bluuebunny/crossref_metadata_2025 huggingface dataset:
Use and Application of Federal Advisory Committee Act (FACA) Database
Authors: Nicholls Natsuko , Owen-Smith Jason
Published: November 2018

University experts can offer uniquely valuable insights for informing policy based on expertise they develop through research. The application of knowledge through public service is an important and understudied mechanism for translating academic expertise to government and other communities. Today universities encourage researchers to engage in public service, and often they actively provide institutional support to create a culture and environment where such pro bono work is regarded as an important activity by the research community. Yet the question remains as to whether or not a systematic mechanism exists to track, record, and measure the value of university expertise influencing policy within the context of research. We explore a useful but underutilized administrative data source, the Federal Advisory Committee Act (FACA) database, with an eye towards linking the federal service data to other sources in order to measure research impact in a sociopolitical setting. This publicly available dataset contains rich information on federal advisory committees that play an important role in shaping national programs and policies. Each year an average of 900 advisory committees with more than 60,000 members have provided either policy or grant review advice in 40 different issue areas. Our exploratory findings suggest a steady increase of academics in federal service, the different level of federal service contribution by universities, and the association between federal service and university R&D spending. We also discuss the importance of data cleaning when using administrative data for research and data linkage methods when linking federal service data to university research spending records.
Data Curation and Application of Statewide Data on Involuntary Assessment and Treatment in Behavioral Health
Authors: Christy Annette , Ringhoff Daniel , Rhode Sara , Alitz Paige
Published: November 2018

Our university, based data center has curated statewide data on short-term, involuntary examinations for mental illness/co-occurring disorders for over two decades. We recently began receiving petitions and orders for longer-term civil commitment from Clerks of Court. We are currently developing a system to curate data on involuntary assessments/treatment for substance use disorders. The involuntary examination data have been used to produce 100+ ad hoc reports for a variety of stakeholders, a statutorily required annual report, as well as to inform the state legislature, advocates, agencies, and several statewide taskforces relating to criminal justice and mental health initiatives. Data from documents are currently received and entered in a) hard copy via the mail, b) securely scanned and transferred either via SFTP or with secure transfer to our University’s Box.com account, or c) direct provider entry into a secure web portal. Our University’s IT environment has evolved, with an escalation of organizational and policy changes related to the merging of two IT units. While this merging has led to innovation, it has also presented operational, organizational and logistical challenges. Discussed in this presentation will be a) these IT challenges, b) the pros and cons of form submission methods, c) how choice of submission method is informed by the capabilities of those submitting the documents in addition to, the resources and capabilities of our center within the context of current funding, as well as d) how this impacts choices made about data entry, data quality and use of the data for analyses.
Desarrollo de una escala de medición de habilidades metaacadémicas para niños de 4.°, 5.° y 6.° de primaria / Development of a Meta-Academic Skills Scale for Children in 4th, 5th and 6th grade
Authors: Salinas Fleitman Moisés , Santiago Ramirez Jesús Mónica
Published: November 2018

Existe amplia evidencia de que hay un número importante de habilidades, características y competencias cognitivas, sociales y tecnológicas que no son parte del currículo escolar, a pesar de que son fundamentales para el éxito personal y laboral, las cuales son definidas como habilidades blandas o más recientemente como habilidades metaacadémicas (Shaw, Gomes, Polotskaia y Jankowska, 2015). Sin embargo, la falta de instrumentos para medirlas representa un obstáculo para el desarrollo de los programas que intentan fomentarlas. Por este motivo, en el presente trabajo se presenta un reporte sobre el diseño, la estandarización y la validación de un instrumento de medición de esas habilidades en niños de 4.°, 5.° y 6.° de primaria. Los participantes fueron 160 alumnos de entre 9 y 12 años de edad, residenciados en una comunidad rural y en el ambiente urbano marginado de una ciudad del norte de México. Los resultados obtenidos generaron un instrumento de autorreporte con escalas de medición de distintas habilidades relacionadas con la investigación científica, la tecnología, el razonamiento y pensamiento crítico, el pensamiento creativo, el aprendizaje independiente y el desarrollo humano y crecimiento personal.
Autonomous Learning Levels of Students Majoring in EFL and the Role of their Teachers in Developing Autonomous Learning
Authors: Abdelrazeq Anwar
Published: November 2018

Learning a foreign language is greatly enhanced when learners are autonomous and enjoy a high level of autonomy in a myriad of activities. The current study investigated the levels of autonomy among senior non-native English students and the role of their university instructors in promoting autonomous learning. More specifically, the study examined the autonomous learning levels of 4th year non-native English majors and the role that the university instructors are playing in developing these non-native English majors’ autonomous levels from students' perspectives. The data was gathered by  semi-structured interviews. The sample of the study consists of 30 out of 100 students. Data collected were analyzed qualitatively using the thematic analysis method. The results of the study showed that generally non-native English majors enjoy a high level of autonomy in some activities ranging from the beginning to intermediate level. Pertaining to their instructors’ roles in developing and improving their level of autonomy, the results showed that some students do not consider it a teacher’s responsibility, whereas  others indicated that it is incumbent upon the instructors to guide and train students on how to be autonomous and improve their level of autonomy. The reasons behind the results of the study, implications and recommendations for non-native English majors and university instructors are discussed.
Nocturnal Enuresis is an Under-recognised Side Effect of Clozapine: Results of a Systematic Review
Authors: Dhillon Niku , Heun Reinhard
Published: November 2018

Objectives

Clozapine is an effective antipsychotic medication licenced for the management of treatment resistant schizophrenia. Due to its non-selective pharmacology, it has a broad range of side effects. Nocturnal enuresis secondary to the use of clozapine has been documented in the literature but may be overlooked, the link between drug and symptom being clinically unnoticed. Patients may not mention urinary symptoms due to supervening psychosis, co-existing symptomatology, embarrassment or shame. By raising awareness of the phenomenon, early recognition and patient support may improve compliance with clozapine medication, and consecutively, overall mental health. Consequently, this systematic review investigates the prevalence of nocturnal enuresis secondary to clozapine use.

Methods

A literature search on clozapine and nocturnal enuresis was used to identify the relevant papers. Papers providing the prevalence data on Clozapine associated nocturnal enuresis were selected for data extraction.

Results

47 papers were initially identified. Eight papers focused on the prevalence of clozapine associated nocturnal enuresis (CANE). Point prevalence (nocturnal enuresis at the time of assessment), 1-month prevalence and episode prevalence (nocturnal enuresis since beginning of clozapine) were given. Papers included patients with schizophrenia, schizoaffective disorder, bipolar affective disorder and psychotic depression, taking clozapine medication. The prevalence of CANE ranged from 10–42%. Point prevalence was 21–27%, 1-month prevalence was 10–39% and episode prevalence was 15–42%. Clozapine was more likely to cause nocturnal enuresis compared to other psychotropic medication.

Conclusion

The prevalence of CANE may be greater than previously thought. However, in order to determine an accurate prevalence of clozapine associated nocturnal enuresis, larger studies with strict inclusion criteria, common definition of diagnosis and prevalence are required. By establishing an accurate prevalence, physician awareness can be improved, and patients can becounselled on the risk of developing the side effect, thus improving early identification and reducing discontinuation rates.
Validation of Bangla parenting style and dimension questionnaire
Authors: Arafat S. M. Yasir
Published: November 2018

Objectives

There has been a plethora of studies conducted on different aspects of parenting and how it affects children. However, assessment of parenting style and dimension is untouched in Bangladesh. The Parenting Style and Dimension Questionnaire (PSDQ) is a self-reporting questionnaire responded by parents regarding their parenting practices, which assesses the three categories of parenting styles, namely, authoritative, authoritarian, and permissive. It was aimed to adapt and validate PSDQ in Bangla which is the mother tongue of the people of Bangladesh.

Methods

The validation study was conducted from January 2017 to June 2018 in three schools of Dhaka city with the self-reporting semi-structured Bangla version of PSDQ. The adaptation of PSDQ to Bangla was performed according to the state-of-the-art procedure of forward–backward translation. Parents having children aged 6–16 years were approached through schools to participate in the study. Data were collected from 349 parents and analyzed using Statistical Package for the Social Science version 16.0 software.

Results

Cronbach’s alpha of PSDQ Bangla was 0.84, which signifies a good internal consistency. Cronbach’s alpha of authoritative domain was 0.95, authoritarian domain 0.88, and permissive domain 0.78. A total of three factors were extracted using exploratory factor analysis with varimax rotation after discarding four items that had poor correlation and factor loading values. The three extracted factors were authoritative, authoritarian, and permissive; these are similar with the initial three dimensions of PSDQ.

Conclusions

Current study resulted in PSDQ Bangla, which retains 35 items in 3 domains with distribution of 20 items in authoritative domain, 9 items in authoritarian domain, and 6 items in permissive domain. The 35-item PSDQ Bangla can be a psychometrically reliable and valid tool to use in clinical setting of psychiatric practices in Bangladesh, especially to deal with child psychiatric disorders.
Out-look on the development of Russian education in the context of world trends
Authors: Avdeeva E. , Nikulina S. , Artyukhov I.
Published: November 2018

The article discusses the state of Russian education system of future. It is noted that for the effective change of educational process organization, for the increase of modern students’ motivation, it is necessary to reconsider the methods, technologies and the content of higher education, taking global world trends into account. In order to study the out–look on the development of higher education, the following world trends were identified: remote technologies and digital educational resources; creation of digital universities’ models and certification centres for external independent assessment of professional qualifications; introduction of general language for teaching in the system of higher education; organization of training via interactive lectures of the best teachers of the world; introduction of playing and electronic simulators into educational process. However, the attitude to the issues of digitalization of domestic education is debatable in pedagogical circles, dividing the audience into supporters and opponents of this phenomenon, as far as digitalization causes not only a significant change in the appearance of modern education, but digital technologies are aimed at the change of the nature of a person bodily and spiritually. The latest technologies are used for this very purpose, among which are NBIC-technologies – nano, bio, information and cognitive ones. Digital educational space should not do any harm to a person. So, all the participants of this global project, both developers and experts, must take into account the negative consequences of the impact of digital technology on humans. They should not make them the means of destroying domestic education, its culture and morality. If digital technologies are put at the service of a person, Russian higher schools will be really modernized, as well as, medical education in general.
Image guided high-dose-rate brachytherapy versus volumetric modulated arc therapy for head and neck cancer: A comparative analysis of dosimetry for target volume and organs at risk
Authors: Akiyama Hironori , Pesznyák Csilla , Béla Dalma , Ferenczi Örs , Major Tibor , Polgár Csaba , Takácsi-Nagy Zoltán
Published: November 2018

Background

The aim of the study was to present dosimetric comparison of image guided high-dose-rate brachytherapy (IGBT) with volumetric modulated arc therapy (VMAT) for head and neck cancer regarding conformity of dose distribution to planning target volume (PTV) and doses to organs at risk (OARs).

Patients and methods

Thirty-eight consecutive patients with T1-4 mobile tongue, floor of mouth and base of tongue cancer treated with IGBT were selected. For these patients additional VMAT treatment plans were also prepared using identical computed tomography data. OARs and PTV related parameters (e.g. V98, D0.1cm3, Dmean, etc.) were compared.

Results

Mean V98 of the PTV was 90.2% vs. 90.4% (p > 0.05) for IGBT and VMAT, respectively. Mean D0.1cm3 to the mandible was 77.0% vs. 85.4% (p < 0.05). Dmean to ipsilateral and contralateral parotid glands was 4.6% vs. 4.6% and 3.0% vs. 3.9% (p > 0.05). Dmean to ipsilateral and contralateral submandibular glands was 16.4% vs. 21.9% (p > 0.05) and 8.2% vs. 16.9% (p < 0.05), respectively.

Conclusions

Both techniques showed excellent target coverage. With IGBT dose to normal tissues was lower than with VMAT. The results prove the superiority of IGBT in the protection of OARs and the important role of this invasive method in the era of new external beam techniques.
PENINGKATAN PRESTASI BELAJAR PKn MELALUI TUGAS PROYEK BERBANTUAN WEBSITE DI SDN GEGUNUNG KULON, KAB. REMBANG
Authors: - Parlan
Published: November 2018

AbstractABSTRAKTujuan penelitian ini adalah mendeskripsikan proses pembelajaran, mengetahui peningkatan prestasi siswa, dan mendeskripsikan perubahan perilaku siswa dalam pembelajaran PKn melalui tugas proyek berbantuan website. Penelitian ini dilaksanakan dalam 2 Siklus dengan subjek siswa kelas IV SD Negeri Gegunung Kulon, Kabupaten Rembang, semester 2 tahun pelajaran 2014/2015. Data penelitian dianalisis dengan metode deskriptif komparatif, membandingkan proses dan hasil belajar antara praSiklus, Siklus I dan Siklus II. Hasil penelitian yang dilaksanakan 2 Siklus menunjukkan peningkatan aktivitas siswa sampai 86 persen baik. Hasil belajar siswa juga meningkat ditandai Siklus I nilai rata-rata kelas 67,86 dan ketuntasan mencapai 57 persen. Siklus II nilai rata-rata kelas 78,57 dan ketuntasan 86 persen. Kesimpulan penelitian ini adalah aktivitas dan hasil belajar siswa meningkat dalam mengikuti pembelajaran serta ada perubahan perilaku siswa untuk mengikuti pembelajaran PKn melalui tugas proyek berbantuan website yang semula pasif menjadi lebih aktif. Semua siswa berminat dalam melaksakanan tugas dan memperoleh pengalaman yang menyenangkan dalam menjelajah website atau internet. ABSTRACTThe objective of this research was to describe learning process, to know how students’ learning achievement improve, and to describe the change of student behavior on civics learning through website-assisted project task. The research was done through two cycles, with grade IV students in SD Negeri Gegunung Kulon throughout the second semester of school year 2014/2015 as the subject. Research data analysis was done using descriptive comparative method, comparing the learning process and result between pra-cycle, first cycle and second cycle. The result showed positive increase of students’ activities as much as 86 percent. The improvement of students’ learning achievement in cycle I could be seen by the class average grade of 67,86 and mastery learning of 57 percent, while in cycle II the class average grade was 78,57 and mastery learning of 86 percent. The conclusion was that students’ learning activities and achievement improved and there was also a changing in students’ behavior in learning civics through website-assisted project task, from passive learning to active learning. Every student showed interest in doing the project and gaining enjoyable experience browsing the internet.
KEEFEKTIFAN SEKOLAHDILIHAT DARI DELAPAN STANDART NASIONAL PENDIDIKAN DI WILAYAH EKS KARESIDENAN SURAKARTA
Authors: Parwanto -
Published: November 2018

Abstrak:Penelitian ini bertujuan untuk mengetahui gambaran keefektifan sekolah dilihat dari delapan standar nasional pendidikan. mengetahui tingkat ketecapaian keefektifan sekolahdilihat dari delapan standar nasional pendidikan dan mengetahui dari kedelapan standartnasional pendidikan butir mana disetiap standart yang masih perlu mendapatkan perhatiansecara serius. Metode penelitian yang digunakan adalahmetode survai yakni upayamengumpulkan informasi dari responden yang merupakan contoh dengan menggunakankuesioner yang terstruktur. Populasi dari penelitian ini adalah jumlah satuan pendidikanSekolah Mengengah Pertama (SMP) sebanyak 349 sekolah yang bersatatus sekolah negeriyang menyebar di wilayah eks karesidenan Surakarta. Sampel diambil sebanyak 172 sekolahdengan pendekatan area probability sampling. Instrumen yang digunakan dalam penelitian inimerupakan kuesioner tertutup dengan skala likert. Setelah data terkumpul kemudian dianalisisdengan pendekatan kuantitatif secara deskriptif. Hasil penelitian menunjukkan bahwa dilihatdari standar isi; standar proses; standar kompetensi kelulusan; standar pendidikan dan tenagakependididkan; standar sarana dan prasarana ; standar pengelolaan; standar pembiayaan; danstandar penilaian sudah cukup baik. Ketercapaian delapan standar nasional pendidikan seluruhsekolah sampel sudah mencapai tingkat yang cukup tinggi yakni di atas 90%, kendati masihada beberapa dari sub butir standart yang masih perlu lebih diperbaiki Abstract:The aim of this research is to discover the school effectiveness seen from eightcomponents of standards of national education. From these eight components, we will find outwhich components still need to be regenerated. This research is using survey method bystructured questionnaire to gather information from respondents. The population is 349Government Junior High Schools in a region of ex Surakarta Residence. Total of samples frompopulation is 172 schools, using area probability sampling approach. To collect the data, weused closed questionnaire with Likert scale as the instrument. After all data collected, then weanalyze it descriptively with quantitative approach. The result shown that all the componentsof standards of national education, including content standards; process standards;competence of graduates standards; educational standards and human resource standards;facilities standards; management standards; funding standards; and assesment standards arefairly good. The achievement of eight standards of national education from all sample schoolsalready achieved high level, i.e. above than 90%. But still there are several sub componentsneeds to be regenerated.
PEMANFAATAN TKA SEBAGAI SOLUSI PENINGKATAN LAYANAN PENDIDIKAN DI DAERAH PINGGIRAN SECARA OUT OF BOX
Authors: Abu Bakar Kosasih Ali
Published: November 2018

Abstrak: Teknologi komputasi awan saat ini sedang berkembang dengan pesat, hal ini tentunya dikarenakan keuntungan-keuntungan yang ditawarkan serta karakteristik layanannyayang menjadikan teknologi informasi dan komunikasi menjadi sebuah alat yang lebih efisiendan efektif. Dunia pendidikan yang sudah mulai banyak menggunakankomputasi awanataudisebut dengan pendidikan awan. Penelitian kali ini dilakukan dengan sebuah kajian analisispemanfaatan dari komputasi awan dalam rangka meningkatkan kualitas mutu pendidikan yangberada di daerah-daerah pinggiran sesuai dengan program Nawacita dari Pemerintahan JokowiJK,pemenuhan21st century learning skills dan pendidikan untuk pembangunan berkelanjutan.Dalam kajian ini memperlihatkan bahwa pendidikan menggunakan komputasi awantidakhanya menawarkan sebuah cara dan model pembelajaran baru yang bersifat out of box untukmenghilangkan permasalahan geografis dan ketidakmerataan sumber daya pendidikan yangada pada “daerah pinggiran”, akan tetapi lebih kepada upaya untuk membangun budaya barudalam belajar. Sehingga dalam rangka pengintegrasian teknologi komputasi awan ke dalamsistem pendidikan diperlukan peranan pemerintah melalui regulasi pendukung, mendukungperan dari PUSTEKKOM sebagai pusat pelayanan dan pembangunan budaya baru belajarmenggunakan teknologi komputasi awan. Abstract: Today the developing of cloud computing technology is arising, this is because of theadvantages that offering and service characteristic by cloud computing what makinginformation and communication technology as an effective and efficiency device. This is alsomaking education world starts to use cloud computing technology or we can call cloudeducation.This research will discuss about cloud education role to help increasing quality ofeducation, especially where at the edge areas as Nawa Cita of Jokowi-JK’s Government,21stcentury learning skills and education for sustainable development. In this study, educationusing cloud computing not only offers a new stance of learning and a new model of learningbut also solving problem with out of box way such as geographical obstacles and unbalanceeducational resources in “daerah pinggiran”, but rather to build a new culture of learning.So, in order to further integration of cloud computing to education system through governmentwith supporting regulation, supporting PUSTEKKOM as serviced central of cloud educationand preparing for a new stance of learning using cloud computing technology.
Damage Detection of 2D Frame Structures using Incomplete Measurements by Optimization Procedure and Model Reduction
Authors: Dinh-Cong Du , Pham-Duy Sang , Nguyen-Thoi Trung
Published: November 2018

The article presents an effective method for damage assessment of 2D frame structures using incomplete modal data by optimization procedure and model reduction technique. In this proposed method, the structural damage detection problem is defined as an optimization problem, in which a hybrid objective function and the damage severity of all elements are considered as the objective function and the continuous design variables, respectively. The teaching-learning-based optimization (TLBO) algorithm is applied as a powerful optimization tool to solve the problem. In addition, owing to the use of incomplete measurements, an improved reduction system (IRS) technique is adopted to reduce the mass and stiffness matrices of structural finite element model. The efficiency and robustness of the proposed method are validated with a 4-storey (3 bay) steel plane frame involving several damage scenarios without and with measurement noise. The obtained results clearly demonstrate that even the incompleteness and noisy environment of measured modal data, the present method can work properly in locating and estimating damage of the frame structure by utilizing only the first five incomplete modes' data.  This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB
Authors: Newhouse Timothy , Kim Daria E. , Zweig Joshua E.
Published: November 2018

The diverse molecular architectures of terpene natural products are assembled by exquisite enzyme-catalyzed reactions. Successful recapitulation of these transformations using chemical synthesis is hard to predict from first principles and therefore challenging to execute. A means of evaluating the feasibility of such chemical reactions would greatly enable the development of concise syntheses of complex small molecules. Herein, we report the computational analysis of the energetic favorability of a key bio-inspired transformation, which we use to inform our synthetic strategy. This approach was applied to synthesize two constituents of the historically challenging indole diterpenoid class, resulting in a concise route to (–)-paspaline A in 9 steps from commercially available materials and the first pathway to and structural confirmation of emindole PB in 13 steps. This work highlights how traditional retrosynthetic design can be augmented with quantum chemical calculations to reveal energetically feasible synthetic disconnections, minimizing time-consuming and expensive empirical evaluation.
Nicotinamide-Ponatinib, HSN748, a Potent Anti-CML and Anti-AML Compound with Better Kinase Selectivity than Ponatinib
Authors: Larocque Elizabeth , Naganna Nimmashetti , Sintim Herman
Published: November 2018

Ponatinib is a multikinase inhibitor that is used to treat chronic myeloid leukemia patients harboring mutated ABL1(T315I) kinase. Due to the potent inhibition of FLT3, RET and FGFRs, it is also being evaluated against AML, biliary and lung cancers. The multikinase inhibition profile of ponatinib may also account for its toxicity, thus analogs with improved kinase selectivity could be better tolerated. A nicotinamide analog of ponatinib, HSN748, retains activity against FLT3, ABL1, VEGFRs and PDGFRa/b but losses activity against c-Src, FGFRs and P38a. Since Src or FGFR inhibitions are known to lead to platelet disfunction or cardiovascular toxicities respectively, HSN748 might have a better safety profile than ponatinib and deserves further evaluation as a possible CML or AML therapeutic.
Enantioselective Allylation from Allene, a Petroleum Cracking Byproduct
Authors: Liu Richard Y. , Zhou Yujing , Yang Yang , Buchwald Stephen L.
Published: November 2018

Allene (C3H4) gas is produced and separated on million-metric-ton scale per year during petroleum refining but is only rarely employed in chemical manufacturing. Meanwhile, the addition of an allyl group (C3H5) to ketone-containing molecules is among the most common and prototypical reactions in organic synthesis. Herein, we report that the combination of allene with environmentally benign hydrosilanes can replace harsher, more wasteful, and more expensive allylmetal reagents in enantioselective ketone allylation reactions. This process is catalyzed by an earth-abundant metal and commercially available ligands, operates without specialized equipment or pressurization, and tolerates a broad range of functional groups. Furthermore, the exceptional chemoselectivity of our catalyst system enables industrially relevant C3 hydrocarbon mixtures of allene with methylacetylene and propylene to be applied directly. Based on our strategy, we anticipate the rapid development of methods that leverage this unexploited feedstock as a surrogate for existing nucleophilic allylation reagents.
A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions
Authors: Teuteberg Thorsten , Eckhoff Marco , Mata Ricardo A.
Published: November 2018

An additive quantum mechanics/molecular mechanics (QM/MM) model for the theoretical investigation of molecular crystals (AC-QM/MM) is presented. At the one-body level, a single molecule is chosen as the QM region. The MM region around it consists of a finite cluster of explicit MM atoms, represented by point charges and Lennard-Jones potentials, with additional background charges to mimic periodic electrostatics. Cluster charges are QM-derived and calculated self-consistently to ensure a polarizable embedding. We have also considered the extension to many-body QM corrections, calculating the interactions of a central molecule to neighbouring units in the crystal. Full gradient expressions have been derived, also including symmetry information. The scheme allows for the calculation of molecular properties as well as unconstrained optimisations of the molecular geometry and cell parameters with respect to the lattice energy. Benchmarking the approach with the X23 reference set confirms the convergence pattern of the many-body extension, although comparison to plane wave DFT reveals a systematic overestimation of cohesive energies by 6-16 kJ·mol−1 . While the scheme primarily aims to provide an inexpensive and flexible way to model a molecule in a crystal environment, it can also be used to reach highly accurate cohesive energies by the straightforward application of wave function correlated approaches. Calculations with local coupled cluster with singles, doubles, and perturbative triples, albeit limited to numerical gradients, show an impressive agreement with experimental estimates for small molecular crystals.
Метод весовых функций конфигураций для решения уравнения Шредингера гелий-подобных ионов
Authors: Тапилин В.М.
Published: November 2018

Уравнения Шредингера для гелий-подобных ионов от H– до Ar16+ были решены новым методом, основанным на использовании поверхностей постоянного потенциала электрон-электронного взаимодействия. Волновая функция в этом методе представляется в виде линейной комбинации волновых функции конфигураций (аналогично методу конфигурационного взаимодействия), но с коэффициентами, зависящими от потенциала взаимодействия и названными весовыми функциями конфигураций. В качестве базисных функ­ций использовались волновые функции невзаимодействующих электронов в кулоновском поле атомных ядер. Рассчитанные в одноконфигурационном приближении энергии ионов оказались ниже энергий хартри-фоковского предела. Учет трех конфигураций из 1s-, 2s- и 3s-функций дает точность расчета энергии, близкую к точности метода конфигурационного взаимодействия с учетом 35 конфигураций. Учет четырех конфигураций дает энергии ниже энергий, полученных методом конфигурационного взаимодействия, и несколько ниже энергий, получаемых с волновыми функциями Хиллерааса.
Conformational space analysis of protected N-formyl-L-phenylalanine-N-amide amino acid: Effects of intramolecular basis set superposition error
Authors: El Guerdaoui A. , Tijar R. , Bourjila M. , El Merbouh B. , El Bouzaidi R.D. , El Gridani A.
Published: November 2018

In the present work, the conformational space landscape of L-phenylalanine amino acid with protected N- and C-termini (HCO—L—Phe—NH2) have been explored using an efficient genetic algorithm combined with DFT and MP2 calculations in order to explore and investigate all potential minima on its potential energy surface (PES). The calculations carried out on this system have revealed that conformational building units corresponding to the right-handed helical (αL [φPhe = –60°, ψPhe = –60°]) and polyproline II (εL [φPhe = –60°, ψPhe = 180°]) are still missing from its PES and the inverse gamma turn (γL [φPhe = –60°, ψPhe = 60°]) form was the preferred for this compound in accordance with the ab initio and DFT calculation results. Furthermore, this study has shown that the sensitivity of the conformational preferences of the HCO—L—Phe—NH2 structures between B3LYP to MP2 optimizations are due to a significant contribution of the Basis Set Superposition Error (BSSE) effect and 6-311++G(2d,2p) basis set is more suitable for estimation of intramolecular interactions within this residue. Comparison between the theoretical calculations and the experimental data of X-ray crystallography extracted from protein data bank (PDB) shows promising similarities, which opens the way for possible future applications on large-molecular systems.
Икосагидрат бис-(нитрило-трис-метиленфосфонатооксованадата(IV))-диоксо-бис-оксованадий(IV) октанатрия Na8[(VO)2(μ-O)2{(VO)μ3-N(CH2PO3)3}2] · 20H2O
Authors: Сомов Н.В. , Чаусов Ф.Ф. , Ломова Н.В. , Исупов Н.Ю. , Бельтюков А.H. , Закирова Р.М. , Петров В.Г. , Шумилова М.А. , Жиров Д.К.
Published: November 2018

Синтезирован, выделен и исследован кристаллогидрат натриевой соли комплекса оксованадия(IV) с нитрило-трис-метиленфосфоновой кислотой (NTP) Na8[(VO)2⋅ ⋅(μ-O)2{(VO)μ3-N(CH2PO3)3}2]·20H2O; пр. гр. P-1, Z = 2, a = 12.5829(2), b = 13.9297(2), c = 15.1051(3) Å, α = 72.233(2), β = 76.907(2), γ = 70.388(2)°. Ионы NTP полностью депротонированы и гексадентатны. Каждый ион NTP при координации иона VO2+ замыкает три цикла N—V—O—P—C с общей связью N—V. С участием мостиковых ионов ванадила и оксо-лигандов замыкается четырёхчленный цикл V—O—V—O и макроцикл [—V—O—P—O—]4. Координационные полиэдры V — искаженные тетрагональные пирамиды; с учётом наличия слабых связей V—N полиэдры двух атомов V могут быть достроены до сильно искажённых октаэдров.
Кристаллическая структура слоистых цианомостиковых координационных полимеров [M(NH3)6]4[{M(NH3)2}{Re3Mo3Se8(CN)6}2]·15H2O (M = Co, Ni)
Authors: Муравьёва В.К. , Лемуан П. , Кордиер С. , Наумов Н.Г.
Published: November 2018

Реакцией соли гетерометаллического кластерного аниона [Re3Mo3Se8(CN)6]5– с солями кобальта и никеля в водно-аммиачном растворе были получены и структурно охарактеризованы два изоструктурных соединения состава [M(NH3)6]4[{M(NH3)2}{Re3Mo3Se8(CN)6}2]·15H2O (M = Co, Ni). Полученные соединения относятся к классу цианомостиковых координационных полимеров. Две цианогруппы октаэдрического кластера в транс-положении формируют мостиковые связи с катионами Co(II) и Ni(II). Полученные соединения построены из высокозаряженных полимерных слоев [{M(NH3)2}{Re3Mo3Se8(CN)6}2]8–∞∞, образованных кластерными анионами и катионами металла. Отрицательный заряд слоев компенсируется катионными комплексами [M(NH3)6]2+, располагающимися внутри полимерного слоя и в межслоевом пространстве структуры.
A zinc coordination polymer assembled from bis(4-(1H-imidazol-1-yl)phenyl)methanone and phthalic acid: Synthesis, structural characterization, and fluorescent properties
Authors: Wang G.-F. , Sun S.-W.
Published: November 2018

A zinc coordination polymer with the formula of [Zn(pa)(L1)(H2O)2]n (I) (L1 = bis(4-(1H-imidazol-1-yl)phenyl)methanone, H2pa = phthalic acid), has been synthesized and structurally characterized. Single crystal X-ray diffraction analysis shows that Zn1 has a distorted octahedral geometry with two O atoms from two pa2– ligands and two N atoms from two L1 ligands. Each L1 acts as a bridging ligand to link neighboring zinc ions to form a looped chain. The thermal stability and fluorescent properties of the complex have been investigated.
Crystal and molecular structures of two salts based on polyamine deribatives
Authors: Zhou C.-Y. , Su F. , Zhang B.-X. , Han C.
Published: November 2018

The crystal structures of salts (I) and (II), (C18H22N3)(NO3) and (C8H24N4)[ZnCl4]Cl2, based on protonated polyamines (diethylenetriamine and N,N′-bis(2-aminoethyl)piperazine) are studied by single-crystal X-ray diffraction. Salt (I) exhibits a wave-like 1D chain formed by N—H···O hydrogen bonds from mono-protonated (C18H22N3)+ cations and NO3− anions. In salt (II), multi-protonated N,N′-bis(2-aminoethyl)piperazinium ions are connected into two types of infinite subloop chains through N—H···Cl and C—H···Cl halogen-bonding contacts from (C8H24N4)4+ cations, and [ZnCl4]2− and Cl− anions. Analysis of the Hirshfeld surfaces show the intermolecular interactions involved within the crystal structures. Corresponding quantitative information are presented by fingerprint plots.
Palladium(II) complexes based on N,S-donor ligands: Synthesis, molecular structures
Authors: Khan S.A. , Khan E. , Noor A. , Schwarz S.
Published: November 2018

Phenyl(chloro)dithioformate is treated with pyrazole derivatives and phenyl(Pz-1-carbo­dithioate) ligands (Pz = pyrazole (1), 3-methylpyrazole (2), and 3,5-dimethylpyrazole (3)) are obtained. These ligands are treated with PdCl2 in acetonitrile and complexes of the general formula Pd(L)Cl2 form in an essentially quantitative yield. The ligands are found to be N,S-bidentate linkers, and 5-membered palladacycles are obtained. Precursors 1—3 are oily materials and characterized by 1H and 13C NMR spectroscopy. Due to a partial solubility of Pd complexes, the complete set of NMR data cannot be collected. The structural elucidation is also accompanied by elemental and mass spectrometric analyses. Solid-state structures of complexes 5 and 6 are determined by X-ray diffraction. The data obtained for complexes 5 and 6 are also calculated by DFT using the TURBOMOLE program package. Experimental and calculated data sets are found to be in close agreement with each other.
ISOLASI DAN ANALISIS GENISTEIN DARI TEMPE BUSUK MENGGUNAKAN METODE KROMATOGRAFI KOLOM
Authors: Soetjipto Hartati , Martono Yohanes , Yuniarti Zulfa
Published: November 2018

Isolation and Analysis of Genistein of Overripe Tempe using Column Chromatography MethodABSTRACTGenistein is one of the aglycone isoflavone compounds in tempe that has various biochemical activities, including anticancer, antitumor, and antioxidants. Commonly used isoflavone extraction methods resulted in isoflavone crude extract. The aim of this study was to isolate the genistein of overripe tempe through determining the appropriate combination of mobile phases in genistein isolation and the determination of genistein content in both crude extract and isolate. The overripe tempe was first extracted, then genistein was isolated from the crude extract using column chromatography method. The determination of mobile phase combination was done by Thin Layer Chromatography while the genistein content was quantitatively determined by using High Performance Liquid Chromatography. The results showed that the appropriate combination of mobile phase for genistein isolation was chloroform : methanol (15 : 1, v/v). Genistein content in the crude extract and isolates were 4737.50 and 31.36 μg/g extract, respectively. The genistein purity in the isolates was 63.80%, while the purity in the isoflavone extract was 31.98%.Keywords: genistein, HPLC, isoflavone, overripe tempe, TLC ABSTRAKGenistein merupakan salah satu senyawa isoflavon aglikon dalam tempe yang memiliki bermacam-macam aktivitas biokimia, diantaranya antikanker, antitumor, dan antioksidan. Metode ekstraksi isoflavon yang umum diterapkan, menghasilkan ekstrak kasar isoflavon yang masih berupa campuran. Tujuan dari penelitian ini adalah untuk mengisolasi genistein dari tempe busuk melalui tahap penentuan kombinasi fase gerak yang tepat dalam isolasi genistein serta penentuan kandungan genistein baik dalam ekstrak kasar maupun isolat. Tempe busuk mula-mula diekstrak, selanjutnya genistein diisolasi dari ekstrak kasar menggunakan metode kromatografi kolom. Penentuan kombinasi fase gerak dilakukan secara Kromatografi Lapis Tipis, sedangkan kandungan genistein secara kuantitatif ditentukan dengan menggunakan Kromatografi Cair Kinerja Tinggi. Hasil penelitian menunjukkan bahwa kombinasi fase gerak yang tepat untuk isolasi genistein adalah kloroform : metanol (15 : 1, v/v). Kandungan genistein dalam ekstrak kasar dan isolat genistein berturut-turut sebesar 4737,50 dan 31,36 μg/g ekstrak. Kemurnian genistein dalam isolat adalah sebesar 63,80%, sedangkan kemurniannya dalam ekstrak isoflavon adalah sebesar 31,98%. Kata Kunci: genistein, HPLC, isoflavon, tempe busuk, KLT
Libertação e Autonomia anticapitalista: a transformação radical da consciência e do inconsciente em Herbert Marcuse
Authors: Gonçalves Leandro Pereira , Pravato Vanessa Medeiros
Published: November 2018

O sociólogo e filósofo Herbert Marcuse (1898-1979) foi responsável por uma construção teórica inspirada em Karl Marx. O objetivo central deste trabalho é resgatar as idéias de Marx cotejadas com as de Marcuse mostrando como o pensamento marcusiano atravessou o século XX e mantém-se atual, polêmico e desafiador. Marcuse procura recuperar as bases conceituais da tradição marxista, na perspectiva de compreensão dos elementos de sustentação do modelo imperialista vigente e as possibilidades de seu enfrentamento e superação.
Lyotard e a pós-modernidade
Authors: Marinho Cristiane Maria
Published: November 2018

Neste artigo será apresentada a categoria da pós-modernidade considerando os estudos realizados por Lyotard na sua obra A condição pós-moderna. O autor desenvolverá o conceito de pós-modernidade como descrença nos grandes relatos da modernidade e sua substituição pelos pequenos relatos, bem como a substituição do consenso próprio da modernidade pelo dissenso e pela paralogia características da pós-modernidade. Será feito também uma reflexão crítica e conclusiva sobre as fronteiras desse universo pós-moderno e o capital contemporâneo.
POLÍTICA, PODER E TOTALITARISMO: UMA ANÁLISE NA PERSPECTIVA DE HANNAH ARENDT
Authors: Silva Ricardo George de Araújo , Silva Napiê Galvê Araújo
Published: November 2018

O objetivo do texto é discutir o conceito de política a partir das abordagens de Hannah Arendt. A pergunta norteadora da pesquisa é saber qual é a finalidade da política? Para os gregos a política é compreendida como o espaço da ação entre iguais que deliberam sobre a vida comum da polis em condições igualitárias no que concerne o poder de fala e decisão. Não se concebe, portanto nenhuma expressão de violência ou veto a ação e discurso do outro. Arendt (2001a) concorda e ensina que a política tem a finalidade de conduzir os negócios da polis a partir da capacidade dos homens livres de se persuadirem pela palavra. É importante frisar que esse debate em torno da política na atualidade guarda características protototalitárias na medida em que os indivíduos cada vez mais se isolam e assumem uma postura de descompromisso com a coisa pública e se distancia da política, fornecendo terreno fértil para emergência de governos pautados na violência e arbitrariedade. Aqui não se aponta nenhuma receita ou cânone em torno da política, haja vista que seu núcleo duro deva ser o debate entre os homens e mulheres que se interessam pela coisa pública, contudo subjaz a lógica desse debate a preservação da vida, a conservação do existir humano.
O TRABALHO NA CONTEMPORANEIDADE: ANÁLISE DAS IMPLICAÇÕES SUBJETIVAS EM UM AGENTE AUTÔNOMO DA BOLSA DE VALORES
Authors: Holanda Ana Raquel Martins Diógenes , Leite Lais Oliveira , Oliveira Mariana Alves de , Arrais Rebecca Holanda , Aquino Cássio Adriano Braz
Published: November 2018

O trabalho tem papel central para a compreensão do homem como ser social. Portanto, mudanças nas suas configurações alteram a forma de socialização do homem e seus modos de ser, o que torna fundamental analisar suas repercussões nos processos de subjetivação. A emergência do neoliberalismo e do capitalismo financeiro provocam uma ruptura no modo como o trabalho vinha produzindo os processos de identidade. Neste texto pretende-se compreender como as tais transformações emergem no discurso de um trabalhador cuja atividade é típica da sociedade contemporânea, um agente autônomo de investimentos – ou corretor da bolsa de valores. O estudo de caso deu-se por meio de entrevista semiestruturada. Observou-se o aumento do individualismo, e da responsabilização do indivíduo por tudo o que possibilita o trabalho e advém dele; o esmaecimento das fronteiras entre a vida profissional e pessoal; a permanência da alienação do trabalhador em relação ao fruto de sua atividade; a mobilização que o trabalho realiza sobre as características do indivíduo, fazendo com que a construção da identidade ocorra em torno de sua ocupação. Não se defende uma nostalgia da sociedade salarial, mas destaca-se a multiplicidade de produções subjetivas que derivam da lógica laboral cada vez mais difusa e vulnerável.
NEODESENVOLVIMENTISMO, DEGRADAÇÃO DO TRABALHO EM FRIGORÍFICOS E SINDICATOS
Authors: Heck Fernando Mendonça
Published: November 2018

Há um debate importante que atinge vários campos do conhecimento sobre o chamado neodesenvolvimentismo. As concepções são também variadas que vão desde as críticas radicais, moderadas até a total aceitação de tais teses. Inserimo-nos na primeira perspectiva, por entender que não há rupturas e nem mesmo reformas estruturais que possam conferir ao neodesenvolvimentismo o status de governo de resistência ao neoliberalismo como promulgam seus defensores. Percebemos que o incentivo do Estado ao setor de frigorificação de carnes não é nada desprezível. A geração de empregos particularmente na região Oeste do estado do Paraná teve um salto significativo para esse setor da economia nos últimos 10 anos. No entanto, antes de qualquer comemoração com as cifras estatísticas de crescimento do emprego, observase que o investimento do Estado se dá num dos setores que mais gera acidentes e doenças relacionadas ao trabalho e, por isso, resulta em déficit aos cofres públicos. Os sindicatos, distantes da realidade dos trabalhadores, não conseguem oferecer resistências significativas ao capital e quando muito limitam-se à postura negocial impedindo ações contundentes dos trabalhadores, que se dão à revelia das próprias instituições sindicais. Mostrar o neodesenvolvimentismo enquanto estratégia de hegemonia do capital focando o caso da expansão territorial avícola é o nosso objetivo nesse artigo.
PRONATEC E MUNDO DO TRABALHO: QUALIFICAÇÃO PROFISSIONAL PARA O MERCADO DA INFORMALIDADE?
Authors: Nascimento Maria Luzirene Oliveira do
Published: November 2018

Este texto propõe uma discussão sobre o Programa Nacional de Acesso ao Ensino Técnico e ao Emprego – Pronatec no âmbito da relação trabalho e educação, vez que o trabalho é condição intrínseca a existência humana. Partimos dessa compreensão para abordar as reflexões desse estudo e apresentar a dupla face do trabalho diante da sociabilidade contemporânea, tomando como fundamento a concepção marxiana e as contradições que se estabeleceram ao longo da acumulação do capital. Estas análises se fazem relevantes diante da problematização sobre para qual mercado de trabalho s e qualifica mão de obra no Pronatec. Diante das contradições que dicotomizam trabalho e desemprego no capitalismo, abordamos o setor informal e as formas precárias, em que, contraditoriamente, o trabalho é tido como um direito social, pois o Estado deveria promover políticas de acesso ao emprego. Essa discussão permeia o contexto do Pronatec, pois este programa faz parte de uma política de educação profissional que visa à qualificação e a inserção do sujeito no mundo do trabalho.
RELAÇÕES DE PODER NA POLÍTICA PÚBLICA DE ASSISTÊNCIA SOCIAL: PENSANDO O PODER PASTORAL NO COTIDIANO PROFISSIONAL DE ASSISTENTES SOCIAIS E PSICÓLOGOS
Authors: Siqueira Kassia De Oliveira Martins , Lino Michelle Villaça
Published: November 2018

A partir de nossas experiências na política pública de Assistência Social e de nossas pesquisas de mestrado, no Programa de Pós-Graduação em Políticas Públicas e Formação Humana, pretendemos, com este artigo, colocar em análise a relação entre assistência social e poder pastoral, problematizando as relações de poder presentes em nossas práticas, enquanto psicóloga e assistente social no âmbito da política pública de Assistência Social. Para tanto utilizaremos, como principal referencial teórico, as análises de Michel Foucault sobre as relações de poder presentes nos discursos e nas práticas pastorais.