecasts is currently still a decade or two behind that achieved by the tropospheric weather forecasting community. As an interim solution to forecasting the low and midlatitude ionosphere, we propose the use of analog forecasts in which we look to the past to see what happened to the ionosphere during a historical interval for which the forecast geomagnetic conditions also applied. In order to investigate the concept of analog forecasts, we have analyzed Australian ionosonde values of NmF2 for ∼200 disturbed intervals. While we do not expect analog forecasts to match the details of individual storms, we do expect them to provide users with the essential nature of a forecast ionospheric storm. The reliability of analog forecasts should increase as we gain experience and thus provide a standard of reliability that will eventually be reached by fully coupled space weather forecasts.
Exploiting cantilever curvature for noise reduction in atomic force microscopy
Authors: Labuda Aleksander , Grütter Peter H.
Published: January 2011

Optical beam deflection is a widely used method for detecting the deflection of atomic force microscope (AFM) cantilevers. This paper presents a first order derivation for the angular detection noise density which determines the lower limit for deflection sensing. Surprisingly, the cantilever radius of curvature, commonly not considered, plays a crucial role and can be exploited to decrease angular detection noise. We demonstrate a reduction in angular detection shot noise of more than an order of magnitude on a home-built AFM with a commercial 450 μm long cantilever by exploiting the optical properties of the cantilever curvature caused by the reflective gold coating. Lastly, we demonstrate how cantilever curvature can be responsible for up to 45% of the variability in the measured sensitivity of cantilevers on commercially available AFMs.
Nondestructive test of brazed cooling tubes of prototype bolometer camera housing using active infrared thermography
Authors: Tahiliani Kumudni , Pandya Santosh P. , Pandya Shwetang , Jha Ratneshwar , Govindarajan J.
Published: January 2011

The active infrared thermography technique is used for assessing the brazing quality of an actively cooled bolometer camera housing developed for steady state superconducting tokamak. The housing is a circular pipe, which has circular tubes vacuum brazed on the periphery. A unique method was adopted to monitor the temperature distribution on the internal surface of the pipe. A stainless steel mirror was placed inside the pipe and the reflected IR radiations were viewed using an IR camera. The heat stimulus was given by passing hot water through the tubes and the temperature distribution was monitored during the transient phase. The thermographs showed a significant nonuniformity in the brazing with a contact area of around 51%. The thermography results were compared with the x-ray radiographs and a good match between the two was observed. Benefits of thermography over x-ray radiography testing are emphasized.
On melting dynamics and the glass transition. I. Glassy aspects of melting dynamics
Authors: Krzakala Florent , Zdeborová Lenka
Published: January 2011

The following properties are in the present literature associated with the behavior of supercooled glass-forming liquids: faster than exponential growth of the relaxation time, dynamical heterogeneities, growing point-to-set correlation length, crossover from mean-field behavior to activated dynamics. In this paper we argue that these properties are also present in a much simpler situation, namely the melting of the bulk of an ordered phase beyond a first order phase transition point. This is a promising path toward a better theoretical, numerical and experimental understanding of the above phenomena and of the physics of supercooled liquids. We discuss in detail the analogies and the differences between the glass and the bulk melting transitions.
Solute–solvent intermolecular vibronic coupling as manifested by the molecular near-field effect in resonance hyper-Raman scattering
Authors: Shimada Rintaro , Hamaguchi Hiro-o
Published: January 2011

Vibronic coupling within the excited electronic manifold of the solute all-trans-β-carotene through the vibrational motions of the solvent cyclohexane is shown to manifest as the “molecular near-field effect,” in which the solvent hyper-Raman bands are subject to marked intensity enhancements under the presence of all-trans-β-carotene. The resonance hyper-Raman excitation profiles of the enhanced solvent bands exhibit similar peaks to those of the solute bands in the wavenumber region of 21 700–25 000 cm−1 (10 850–12 500 cm−1 in the hyper-Raman exciting wavenumber), where the solute all-trans-β-carotene shows a strong absorption assigned to the 1Ag → 1Bu transition. This fact indicates that the solvent hyper-Raman bands gain their intensities through resonances with the electronic states of the solute. The observed excitation profiles are quantitatively analyzed and are successfully accounted for by an extended vibronic theory of resonance hyper-Raman scattering that incorporates the vibronic coupling within the excited electronic manifold of all-trans-β-carotene through the vibrational motions of cyclohexane. It is shown that the major resonance arises from the B-term (vibronic) coupling between the first excited vibrational level (v = 1) of the 1Bu state and the ground vibrational level (v = 0) of a nearby Ag state through ungerade vibrational modes of both the solute and the solvent molecules. The inversion symmetry of the solute all-trans-β-carotene is preserved, suggesting the weak perturbative nature of the solute–solvent interaction in the molecular near-field effect. The present study introduces a new concept, “intermolecular vibronic coupling,” which may provide an experimentally accessible/theoretically tractable model for understanding weak solute–solvent interactions in liquid.
Double excitations in correlated systems: A many–body approach
Authors: Sangalli Davide , Romaniello Pina , Onida Giovanni , Marini Andrea
Published: January 2011

A coherent approach to the description of double excitations in correlated materials is presented: We derive stringent mathematical conditions on the algebraical structure of the Bethe–Salpeter and time-dependent density functional theory kernels that avoid the occurrence of spurious and nonphysical excitations. We discuss how these conditions need to be respected at any level of approximation, including the commonly used local density and static screening approximations. We propose a correlated kernel for the Bethe–Salpeter equation, and we illustrate several aspects of our approach with numerical calculations for model molecular systems.
Resolution of strongly competitive product channels with optimal dynamic discrimination: Application to flavins
Authors: Roslund Jonathan , Roth Matthias , Guyon Laurent , Boutou Véronique , Courvoisier Francois , Wolf Jean-Pierre , Rabitz Herschel
Published: January 2011

Fundamental molecular selectivity limits are probed by exploiting laser-controlled quantum interferences for the creation of distinct spectral signatures in two flavin molecules, erstwhile nearly indistinguishable via steady-state methods. Optimal dynamic discrimination (ODD) uses optimally shaped laser fields to transiently amplify minute molecular variations that would otherwise go unnoticed with linear absorption and fluorescence techniques. ODD is experimentally demonstrated by combining an optimally shaped UV pump pulse with a time-delayed, fluorescence-depleting IR pulse for discrimination amongst riboflavin and flavin mononucleotide in aqueous solution, which are structurally and spectroscopically very similar. Closed-loop, adaptive pulse shaping discovers a set of UV pulses that induce disparate responses from the two flavins and allows for concomitant flavin discrimination of ∼16σ. Additionally, attainment of ODD permits quantitative, analytical detection of the individual constituents in a flavin mixture. The successful implementation of ODD on quantum systems of such high complexity bodes well for the future development of the field and the use of ODD techniques in a variety of demanding practical applications.
A broadband spectroscopy method for ultrasonic wave velocity measurement under high pressure
Authors: Wang Zhigang , Liu Yonggang , Song Wei , Bi Yan , Xie Hongsen
Published: January 2011

A broadband spectroscopy method is proposed to measure the ultrasonic wave phase velocity of Z-cut quartz under high pressure up to 4.7 GPa. The sample is in a hydrostatic circumstance under high pressure, and we can get longitudinal wave and shear wave signals simultaneously in our work. By fast Fourier transform of received signals, the spectrum and phase of the received signals could be obtained. After unwrapping the phase of the received signals, the travel time of ultrasonic wave in the sample could be obtained, and the ultrasonic wave phase velocity could also be resolved after data processing. The elastic constant of measurement under high pressure is also compared with previous studies. This broadband spectroscopy method is a valid method to get ultrasonic wave travel parameters, and it could be applied for elasticity study of materials under high pressure.
Development of high field SQUID magnetometer for magnetization studies up to 7 T and temperatures in the range from 4.2 to 300 K
Authors: Nagendran R. , Thirumurugan N. , Chinnasamy N. , Janawadkar M. P. , Sundar C. S.
Published: January 2011

We present the design, fabrication, integration, testing, and calibration of a high field superconducting quantum interference device (SQUID) magnetometer. The system is based on dc SQUID sensor with flux locked loop readout electronics. The design is modular and all the subsystems have been fabricated in the form of separate modules in order to simplify the assembly and for ease of maintenance. A novel feature of the system is that the current induced in the pickup loop is distributed as inputs to two different SQUID sensors with different strengths of coupling in order to improve the dynamic range of the system. The SQUID magnetometer has been calibrated with yttrium iron garnet (YIG) sphere as a standard reference material. The calibration factor was determined by fitting the measured flux profile of the YIG sphere to that expected for a point dipole. Gd2O3 was also used as another reference material for the calibration and the effective magnetic moment of the Gd3+ could be evaluated from the temperature dependent magnetization measurements. The sensitivity of the system has been estimated to be about 10−7 emu at low magnetic fields and about 10−5 emu at high magnetic fields ∼7 T.
A variational principle in Wigner phase-space with applications to statistical mechanics
Authors: Poulsen Jens Aage
Published: January 2011

We consider the Dirac–Frenkel variational principle in Wigner phase-space and apply it to the Wigner–Liouville equation for both imaginary and real time dynamical problems. The variational principle allows us to deduce the optimal time-evolution of the parameter-dependent Wigner distribution. It is shown that the variational principle can be formulated alternatively as a “principle of least action.” Several low-dimensional problems are considered. In imaginary time, high-temperature classical distributions are “cooled” to arrive at low-temperature quantum Wigner distributions whereas in real time, the coherent dynamics of a particle in a double well is considered. Especially appealing is the relative ease at which Feynman's path integral centroid variable can be incorporated as a variational parameter. This is done by splitting the high-temperature Boltzmann distribution into exact local centroid constrained distributions, which are thereafter cooled using the variational principle. The local distributions are sampled by Metropolis Monte Carlo by performing a random walk in the centroid variable. The combination of a Monte Carlo and a variational procedure enables the study of quantum effects in low-temperature many-body systems, via a method that can be systematically improved.
Density functional study of the magnetic properties of Bi4Mn clusters: Discrepancy between theory and experiment
Authors: Botana J. , Pereiro M. , Baldomir D. , Arias J. E.
Published: January 2011

We have performed collinear and noncollinear calculations on neutral Bi \documentclass[12pt]{minimal}\begin{document}$_{4}$\end{document}4Mn and collinear ones on ionized Bi \documentclass[12pt]{minimal}\begin{document}$_{4}$\end{document}4Mn with charges +1 and −1 to find out why theoretical calculations will not predict the magnetic state found in the experiment. We have used the density functional theory to find a fit between the theoretical prediction of the magnetic moment and the experimental value. Our calculations have consisted in a structural search of local energy minima, and the lowest energy magnetic state for each resulting isomer. The geometry optimization found three local minima whose fundamental state is the doublet spin state. These isomers could not be found in previous theoretical works, but they are higher in energy than the lowest-lying isomer by ≈1.75 eV. This magnetic state could help understand the experiment. Calculations of noncollinear magnetic states for the Bi \documentclass[12pt]{minimal}\begin{document}$_{4}$\end{document}4Mn do not lower the total magnetic moment. We conclude arguing how the three isomers with doublet state could actually be the ones measured in the experiment.
An incremental correlation approach to excited state energies based on natural transition/localized orbitals
Authors: Mata Ricardo A. , Stoll Hermann
Published: January 2011

A new incremental approach to the computation of vertical excitation energies is presented. The method works based on the definition of a dominant occupied orbital where the excitation takes place (natural transition orbital) and by localizing the remaining occupied space. The use of a reduced two-body expansion leads to a linear number of terms to be computed. A series of benchmark calculations have been carried out on small to medium sized photoactive systems. The results compare well to the full calculations, with maximum deviations of 0.3 eV, and an average absolute deviation of about 0.08 eV. In addition, a energy decomposition analysis is made on the basis of orbital distances to the chromophore region. First results indicate that orbitals beyond a relatively small radius can be safely neglected, leading to further drastic savings in the calculations.
A PC-controlled microwave tomographic scanner for breast imaging
Authors: Padhi Shantanu , Howard John , Fhager A. , Bengtsson Sebastian
Published: January 2011

This article presents the design and development of a personal computer based controller for a microwave tomographic system for breast cancer detection. The system uses motorized, dual-polarized antennas and a custom-made GUI interface to control stepper motors, a wideband vector network analyzer (VNA) and to coordinate data acquisition and archival in a local MDSPlus database. Both copolar and cross-polar scattered field components can be measured directly. Experimental results are presented to validate the various functionalities of the scanner.
When do measures on the space of connections support the triad operators of loop quantum gravity?
Authors: Sahlmann Hanno
Published: January 2011

In this work we investigate the question under what conditions Hilbert spaces that are induced by measures on the space of generalized connections carry a representation of certain non-Abelian analogues of the electric flux. We give the problem a precise mathematical formulation and start its investigation. For the technically simple case of U(1) as gauge group, we establish a number of “no-go theorems” asserting that for certain classes of measures, the flux operators can not be represented on the corresponding Hilbert spaces. The flux-observables we consider, play an important role in loop quantum gravity since they can be defined without recurse to a background geometry and they might also be of interest in the general context of quantization of non-Abelian gauge theories.
Photodissociation dynamics of hydroxybenzoic acids
Authors: Yang Yi Lin , Dyakov Yuri , Lee Y. T. , Ni Chi-Kung , Sun Yi-Lun , Hu Wei-Ping
Published: January 2011

Aromatic amino acids have large UV absorption cross-sections and low fluorescence quantum yields. Ultrafast internal conversion, which transforms electronic excitation energy to vibrational energy, was assumed to account for the photostability of amino acids. Recent theoretical and experimental investigations suggested that low fluorescence quantum yields of phenol (chromophore of tyrosine) are due to the dissociation from a repulsive excited state. Radicals generated from dissociation may undergo undesired reactions. It contradicts the observed photostability of amino acids. In this work, we explored the photodissociation dynamics of the tyrosine chromophores, 2-, 3- and 4-hydroxybenzoic acid in a molecular beam at 193 nm using multimass ion imaging techniques. We demonstrated that dissociation from the excited state is effectively quenched for the conformers of hydroxybenzoic acids with intramolecular hydrogen bonding. Ab initio calculations show that the excited state and the ground state potential energy surfaces change significantly for the conformers with intramolecular hydrogen bonding. It shows the importance of intramolecular hydrogen bond in the excited state dynamics and provides an alternative molecular mechanism for the photostability of aromatic amino acids upon irradiation of ultraviolet photons.
Inelastic electron tunneling study of crystallization effects and defect energies in hafnium oxide gate dielectrics
Authors: Kim Eun Ji , Shandalov Michael , Saraswat Krishna C. , McIntyre Paul C.
Published: January 2011

Changes in phonon spectra and point defect populations that accompany crystallization of HfO2 were investigated by inelastic tunneling across Al/HfO2/SiO2/Si. Spectral features from tetragonal- and monoclinic-HfO2 vibrational modes are observed in annealed films, while they are not detected in as-deposited samples, consistent with selected area electron diffraction analysis. In addition to features indexed as vibrational modes, peaks whose amplitude and energy vary with bias history were detected for p-type Si. We attribute these features to point defect-related states in the HfO2 band gap and find good agreement between their energies and those predicted theoretically for oxygen vacancy levels in HfO2.
Nanoscale probing of electronic band gap and topography of VO2 thin film surfaces by scanning tunneling microscopy
Authors: Yin W. , Wolf S. , Ko C. , Ramanathan S. , Reinke P.
Published: January 2011

The metal-insulator transition (MIT) in vanadium dioxide in the vicinity of room temperature makes it one of the most interesting materials for novel switching device applications. It is therefore essential to have a fundamental understanding of the VO2 surface when it is incorporated into multilayer structures or nanodevices. This study focuses on the surface modification of VO2 in response to the thermal treatment during phase transition. Vacuum annealing at temperatures in the vicinity of the MIT triggers a partial reduction in the surface, and thus initiates a chemical phase transition. Scanning tunneling microscopy and spectroscopy are used to investigate the electronic properties and surface structure of the VO2 thin film on (0001) sapphire substrates. Band gap maps with a high spatial resolution and single point spectroscopy I-V curves are measured as the sample is cycled through the MIT, and thus provide a direct observation of the surface phase transition at the nanoscale. The VO2 surface exhibits a homogeneous insulating behavior with a typical band gap of ∼0.5 eV at room temperature, and the surface becomes more metallic and spatially inhomogeneous in conductivity during MIT, and wide range of surface oxides can be identified. The surface still remains partially metallic after cooling down from a long period anneal, and such irreversible surface electrical change is attributed to the loss of oxygen. The location of metallic islands after thermal cycling is strongly coupled to the topography of the film, and relaxation processes and continued modification of the spatial distribution of the metallic regions are recognized on a longer timescale. The impact of film morphology, strain, surface chemistry, and structural phase transition on the electronic characteristics of VO2 surfaces are discussed.