bluuebunny/crossref_metadata_2025_split huggingface dataset:
Homodesmotic reactions for thermochemistry
Authors: Wheeler Steven E. 
Published: June 2011

AbstractAchieving highly accurate thermochemical predictions from relatively low levels of electronic structure theory has long been a goal of computational chemistry. One route to such a goal is to exploit the systematic cancellation of errors. This approach was spearheaded by the Pople group in the 1970s with the introduction of isodesmic bond‐separation reactions, and then extended by other groups to homodesmotic (HD) and hyperhomodesmotic reactions over the ensuing years. Unfortunately, the propagation of multiple, nonequivalent definitions of HD reactions, accompanied by a panoply of related reaction classes, has lead to a great deal of confusion. We review recent efforts to introduce a refined hierarchy of HD reactions for use in thermochemical predictions and to quantify the degree of error cancellation that can be achieved. Examples of the use of reactions from the HD hierarchy from the literature are presented, as are current limitations of this HD hierarchy for thermochemistry. Although the use of such error‐balanced reactions are no longer mandatory for high‐accuracy thermochemical predictions of small molecules, they still offer significant advantages in this context, and offer one route to accurate thermochemical predictions of larger molecules. © 2011 John Wiley & Sons, Ltd.This article is categorized under:

Structure and Mechanism > Molecular Structures
Software design of ACES III with the super instruction architecture
Authors: Deumens Erik , Lotrich Victor F. , Perera Ajith , Ponton Mark J. , Sanders Beverly A. , Bartlett Rodney J. 
Published: June 2011

AbstractThe Advanced Concepts in Electronic Structure (ACES) III software is a completely rewritten implementation for parallel computer architectures of the most used capabilities in ACES II, including the calculation of the electronic structure of molecular ground states and excited states, and determination of molecular geometries and of vibrational frequencies using many‐body and coupled cluster methods. To achieve good performance on modern parallel systems while simultaneously offering a software development environment that allows rapid implementation of new methods and algorithms, ACES III was written using a new software infrastructure, the super instruction architecture comprising a domain‐specific language, super instruction assembly language (SIAL), and a sophisticated runtime environment, super instruction processor (SIP). The architecture of ACES III is described as well as the inner workings of SIAL and SIP. The execution performance of ACES III and the productivity of programming in SIAL are discussed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 895–901 DOI:10.1002/wcms.77This article is categorized under:

Software > Quantum Chemistry
Recent developments in the PQS program
Authors: Baker Jon , Janowski Tomasz , Wolinski Krzysztof , Pulay Peter 
Published: June 2011

AbstractAn overview of the PQS quantum chemistry suite is presented, with emphasis on recent developments and features that are unique to the program. The capabilities of the program, in particular the parallel implementation, are briefly described. Topics discussed in more detail are coupled‐cluster and other high‐level correlation methods, second‐order Møller–Plesset perturbation theory for large molecules, the Fourier transform Coulomb method, geometry optimization, in particular constrained and enforced geometry optimization, and properties such as vibrational circular dichroism, scaled quantum mechanical force fields, spin densities, and spatially modulated polarizabilities. © 2011 John Wiley & Sons, Ltd.This article is categorized under:

Software > Quantum Chemistry
Fuzzy association rule mining framework and its application to effective fuzzy associative classification
Authors: Kianmehr Keivan , Kaya Mehmet , ElSheikh Abdallah M. , Jida Jamal , Alhajj Reda 
Published: June 2011

AbstractClassification is a technique widely and successfully used for prediction, which is one of the most attractive features of data mining. However, building the classifier is the most challenging part of the process, which proceeds into testing the classifier to check its effectiveness. This article introduces a classification framework that integrates fuzzy association rules into the learning process of machine learning techniques. The integrated framework involves three major components. First, we employ multiobjective optimization twice to decide on the fuzzy sets and then optimize their ranges to extract a set of interesting fuzzy association rules. Second, we use a special subset of the extracted fuzzy association rules, namely, fuzzy class association rules, for building a set of new feature vectors that measure the compatibility between the rules and the given data objects. Third, we train a classifier on the generated feature vectors to predict the class of unseen objects. Most of the earlier algorithms proposed for mining fuzzy association rules assume that the fuzzy sets are given. However, the fuzzy association rule mining component of the proposed framework uses an automated method for autonomous mining of both fuzzy sets and fuzzy association rules. For this purpose, first fuzzy sets are constructed by using a multiobjective genetic algorithm based clustering method for determining and optimizing the membership functions of the fuzzy sets. Then, a method is applied to extract interesting fuzzy association rules. Further, the proposed framework integrates a new layer to the learning process of the machine learning algorithm by constructing the compatibility rule‐based feature vectors; this satisfies the aim of better understandability. Once used by the learning algorithm, the compatibility feature vectors represent a rich source of discrimination knowledge that can substantially impact the prediction power of the final classifier. The experimental study and the reported results show the efficiency and effectiveness of our framework for benchmark datasets. In order to further demonstrate and evaluate the applicability of the proposed method to a variety of domains, it is utilized for the task of gene expression classification as well. © 2011 John Wiley & Sons, Inc. WIREs Data Mining Knowl Discov 2011 1 477–495 DOI: 10.1002/widm.40This article is categorized under:

Technologies > Association Rules
Technologies > Classification
Informatics and standards for nanomedicine technology
Authors: Thomas Dennis G. , Klaessig Fred , Harper Stacey L. , Fritts Martin , Hoover Mark D. , Gaheen Sharon , Stokes Todd H. , Reznik‐Zellen Rebecca , Freund Elaine T. , Klemm Juli D. , Paik David S. , Baker Nathan A. 
Published: June 2011

AbstractThere are several issues to be addressed concerning the management and effective use of information (or data), generated from nanotechnology studies in biomedical research and medicine. These data are large in volume, diverse in content, and are beset with gaps and ambiguities in the description and characterization of nanomaterials. In this work, we have reviewed three areas of nanomedicine informatics: information resources; taxonomies, controlled vocabularies, and ontologies; and information standards. Informatics methods and standards in each of these areas are critical for enabling collaboration; data sharing; unambiguous representation and interpretation of data; semantic (meaningful) search and integration of data; and for ensuring data quality, reliability, and reproducibility. In particular, we have considered four types of information standards in this article, which are standard characterization protocols, common terminology standards, minimum information standards, and standard data communication (exchange) formats. Currently, because of gaps and ambiguities in the data, it is also difficult to apply computational methods and machine learning techniques to analyze, interpret, and recognize patterns in data that are high dimensional in nature, and also to relate variations in nanomaterial properties to variations in their chemical composition, synthesis, characterization protocols, and so on. Progress toward resolving the issues of information management in nanomedicine using informatics methods and standards discussed in this article will be essential to the rapidly growing field of nanomedicine informatics. WIREs Nanomed Nanobiotechnol 2011 3 511–532 DOI: 10.1002/wnan.152This article is categorized under:

Therapeutic Approaches and Drug Discovery > Emerging Technologies
Toxicology and Regulatory Issues in Nanomedicine > Regulatory and Policy Issues in Nanomedicine
The Structure of the “Third‐Generation” Tris(pyrazolyl)borate Caesium Salt p‐BrC6H4TpCs
Authors: Zagermann Johannes , Merz Klaus , Metzler‐Nolte Nils 
Published: June 2011

AbstractSlow crystallisation at lowered temperature yielded crystals of the “third‐generation” tris(pyrazolyl)borate transfer agent p‐BrC6H4TpCs (Tp′Cs) 1 (triclinic; P$\bar{1}$; a = 8.540(4), b = 15.045(6), c = 15.879(7) Å; α = 65.853(8), β = 88.457(8), γ = 75.056(8)°; V = 1791.4(13) Å3; Z = 4). The central caesium ion in 1 interacts with three individual p‐BrC6H4Tp ligands in two different chelating fashions.In particular, κ1‐N‐coordination and η5‐π‐coordination of pyrazole moieties as well as η6‐π‐coordination of the p‐BrC6H4 substituent are observed. Further, comparable coordination of neighbouring caesium ions leads to the formation of polymeric structures connected by two bridging modes.
Structural and Infrared Spectroscopic Studies of Some Adducts of Divalent Metal Dihalides (MX2, M = Zn, Cd; X = CI, Br, I) with Variously Hindered Monodentate Nitrogen (Pyridine) Base Ligands (L = Pyridine, 2‐Methylpyridine, and Quinoline) of 1:2 Stoichiometry
Authors: Bowmaker Graham A. , Effendy  , Fariati  , Rahajoe Susanto I. , Skelton Brian W. , White Allan H. 
Published: June 2011

AbstractSingle crystal X‐ray structure determinations are described for a number of adducts of 1:2 MX2:L stoichiometry, [M = divalent metal (Zn, Cd); X = halide (Cl, Br, I), L = (variously hindered) monodentate nitrogen (pyridine) base: py = pyridine, 2‐mpy = 2‐methylpyridine, quin = quinoline]: [(2‐mpy)2ZnX2] (X = Cl, Br) (isotypic, triclinic P$\bar{1}$, a ≈︁ 7.96, b ≈︁ 8.7, c ≈︁ 11.4 Å, α ≈︁ 86, β ≈︁ 79.3, γ ≈︁ 67°, Z = 2), [(2‐mpy)2ZnI2], [(quin)2ZnX2] (X = Br) (isotypic with the previously determined chloride, X = Cl, triclinic, P$\bar{1}$, a ≈︁ 8.7, b ≈︁ 9.6, c ≈︁ 11.1 Å, α ≈︁ 81, β ≈︁ 73, γ ≈︁ 72°, Z = 2); [(quin)2ZnI2]; [(2‐mpy)2CdX2], X = Br {isotypic with [(2‐mpy)2ZnX2], X = Cl, Br (above)}, X = I {isotypic with [(2‐mpy)2ZnI2] (above)}; [(quin)2CdI2]. A single molecule, with a four‐coordinate quasi‐tetrahedral metal atom, N2MX2, comprises the asymmetric unit of the structure in each of these. A one‐dimensional polymer is found for [(quin)2Cd(μ‐Cl)2](∞‖∞), similar to those recorded previously for CdX2:py (1:2) (X = Cl, Br, I), the cadmium atom here lying on a 2‐axis in tetragonal space group P$\bar{4}$21c, and the quin ligands coordinating trans in a six‐coordinate array about the cadmium, with successive cadmium atoms being linked by pairs of bridging chlorines. Adducts of MX2:L (1:1) stoichiometry, defined for M = Cd: [(2,4,6‐trimethylpyridine)Cd(μ‐I)2](∞‖∞) and [(quin)Cd(μ‐Br)2](∞‖∞), are both infinite one‐dimensional polymers …(μ‐X)2Cd(L)(μ‐X)2Cd(L)…, with five‐coordinate trigonal bipyramidal cadmium atoms, the nitrogen donors being equatorial in the coordination spheres. The far‐IR spectra of [L2MX2] (L = py, 2‐mpy, quin; M = Zn, Cd; X = Cl, Br, I) are assigned and discussed in relation to the structures of the complexes.
Organochromium(II) and Organonitridochromium(V) N‐Heterocyclic Carbene Complexes: Synthesis and Structural Characterization
Authors: Wang Juanjuan , Tan Gengwen , An Dongli , Zhu Hongping , Yang Ying 
Published: June 2011

AbstractThe N‐heterocyclic carbene‐stabilized chromium(II) alkyl, aryl, and alkynyl complexes (IPM)2CrR2 [R = Me (2), Ph (3), C≡CPh (3); IPM = 1,3‐diisopropyl‐4,5‐dimethylimidazole‐2‐ylidene] were prepared by metathesis reactions of (IPM)2CrCl2 (1) with the corresponding organolithium reagents. Further reaction of 3 with an organic azide, 1‐azidoadamantane, yielded an organonitridochromium(V) compound (IPM)2Ph2Cr≡N (5). Compounds 2–5 are fully characterized by 1H NMR and IR spectroscopy, X‐ray crystallography as well as by elemental analysis. The structural analysis shows that the metal atom adopts a nearly square‐planar arrangement in the respective 2, 3, and 4 and a square‐pyramidal one in 5. The reaction of 3 with the organic azide to 5 appears a novel way to the organonitridochromium compound.
Hypervalent Organoselenium(II) Compounds with Organophosphorus Ligands. Crystal and Molecular Structure of [2‐(iPr2NCH2)C6H4]Se[S2PR′2] (R′ = Ph, OiPr)
Authors: Duhamel Elise , Pöllnitz Alpar , Stegarescu Adina , Silvestru Anca 
Published: June 2011

AbstractRedistribution reactions between diorganodiselenides of type [2‐(R2NCH2)C6H4]2Se2 [R = Et, iPr] and bis(diorganophosphinothioyl disulfanes of type [R′2P(S)S]2 (R = Ph, OiPr) resulted in the hypervalent [2‐(R2NCH2)C6H4]SeSP(S)R′2 [R = Et, R′ = Ph (1), OiPr (2); R = iPr, R′ = Ph (3), OiPr (4)] species. All new compounds were characterized by solution multinuclear NMR spectroscopy (1H, 13C, 31P, 77Se) and the solid compounds 1, 3, and 4 also by FT‐IR spectroscopy. The crystal and molecular structures of 3 and 4 were determined by single‐crystal X‐ray diffraction. In both compounds the N(1) atom is intramolecularly coordinated to the selenium atom, resulting in T‐shaped coordination arrangements of type (C,N)SeS. The dithio organophosphorus ligands act monodentate in both complexes, which can be described as essentially monomeric species. Weak intermolecular S···H contacts could be considered in the crystal of 3, thus resulting in polymeric zig‐zag chains of R and S isomers, respectively.
An update on molecular genetics of Alkaptonuria (AKU)
Authors: Zatkova Andrea 
Published: June 2011

AbstractAlkaptonuria (AKU) is an autosomal recessive disorder caused by a deficiency of homogentisate 1,2 dioxygenase (HGD) and characterized by homogentisic aciduria, ochronosis, and ochronotic arthritis. The defect is caused by mutations in the HGD gene, which maps to the human chromosome 3q21–q23. AKU shows a very low prevalence (1:100,000–250,000) in most ethnic groups, but there are countries such as Slovakia and the Dominican Republic in which the incidence of this disorder rises to as much as 1:19,000. In this work, we summarize the genetic aspects of AKU in general and the distribution of all known disease‐causing mutations reported so far. We focus on special features of AKU in Slovakia, which is one of the countries with an increased incidence of this rare metabolic disorder.
Presymptomatic Testing for Neurogenetic Diseases in Brazil: Assessing Who Seeks and Who Follows through with Testing
Authors: Rodrigues Caroline Santa Maria , de Oliveira Viviane Ziebell , Camargo Gabriela , Osório Claudio Maria da Silva , de Castilhos Raphael Machado , Saraiva‐Pereira Maria Luiza , Schuler‐Faccini Lavínia , Jardim Laura Bannach 
Published: June 2011

AbstractDiagnostic tests are available to detect several mutations related to adult‐onset, autosomal dominant, neurodegenerative diseases. We aimed to describe our experience in a presymptomatic testing program run by the Brazilian Public Health System from 1999 to 2009. A total of 184 individuals were eligible for presymptomatic testing due to a risk for spinocerebellar ataxia (SCA) ‐ SCA3 (80%), Huntington's disease (11.9%), familial amyloidotic neuropathy (4.3%), SCA1, SCA2, SCA6, or SCA7. Most were women (70%), married (54%), and had children prior to presymptomatic testing (67%). Their mean age at entrance was 34 (SD = 11 years). Educational level was above the average Brazilian standard. After receipt of genetic counseling, 100 individuals (54%) decided to undergo testing; of these, 51 were carriers. Since no individual returned for post‐test psychological evaluation, we conducted a subsequent survey, unrelated to test disclosures. We contacted 57 individuals of whom 31 agreed to participate (24 had been tested, 7 had not). Several ascertainment concerns relating to these numerous losses prevented us from generalizing our results from this second survey. We concluded that: decision‐making regarding presymptomatic testing seems to be genuinely autonomous, since after genetic counseling half the individuals who asked for presymptomatic testing decided in favor and half decided against it; general characteristics of Brazilians who sought presymptomatic testing were similar to many European samples studied previously; and individuals at risk for SCA3 may be at greater risk of depression. Although no clear‐cut reason emerged for rejection of follow‐up psychological sessions after presymptomatic testing, this finding suggests adjustments to our presymptomatic testing program are necessary.
Global supply chain design considerations: Mitigating product safety and security risks
Authors: Speier Cheri , Whipple Judith M. , Closs David J. , Voss M. Douglas 
Published: June 2011

AbstractSupply chain disruptions pose an increasingly significant risk to supply chains. This research develops a framework to examine the threat of potential disruptions on supply chain processes and focuses on potential mitigation and supply chain design strategies that can be implemented to mitigate this risk. The framework was developed by integrating three theoretical perspectives—normal accident theory, high reliability theory, and situational crime prevention. The research uses a multi‐method approach to identify key safety and security initiatives (process management, information sharing, and supply chain partner and service provider relationship management) that can be implemented and the conditions under which each initiative is best suited. The research results illustrate that the depth and breadth of security initiatives depends on top management mindfulness, operational complexity, product risk, and coupling.
Quality risk in offshore manufacturing: Evidence from the pharmaceutical industry
Authors: Gray John V. , Roth Aleda V. , Leiblein Michael J. 
Published: June 2011

AbstractDoes offshore production pose an added quality risk relative to domestic production? If so, what factors influence the quality risk? Progress addressing these deceptively simple questions has been hindered by the challenges associated with (1) difficulties in controlling for a wide range of factors that may potentially affect quality risk in offshore manufacturing and (2) the lack of available measures that are consistent across geographic regions. This paper contributes to the academic discourse by empirically assessing differences in quality risk across domestic and offshore plants in a setting that naturally controls for many confounding factors. Specifically, we employ a sample of 30 pairs of regulated drug manufacturing plants in the U.S. mainland and Puerto Rico matched both by parent firm and by product standard industrial code (SIC). Using a plant‐level measure of quality risk that is measurement invariant, our findings indicate that Puerto Rican plants operate with a significantly higher quality risk than matching plants operated by the same firm located in the mainland U.S., on average. This finding persists above and beyond potentially important factors, such as geographic distance and the local population's general and industry‐specific skills. Thus, challenges related to the transfer and maintenance of the knowledge required to operate with a low quality risk across non‐geographic distance are left as the most plausible explanatory factors. Practically, our research highlights the need for manufacturing firms to carefully consider increased quality risk associated with the offshoring of production, particularly with regard to process‐sensitive products like drugs. From a policy standpoint, our study highlights the need for the Food and Drug Administration (FDA) to continue to intensify its inspection focus on international manufacturing.
Krankheitsbedingte Fehlzeiten in der deutschen Wirtschaft
Authors: Meyer Markus , Schröder Helmut 
Published: June 2011

Einleitung
Die Analyseergebnisse von Arbeitsunfähigkeitsbescheinigungen geben den Gesetzlichen Krankenkassen Hinweise darauf, wie es um die gesundheitliche Situation in den Betrieben bestellt ist. Darauf basierend können Vorschläge zur Verbesserung der Gesundheit entwickelt und deren Umsetzung unterstützt werden. Der Fehlzeiten-Report informiert seit 1999 jährlich umfassend über die allgemeine Krankenstandsentwicklung der deutschen Wirtschaft und berichtet insbesondere über die Fehlzeiten der 10 Millionen AOK-Mitglieder. Er gibt Bewertungen zu den Gründen, zeigt Muster von Fehlzeiten in Betrieben auf und gibt Antworten auf Fragen wie beispielsweise welche Bedeutung den psychischen Erkrankungen im Vergleich zu den anderen Krankheitsarten zukommt oder welche Berufsgruppen in welchen Branchen wegen welcher Erkankungen wie lange krankgeschrieben werden.
Analysis of the erosive effect of different dietary substances and medications
Authors: Lussi Adrian , Megert Brigitte , Peter Shellis Robert , Wang Xiaojie 
Published: June 2011

Excessive consumption of acidic drinks and foods contributes to tooth erosion. The aims of the presentin vitrostudy were twofold: (1) to assess the erosive potential of different dietary substances and medications; (2) to determine the chemical properties with an impact on the erosive potential. We selected sixty agents: soft drinks, an energy drink, sports drinks, alcoholic drinks, juice, fruit, mineral water, yogurt, tea, coffee, salad dressing and medications. The erosive potential of the tested agents was quantified as the changes in surface hardness (ΔSH) of enamel specimens within the first 2 min (ΔSH2–0 = SH2 min − SHbaseline) and the second 2 min exposure (ΔSH4–2 = SH4 min − SH2 min). To characterise these agents, various chemical properties, e.g. pH, concentrations of Ca, Piand F, titratable acidity to pH 7·0 and buffering capacity at the original pH value (β), as well as degree of saturation (pK − pI) with respect to hydroxyapatite (HAP) and fluorapatite (FAP), were determined. Erosive challenge caused a statistically significant reduction in SH for all agents except for coffee, some medications and alcoholic drinks, and non-flavoured mineral waters, teas and yogurts (P < 0·01). By multiple linear regression analysis, 52 % of the variation in ΔSH after 2 min and 61 % after 4 min immersion were explained by pH, β and concentrations of F and Ca (P < 0·05). pH was the variable with the highest impact in multiple regression and bivariate correlation analyses. Furthermore, a high bivariate correlation was also obtained between (pK − pI)HAP, (pK − pI)FAPand ΔSH.