bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: Iron‐Doped Single Walled Carbon Nanotubes as an Efficient and Reusable Heterogeneous Catalyst for the Synthesis of Organophosphorus Compounds under Solvent‐Free Conditions.
Authors: Sharghi Hashem , Ebrahimpourmoghaddam Sakineh , Doroodmand Mohammad Mahdi 
Published: October 2013

AbstractThe title catalyst is successfully employed for the three component reaction of carbonyl compounds, diethyl phosphite, and amines to give α‐aminophosphonates.
ChemInform Abstract: Four New Indole Alkaloids from Neolamarckia cadamba.
Authors: Liu Lingli , Li Shifei , Zhang Qiang , Zhu Feng , Yang Wei , He Hongping , Hao Xiaojiang 
Published: October 2013

Abstractisolation and structure elucidation of spirocadambine (I), dehydraisodihydrocadambine (II), and nitrocadambines A and B (III and IV)
ChemInform Abstract: Relevance of Sonochemistry or Ultrasound (US) as a Proficient Means for the Synthesis of Fused Heterocycles
Authors: Patil Rajashree , Bhoir Priyanka , Deshpande Padmini , Wattamwar Tejas , Shirude Mahesh , Chaskar Pratip 
Published: October 2013

AbstractReview: 52 refs.
Experimental Study of Molecular and Effective Diffusion Coefficients by Means of Gas‐Assisted Pressing of Edible Oils
Authors: Müller Marcus , Eggers Rudolf 
Published: October 2013

AbstractDie lösungsmittelfreie Gewinnung von Speiseöl gewinnt stetig an Bedeutung. Ein innovatives Verfahren ist die CO2‐unterstützte Pressung, zu deren Optimierung die Einlösekinetik des CO2 im Rapsöl bekannt sein muss. In der vorliegenden Arbeit werden experimentell bestimmte molekulare Diffusionskoeffizienten vorgestellt, die durch die Einlösung von CO2 in Rapsöl ermittelt wurden. Zusätzlich werden effektive Diffusionskoeffizienten von CO2 in Rapsöl‐haltigem Rapspresskuchen präsentiert. Auf der Grundlage von Korrelationen aus der Literatur werden darüber hinaus Berechnungsgleichungen angegeben. Durch den Vergleich der molekularen und effektiven Diffusionskoeffizienten konnte ein Diffusionswiderstandsfaktor des ölumgebenden Feststoffs von 2,1 ermittelt werden.
Die Chemie des Reifens
Authors: Wortmann Christopher , Dettmer Fabian , Steiner Frank 
Published: October 2013

AbstractDie Entwicklung von Fahrzeugreifen ist dadurch geprägt, die Zielkonflikte zwischen den vielen verschiedenen Reifeneigenschaften immer weiter zu optimieren. So hat der Reifen sich zu einem sehr komplexen High‐Tech‐Produkt entwickelt. Diese Komplexität beginnt mit der Auswahl der Rohstoffe und der Herstellung der vielen verschiedenen Mischungen, setzt sich in der Herstellung der einzelnen Bauteile fort und mündet im Zusammenbau des Rohlings und der Vulkanisation. Ein besonderer und unverzichtbarer Rohstoff ist der Naturkautschuk, denn als Naturprodukt bringt er strukturelle und physikalische Besonderheiten mit sich. Deshalb fordert seine Verarbeitung besondere Aufmerksamkeit.
Landwirtschaft für die Hungerbekämpfung
Authors: Qaim Matin , Klümper Wilhelm 
Published: October 2013

AbstractHunger ist nach wie vor ein weit verbreitetes Problem. Aufgrund von Bevölkerungs‐ und Einkommenswachstum und der steigenden Nutzung von Bioenergie könnte sich die Nachfrage nach Agrarprodukten bis 2050 verdoppeln. Die landwirtschaftliche Produktion in gleicher Weise zu steigern, ohne dabei die Umwelt überzustrapazieren, stellt eine große Herausforderung dar und verlangt die konsequente Ausnutzung der Wissenschaft in all ihren Facetten, inklusive neuer Technologien. Eine ausreichende Produktion allein reicht aber nicht aus. Ernährungssicherheit erfordert auch einen besseren ökonomischen Zugang zu Nahrung für alle. Dies setzt Armutsbekämpfung in den Entwicklungsländern voraus. Ein Großteil der heute hungernden Menschen ist vom Kleinbauernsektor abhängig, so dass dieser Sektor besonders gefördert werden muss.
Cantharidin
Authors: Rudo Anna , Siehl Hans‐Ullrich , Zeller Klaus‐Peter , Berger Stefan , Sicker Dieter 
Published: October 2013

AbstractCantharidin wurde aus getrockneten und pulverisierten Canthariden extrahiert und durch Sublimation gereinigt. Alle analytischen Spektren sind vollständig entweder im Hauptteil oder in der supporting information wiedergegeben. Die NMR‐ sowie die Massenspektren werden eingehend interpretiert und mit theoretischen Berechnungen der 13C chemischen Verschiebungen verglichen. Das Projekt stellt eine Fortsetzung des Buches “Classics in Spectroscopy” von S. Berger und D. Sicker (Wiley‐VCH 2009) dar.
Oktoberfest‐Umlagerung 2.0
Authors: Roth Klaus 
Published: October 2013

AbstractWas macht ein Bier zu einem Hochgenuss? Es ist der edle, leicht bittere Geschmack, der uns angenehm ist und hervorragend den Durst löscht. Woher aber kommt der herbe Geschmack, denn weder Gerstenmalz noch Wasser, Hefe oder Hopfendolden schmecken bitter? Tatsächlich verleiht erst ein chemischer Prozess dem Bier die charakteristische Note und das im Einklang mit dem Deutschen Reinheitsgebot von 1516! Der Ort dieses chemischen Wunders ist die Sudpfanne, in der die zuckerhaltige Maische mit Hopfendolden versetzt und das Ganze aufgekocht wird. Erst beim Kochen bilden sich aus den in den Hopfendolden enthaltenen Humulonen die Bitterstoffe.
Die Suche nach dem Alzheimer‐Marker
Authors: Harrer Roswitha 
Published: October 2013

AbstractDie Alzheimer‐Erkrankung sicher zu erkennen, ist schwierig. Ein einfacher Bluttest auf bestimmte Markersubstanzen wäre wünschenswert. Saarbrücker Forscher identifizierten Mikro‐RNA‐Moleküle als mögliche Kandidaten für ein Blutscreening.
“Die ich rief, die Käfer...
Authors: Fischer Andrea 
Published: October 2013

Abstract“Die ich rief, die Käfer werd' ich nun nicht los.”Greift der Mensch in Abläufe der Natur ein, ist häufig der Zauberlehrling‐Effekt zu beobachten: die Dinge entwickeln ein Eigenleben und entziehen sich weiterer Vorhersage und Kontrolle. Auch beim asiatischen Marienkäfer Harmonia axyridis ist dies der Fall.
Drogengesetze schaden Neurowissenschaften
Authors: Groß Michael 
Published: October 2013

AbstractDie weltweite Prohibition von bewusstseinsverändernden Substanzen hat, ebenso wie die Alkoholprohibition in den USA der 1920er Jahre, die Nachfrage kaum reduziert und das Angebot in den kriminellen Untergrund abgedrängt. Die gesellschaftlichen Folgeschäden des Drogenkriegs sind weithin bekannt, doch jetzt argumentieren Neurowissenschaftler, dass ihre Disziplin auch zu den Opfern zählt.
Molecular Similarity: Methods and Performance
Authors: Cai Chaoqian , Gong Jiayu , Liu Xiaofeng , Gao Daqi , Li Honglin 
Published: October 2013

AbstractMolecular similarity has long been a hot topic, which has been evaluated and compared by various approaches and plays a significant role in protein‐ligand and protein‐protein interactions recognition. There are currently many types of molecular similarity evaluation methods with their own advantages and disadvantages. Molecular fingerprints are the most common methods for molecular similarity evaluation which only concern about rapid 2D common substructure retrieval but lack the ability to encode the information about 3D conformers. 3D molecular descriptor based methods bear the advantages of representing the structure information of a conformer, but the descriptors are not guaranteed to describe the molecules precisely. Molecular alignment based methods try to superimpose two molecules and evaluate the similarity using the optimal poses which are generally more precise than the molecular descriptor but require a time‐consuming optimization process. Pharmacophore based methods only focus on the chemical features about a molecule and are not capable of dealing with the molecular shape similarity. In order to evaluate the performance of molecular similarity based screening, many kinds of metrics are available, e.g., visual representation, quantitative measurements and scaffold hopping ability measurements. Further applications of molecular similarity include construction of molecule interaction network or generation of diverse compounds library.
Impact of Water Molecules on the Isomerization of CH3S(OH)CH2 to CH3S(O)CH3: A Computational Investigation
Authors: Jia Cao , Wang Wenliang , Zhang Tianlei , Gao Loujun , Fu Feng , Wang Danjun 
Published: October 2013

AbstractThe isomerization of CH3S(OH)CH2 to CH3S(O)CH3 in the absence and presence of water has been investigated at the G3XMP2//B3LYP/6‐311+G(2df,p) level. The naked isomerization, the reaction without water, gives the high barrier height (21.56 kcal·mol−1). Three models are constructed to describe the water influence on the isomerization, that is, water molecules are the catalyst and the microsolvation, and water molecules act as the catalyst and microsolvation simultaneously. Our results show that the isomerization barrier heights of CH3S(OH)CH2 to CH3S(O)CH3 are reduced by 12.32, 11.04, and 7.80 kcal·mol−1, respectively, when one, two, and three water molecules are performed as catalyst, in contrast to the naked isomerization. Moreover, the rate constants of the isomerization are calculated using the transition state theory with the Wigner tunneling correction over the temperature range of 240–425 K. We find that the rate constant of a single water molecule as the catalyst is 1.58 times larger than the naked isomerization at 325 K, whereas it is slower by 6 orders of magnitude when water molecule serves as the microsolvation at 325 K, compared to naked reaction. So the water‐catalyzed isomerization of CH3S(OH)CH2 to CH3S(O)CH3 is predicted to be the key role in lowering the activation energy. The isomerization involving water molecules acting as microsolvation is unfavorable under atmospheric conditions.
Donor‐Acceptor Oligomers and Polymers Composed of Benzothiadiazole and 3‐Hexylthiophene: Effect of Chain Length and Regioregularity
Authors: Wang Jintu , Ye Huaiying , Li Hongjiao , Mei Chongyu , Ling Jun , Li Weishi , Shen Zhiquan 
Published: October 2013

AbstractA series of donor‐acceptor oligomer OBTThn (n=1–7) and polymer PBTTh1 and PBTTh2 composed of alternative 2,1,3‐benzothiadiazole and 3‐hexylthiophene have been designed and synthesized for the purpose of investigation on the effect of chain length and side‐chain regioregularity on their basic properties and photovoltaic performance. In the OBTThn oligomers and PBTTh1 polymer, all the hexyl side chains on thienyl units orient toward the same direction. Upon elongation of the chain length, the intramolecular charge transfer (ICT) absorption band in solution gradually redshifts from 398 nm for OBTTh1 to 505 nm for OBTTh7, then to 512 nm for PBTTh1 polymer. Meanwhile, the HOMO energy level increases from −5.45 eV (OBTTh1) to −5.08 eV (OBTTh7) and −5.09 eV (PBTTh1), and the LUMO energy level decreases from −3.11 eV (OBTTh1) to −3.30 eV (OBTTh7) and −3.33 eV (PBTTh1), thus giving a smaller and smaller energy bandgap for higher oligomers and polymers. Theoretical calculation suggests straight line‐like backbone geometry for this series of oligomers and polymer. On the other hand, polymer PBTTh2 possesses a different side‐chain regioregularity, in which every two neighbor hexyl side chains are arranged in different orienting direction. It is theoretically suggested to have curved line‐like backbone geometry. In solution, it shows similar photophysical and electrochemical properties as PBTTh1. However in film state, it displays a less redshift in the ICT band as refer to that in solution than PBTTh1. In combination with [6,6]‐phenyl‐C61‐butyric acid methyl ester (PC61BM), these oligomers and polymers were used as donor material to fabricate organic bulk heterojunction solar cells. Again, chain length‐dependent device photovoltaic performance was observed. The device based on OBTTh4 showed a power conversion efficiency of 0.16%, while it increased to 0.36% and 0.49% for the devices based on OBTTh6 and PBTTh1, respectively. However, the side‐chain regioregularity has less influence on the device photovoltaic output since the device based on PBTTh2 displayed an efficiency of 0.52%, comparable to that of PBTTh1.
Remote Monitoring of Implantable Pacemakers: In‐Office Setup Significantly Improves Successful Data Transmission
Authors: Ren Xiushui , Apostolakos Christina , Vo Thuy Hong , Shaw Richard E. , Shields Korey , Banki Nader M. , Zuckermann Douglas W. , Flint Alexander C. , Hongo Richard H. , Goldschlager Nora F. 
Published: October 2013

AbstractBackgroundRemote wireless follow‐up of implanted pacemakers (PM) has become an attractive method of follow‐up. Although wireless PM follow‐up has several advantages compared with transtelephonic and office‐based follow‐up, its utility depends on successful transmission.HypothesisInitial in‐office setup of wireless PM will improve transmission rate as compared with home setup.MethodsA total of 202 consecutive patients from 2 medical centers were included in this retrospective study. Patients in the home setup group (N = 101) had traditional home setup of wireless PM, whereas patients in the in‐office group (N = 101) had setup of PMs by allied health professionals during the postoperative office visit. Successful transmission was defined as successful initial wireless transmission of PM data by 2 months postimplant.ResultsOf the 101 patients in the home setup group, 22 (22%) patients had successful transmission. Of the 101 patients in the in‐office group, 92 (91%) patients had successful transmission (P < 0.0001). Logistic regression analysis showed that that the in‐office group was independently associated with successful transmission (odds ratio: 114.5; 95% confidence interval: 32.1‐408.4; P < 0.0001).ConclusionsIn patients implanted with PM capable of remote wireless data transmission, initial home setup of the wireless monitoring device was frequently unsuccessful. In‐office PM setup was associated with a significantly higher rate of successful transmission.
Acute cognitive impairment in patients with multiple myeloma undergoing autologous hematopoietic stem cell transplant
Authors: Jones Desiree , Vichaya Elisabeth G. , Wang Xin Shelley , Sailors Mary H. , Cleeland Charles S. , Wefel Jeffrey S. 
Published: October 2013

BACKGROUNDFew studies have examined the acute effects of autologous hematopoietic stem cell transplantation (Au‐HSCT) on the neuropsychological functioning of patients with multiple myeloma (MM). The prevalence of cognitive deficits after induction chemotherapy (pre‐AuHSCT) was examined in patients with MM, clinically significant changes in cognitive function 1 and 3 months post‐AuHSCT were determined, and patients who may be vulnerable to cognitive decline during this period were identified.METHODSA total of 53 patients with MM were recruited pre‐AuHSCT. Neuropsychological tests measuring multiple cognitive domains (attention, psychomotor speed, learning/memory, language, executive function, motor function) were administered pre‐AuHSCT and 1 and 3 months post‐AuHSCT. A pretreatment assessment was not available. An Overall Cognitive Function Index was computed to determine cognitive impairment pre‐AuHSCT, and a practice‐effect–adjusted Reliable Change Index was used to determine cognitive change over time.RESULTSOverall, deficits were more frequent in learning/memory, executive function, motor function, and psychomotor speed. Before AuHSCT, 47% of patients (25/53) exhibited cognitive impairment as determined by the Overall Cognitive Function Index. One month post‐AuHSCT, 49% of patients (20/41) demonstrated clinically significant decline on 1 or more measures; 3 months post‐AuHSCT, 48% (14 of 29 patients) showed decline on 1 or more measures. Older patients, minorities, and those with advanced disease, more induction cycles, or postinduction deficits showed greater vulnerability to decline.CONCLUSIONSNearly half of the patients showed vulnerability to impairment in learning/memory or executive function after receiving induction therapy, and the prevalence of impairment remained high post‐AuHSCT. Awareness of cognitive impairment and associated risk factors in actively treated patients is important for considering psychosocial or other support for patients with acute cognitive symptoms. Cancer 2013;119:4188–4195. ©2013 American Cancer Society.
Clinical effectiveness of seasonal influenza vaccine among adult cancer patients
Authors: Vinograd Inbal , Eliakim‐Raz Noa , Farbman Laura , Baslo Rina , Taha Ahmed , Sakhnini Ali , Lador Adi , Stemmer Salomon M. , Gafter‐Gvili Anat , Leibovici Leonard , Paul Mical 
Published: October 2013

BACKGROUNDPatients with cancer are at increased risk of developing complications of influenza. In this study, the authors assessed the effectiveness of influenza vaccination among cancer patients.METHODSA prospective, noninterventional cohort study was conducted during the 2010 to 2011 influenza season. The cohort included adult cancer patients with solid malignancies who were receiving chemotherapy and hematologic patients who had active disease. Patients who died between October and November 2010 (N = 43) were excluded. A comparison was made between patients who received the 2011 seasonal influenza vaccine with those who did not. The primary outcome was a composite of hospitalizations for fever or acute respiratory infections, pneumonia, and/or infection‐related chemotherapy interruptions. All‐cause mortality was a secondary outcome. A propensity‐matched analysis was conducted based on the propensity for vaccination.RESULTSOf 806 patients who were included, 387 (48%) were vaccinated. Factors that were associated independently with vaccination included past influenza vaccination, past pneumococcal vaccination, >6 months since cancer diagnosis, country of birth, and cancer type/status. The primary outcome occurred in 111 of 387 (28.7%) vaccinated patients versus 112 of 419 (26.7%) unvaccinated patients (P = .54). No association was observed between vaccination and the primary outcome in a propensity‐matched analysis (N = 436) or during peak influenza activity. The mortality rate was 11.9% (46 of 387 patients) in vaccinated patients versus 19.1% (80 of 419 patients) in unvaccinated patients (P = .005). Vaccination retained a significant association with mortality on multivariable analysis (odds ratio, 2.31; 95% confidence interval, 1.4‐3.79) and in a propensity‐matched analysis (odds ratio, 2.39; 95% confidence interval, 1.32‐4.32).CONCLUSIONSInfluenza vaccination was associated with lower mortality among cancer patients, although an association with infection‐related complications could not be demonstrated. The current results support efforts to promote influenza vaccination in patients with cancer. Cancer 2013;119:4028–4035. © 2013 American Cancer Society.
Use of imaging and biomarker tests for posttreatment care of early‐stage breast cancer survivors
Authors: Hahn Erin E. , Hays Ron D. , Kahn Katherine L. , Litwin Mark S. , Ganz Patricia A. 
Published: October 2013

BACKGROUNDThe American Society of Clinical Oncology (ASCO) recently released a “Top Five” list of opportunities to improve the quality of cancer care. Item 4 on the list advises against using advanced imaging and biomarkers for surveillance in patients with breast cancer who are treated with curative intent. This study examined concordance with ASCO follow‐up care guidelines for breast cancer survivors treated at an academic medical center.METHODSClaims data and medical records were reviewed and abstracted for early stage breast cancer survivors starting 1 year post diagnosis. A trained abstractor classified imaging tests as diagnostic or surveillance. Proportions and frequencies were generated for receipt of services. Multilevel logistic regression was used to estimate factors associated with receiving recommended and nonrecommended services and biomarker tests.RESULTSRecords were available for 258 patients. Mean age at diagnosis was 58 years (standard deviation of 13 years), mean time since diagnosis was 6 years (standard deviation of 2 years), and 71% were stage 0/1. Only 47% of the sample received a mammogram within 1 year of diagnosis, and 55% of the sample received at least 1 nonrecommended imaging service for surveillance purposes. Seventy‐seven percent of the sample received at least 1 nonrecommended biomarker test. Regression results indicate that main treating physician, advanced disease stage, younger age at diagnosis, and greater number of years since diagnosis were associated with receiving nonrecommended services for surveillance.CONCLUSIONSUse of nonrecommended services for surveillance occurs frequently among early‐stage breast cancer survivors. There are opportunities to increase use of guideline concordant posttreatment care for breast cancer survivors. Cancer 2013;119:4316–4324. © 2013 American Cancer Society.
The Particle Size Dependence of the Oxygen Reduction Reaction for Carbon‐Supported Platinum and Palladium
Authors: Anastasopoulos A. , Davies J. C. , Hannah L. , Hayden B. E. , Lee C. E. , Milhano C. , Mormiche C. , Offin L. 
Published: October 2013

AbstractModel carbon supported Pt and Pd electrocatalysts have been prepared using a high‐throughput physical vapor deposition method. For Pt, metal particle sizes are controlled between 1.5–5.5 nm over 100 electrodes of an electrochemical screening chip, allowing the oxygen reduction reaction (ORR) activity of the catalysts to be determined simultaneously. The ORR‐specific current density is observed to increase with increasing particle diameter up to approximately 4 nm, at which point the activity begins to level off. The reduction in ORR activity for particles below 4 nm is accompanied by a concomitant increase in the overpotential for surface reduction. The resulting mass activity exhibits a maximum for particles with diameters of approximately 3.5 nm. These results are consistent with results published recently for high area carbon‐supported Pt catalysts. For Pd particles, both the specific current density and the mass‐specific activity for the ORR are observed to increase with increasing particle diameter, with no distinct optimum observed. The implications for the optimization of Pt‐ or Pd‐based ORR catalysts for proton exchange membrane fuel cell (PEMFC) applications are discussed.
Comparison of Homogeneous and Heterogeneous Catalysts for Glucose‐to‐Fructose Isomerization in Aqueous Media
Authors: Choudhary Vinit , Pinar Ana B. , Lobo Raul F. , Vlachos Dionisios G. , Sandler Stanley I. 
Published: October 2013

AbstractHerein, the first comparison of the mechanisms of glucose‐to‐fructose isomerization in aqueous media enabled by homogeneous (CrCl3 and AlCl3) and heterogeneous catalysts (Sn‐beta) by using isotopic‐labeling studies is reported. A pronounced kinetic isotope effect (KIE) was observed if the deuterium label was at the C2 position, thus suggesting that a hydrogen shift from the C2 to C1 positions was the rate‐limiting step with the three catalysts. 13C and 1H NMR spectroscopic investigations confirmed that an intra‐hydride‐transfer reaction pathway was the predominant reaction channel for all three catalysts in aqueous media. Furthermore, the deuterium atom in the labeled glucose could be mapped onto hydroxymethylfurfural and formic acid through reactions that followed the isomerization step in the presence of Brønsted acids. In all three catalysts, the active site appeared to be a bifunctional Lewis‐acidic/Brønsted‐basic site, based on a speciation model and first‐principles calculations. For the first time, a mechanistic similarities between the homogeneous and heterogeneous catalysis of aldose‐to‐ketose isomerization is established and it is suggested that learning from homogeneous catalysis could assist in the development of improved heterogeneous catalysts.