bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modeling SiH4/O2/Ar Inductively Coupled Plasmas Used for Filling of Microtrenches in Shallow Trench Isolation (STI)
Authors: Tinck Stefan , Bogaerts Annemie 
Published: March 2012

AbstractModeling results are presented to gain a better insight in the properties of a SiH4/O2/Ar inductively coupled plasma (ICP) and how it interacts with a silicon substrate (wafer), as applied in the microelectronics industry for the fabrication of electronic devices. The SiH4/O2/Ar ICP is used for the filling of microtrenches with isolating material (SiO2), as applied in shallow trench isolation (STI). In this article, a detailed reaction set that describes the plasma chemistry of SiH4/O2/Ar discharges as well as surface processes, such as sputtering, oxidation, and deposition, is presented. Results are presented on the plasma properties during the plasma enhanced chemical vapor deposition process (PECVD) for different gas ratios, as well as on the shape of the filled trenches and the surface compositions of the deposited layers. For the operating conditions under study it is found that the most important species accounting for deposition are SiH2, SiH3O, SiH3 and SiH2O, while ${\rm SiH}_{{\rm 2}}^{{\rm + }} $, ${\rm SiH}_{{\rm 3}}^{{\rm + }} $, ${\rm O}_{2}^{ + } $ and Ar+ are the dominant species for sputtering of the surface. By diluting the precursor gas (SiH4) in the mixture, the deposition rate versus sputtering rate can be controlled for a desired trench filling process. From the calculation results it is clear that a high deposition rate will result in undesired void formation during the trench filling, while a small deposition rate will result in undesired trench bottom and mask damage by sputtering. By varying the SiH4/O2 ratio, the chemical composition of the deposited layer will be influenced. However, even at the highest SiH4/O2 ratio investigated (i.e., 3.2:1; low oxygen content), the bulk deposited layer consists mainly of SiO2, suggesting that low‐volatile silane species deposit first and subsequently become oxidized instead of being oxidized first in the plasma before deposition. Finally, it was found that the top surface of the deposited layer contained less oxygen due to preferential sputtering of O atoms, making the top layer more Si‐rich. However, this effect is negligible at a SiH4/O2 ratio of 2:1 or lower. magnified image
Synthesis and Dielectric Property of Novel Conjugated Polynitriles From Cyanate Ester
Authors: Zhao Xiong‐Yan , Wang Ming‐Zhu , Sun Zhan‐Ying , Niu Chun‐Mei , Xiao Ji‐Jun , Tang Er‐Jun 
Published: March 2012

AbstractA novel conjugated polynitrile based on cyanate ester, plasma‐polymerized 4‐cumylphenol cyanate ester (PPCPCE) is synthesized by plasma polymerization of 4‐cumylphenol cyanate ester (CPCE) for the first time. The structural characterizations show that the plasma polymerization of CPCE proceeded mainly via the opening of π‐bonds of the OCN cyanate ester functional groups which are further on being formed into a large π‐conjugated system[0], which is quite different from the conventional thermal polymerization reaction of cyanate ester monomers, in which the cyanate ester monomer undergoes thermal polycyclotrimerization to form polycyanurate containing triazine ring structure. Moreover, the obtained PPCPCE thin film exhibits a low dielectric constant (εr), which might be a potential new candidate to be used as intermetallic dielectrics in microelectronics. magnified image
Loading and Release of Drugs from Oxygen‐rich Plasma Polymer Coatings
Authors: Garcia‐Fernandez Maria Jose , Martinez‐Calvo Laura , Ruiz Juan‐Carlos , Wertheimer Michael R. , Concheiro Angel , Alvarez‐Lorenzo Carmen 
Published: March 2012

AbstractLow‐pressure plasma‐polymerized ethylene film coatings rich in bonded oxygen groups (L‐PPE:O) were deposited on poly(ethylene terephthalate; PET) in order to act as hosts for antimicrobial drugs. Increasing O2 content in the ethylene (C2H4)/Ar–diluted oxygen (O2) gas mixture reduced the deposition rate, but increased the concentration of bonded oxygen, [O], including that of carboxylic acid groups, [COOH], as determined by X‐ray photoelectron‐ (XPS) and Fourier transform infrared (FTIR) spectroscopies, and by toluidine blue O (TBO) assays. L‐PPE:O coatings took up and sustained the release of ciprofloxacin for several hours. Steric hindrance impeded vancomycin penetration into the cross‐linked L‐PPE:O coatings. Ciprofloxacin‐loaded L‐PPE:O coatings inhibited in vitro the growth of Staphylococcus aureus. Deposition of L‐PPE:O on medical devices may endow them with ability to prevent nosocomial infections. magnified image
Adaptive auto‐regulation of androgen receptor provides a paradigm shifting rationale for bipolar androgen therapy (BAT) for castrate resistant human prostate cancer
Authors: Isaacs John T. , D'Antonio Jason M. , Chen Shuangling , Antony Lizamma , Dalrymple Susan P. , Ndikuyeze Georges H. , Luo Jun , Denmeade Samuel R. 
Published: March 2012

AbstractCell culture/xenograft and gene arrays of clinical material document that development of castration resistant prostate cancer (CRPC) cells involves acquisition of adaptive auto‐regulation resulting in >25‐fold increase in Androgen Receptor (AR) protein expression in a low androgen environment. Such adaptive AR increase paradoxically is a liability in castrated hosts, however, when supraphysiologic androgen is acutely replaced. Cell synchronization/anti‐androgen response is due to AR binding to replication complexes (RC) at origin of replication sites (ORS) in early G1 associated with licensing/restricting DNA for single round of duplication during S‐phase. When CRPC cells are acutely exposed to supraphysiologic androgen, adaptively increased nuclear AR is over‐stabilized, preventing sufficient degradation in mitosis, inhibiting DNA re‐licensing, and thus death in the subsequent cell cycle. These mechanistic results and the fact that AR/RC binding occurs in metastatic CRPCs directly from patients provides a paradigm shifting rationale for bipolar androgen therapy (BAT) in patient progressing on chronic androgen ablation. BAT involves giving sequential cycles alternating between periods of acute supraphysiologic androgen followed by acute ablation to take advantage of vulnerability produced by adaptive auto‐regulation and binding of AR to RC in CRPC cells. BAT therapy is effective in xenografts and based upon positive results has entered clinical testing. Prostate 72:1491–1505, 2012. © 2012 Wiley Periodicals, Inc.
Complex bora flow in the lee of Southern Velebit
Authors: Stiperski Ivana , Ivančan‐Picek Branka , Grubišić Vanda , Bajić Alica 
Published: March 2012

AbstractThe complexity of bora flow in the lee of Southern Velebit, Croatia, is investigated by means of high‐resolution numerical simulations carried out with the US Naval Research Laboratory's (NRL) Coupled Ocean–Atmosphere Mesoscale Prediction System (COAMPS) model. The aim of this study is to identify reasons for the strong spatial variability of bora in the wider Zadar region and the uncharacteristically weak bora in the city of Zadar. The primary focus is put on the severe bora episode of 20 December 2004 during which a sodar (sonic detection and ranging) system was operated at Zemunik airport. Numerical results are verified against the available surface and upper‐air observations. Upstream conditions governing dynamics of this particular bora event are characterized by the presence of a mean‐state critical level at 3–4 km above mean sea‐level (AMSL) defining the upstream bora layer. Low‐level airflow over Zadar peninsula during this event displays marked temporal variability. During the morning, a highly three‐dimensional and unsteady wake (i.e. region of reduced wind speed) is established over Zadar peninsula, downstream of a hydraulic jump that forms in the lee of, but not collocated with, highest portions of the Southern Velebit terrain. During its most extensive phase the wake scales the entire length of Zadar peninsula in the horizontal and extends up to the critical level in the vertical. A wake vortex develops as the flow reverses along the wake centreline. In the evening hours, an undular bore forms in the same location, with large‐amplitude waves on top of it inducing boundary layer separation and rotors. Wake flow is affected both by changes in the upstream atmospheric structure and diurnal boundary‐layer evolution. Sensitivity experiments show that the influence of Velebit's height is particularly strong, governing the onset and strength of bora. The terrain of Zadar peninsula exerts a strong influence on the characteristics of the developed bora flow, particularly when non‐hydrostatic effects are significant. Boundary layer separation is particularly sensitive to downstream orography. Copyright © 2012 Royal Meteorological Society
Modelling the vertical structure of the atmospheric boundary layer over Arctic fjords in Svalbard
Authors: Kilpeläinen T. , Vihma T. , Manninen M. , Sjöblom A. , Jakobson E. , Palo T. , Maturilli M. 
Published: March 2012

AbstractThe vertical structure of the atmospheric boundary layer (ABL), simulated with the mesoscale model Weather Research and Forecasting (WRF) as well as with its polar optimized version Polar WRF, was compared to tethered balloon soundings and mast observations taken in March and April 2009 from two Arctic fjords in Svalbard. From twelve short (48 h) simulations, the Quasi‐Normal Scale Elimination scheme for the ABL and the NOAH land surface scheme for the surface were found to perform best and were selected for one long (16 day) simulation. The differences in performance of the standard WRF and Polar WRF were marginal. A warm bias, especially near the surface, was found in the modelled temperature profiles related to underestimated temperature inversion strength and depth. The modelled humidity inversions were generally deeper but weaker than the observed, and often occurred independently of temperature inversions. The largest errors in temperature and humidity occurred under high pressure conditions. Multiple temperature and humidity inversions were usually not captured by WRF. Compared to the compact sea ice east of Svalbard, the modelled temperature and humidity inversions were weaker and less frequent over the fjords. The biases in modelled wind speed profiles were closely related to low‐level jets (LLJs); the modelled LLJs were stronger and deeper, and typically located at higher altitudes than the observed LLJs. Errors in the near‐surface variables were notably reduced by applying post‐processing equations based on other modelled variables. Copyright © 2012 Royal Meteorological Society
A two‐state reactivity rationale for the reaction of ta atom with acetonitrile in the gas phase
Authors: Ji Dafang , Wang Yongcheng , Jin Yanzi , Lv Lngling , Wang Cuilan , Nian Jingyan 
Published: March 2012

AbstractThe spin‐forbidden reaction mechanism of Ta (4F, 5d36s2) with CH3CN, on two different potential surfaces (PESs) has been investigated at the B3LYP, MP2, and CCSD level of theory. Crossing points between the PESs are located using different methods, and possible spin inversion processes are discussed by means of spin‐orbit coupling calculations. As a result, the reaction system will change its spin multiplicities near this crossing seam, leading to a significant decrease in the barrier of 2‐4TS3 from 24.17 to 5.36 kcal/mol, which makes the reaction access to a lower energy pathway and accelerate the reaction rate. © 2012 Wiley Periodicals, Inc.
DFT, FT‐Raman, FTIR, NMR, and UV–Vis studies of a hetarylazo indole dye
Authors: Çatıkkaş Berna , Aktan Ebru , Seferoǧlu Zeynel 
Published: March 2012

AbstractIn this study, computational calculations of 1,2‐dimethyl‐3‐[(5‐methylsulfanyl‐1,3,4‐thiadiazol‐2‐yl)diazenyl]‐1H‐indole have been carried out using the Becke‐3‐Lee–Yang–Parr density functional methods with 6‐311+G(d,p) basis set. The geometry optimization and fundamental frequencies of the most stable configuration have been calculated. The FTIR and FT‐Raman spectra of the compound have been recorded and compared to the calculated frequency values. The total energy distribution of the fundamental modes has been obtained using scaled quantum mechanical program. The 1H NMR chemical shifts have been calculated using the gauge‐independent atomic orbital approach. The theoretical electronic absorption spectra have been calculated using time‐dependent density functional theory. The conductor‐like screening solvation model has been applied to calculate the chemical shifts and maximum absorption wavelength values. The calculated values have been compared with the corresponding experimental results. © 2012 Wiley Periodicals, Inc.
Theoretical investigations of the electronic states of porphyrins. IV. Low‐lying electronic states of bisammineporphinatoiron(II)
Authors: Rawlings Diane C. , Gouterman Martin , Davidson Ernest R. , Feller David 
Published: March 2012

AbstractAb initio CI calculations are reported on the lowest quintet, triplet, and singlet states of FeII(P) (NH3)2. The lowest singlet state has strong mixing between the configuration (dxy2 (dπ)4 and (dxy)2(dπ)3egπ*. The lowest quintet is mixed between 6A1g)dπ and (6A1g)egπ*, where 6A1g refers to the high‐spin ferric configuration. We calculate many low‐energy states as 3(π→π*) ring and metal triplet and quintet configurations [“triptriplets” and “tripquintets”]. The calculations also show low‐energy charge‐transfer configurations of ring anion excited quartets and ferric quartets and sextets [“quartquartets” and “quartsextets”]. The farthest red x,y‐polarized bands of the experimental spectra of low‐spin hemoproteins are identified as dxy → egπ* or dπ → d mixed with dπ → d and the z‐polarized bands are assigned as dπ → egπ*. The farthest red x,y‐polarized bands of the high‐spin hemoproteins are identified as excited quartsextet states. Picosecond transients observed in FeII(TPP) (pip)2 are attributed to an initial 1(dπ → egπ*) state, which inter‐system crosses to high‐spin states that lose one ligand.
Theoretical investigations of Fe porphyrins. V. Low‐lying electronic states of bisammineporphinatoiron(III)
Authors: Rawlings Diane C. , Gouterman Martin , Davidson Ernest R. , Feller David 
Published: March 2012

AbstractAb initio CI calculations are reported on the lowest doublet, quartet, and sextet states of [FeIII(P)(NH3)2]+. The low‐spin ground state is calculated as (dxy2 (dπ)3 with dxy(dπ)4 higher by 0.15 eV. The near‐ir bands at ∼1 eV observed in low‐spin ferriheme proteins are attributed to (π → dπ) transitions. The lowest high‐spin state is 6A1g, and the near‐ir transitions of the high‐spin ferriheme proteins observed at ∼1.2 eV are attributed to higher 6[tripsextet] excited states [i.e., ring triplet, metal sextet]. The 30‐ps “triplet” transient populated with low quantum yield observed in laser‐flash studies on FeIII(TPP)CI [TPP = tetrapbenylporphyrin] may be an 1[tripsextet] state.
Contraction operator over electronic fock space. I. Symmetry properties
Authors: Panin A. I. 
Published: March 2012

AbstractPermutation symmetry of the contraction operator over the electronic Fock space is studied in detail. A direct description of the preimage of arbitrary operator with respect to the contraction is given in terms of the Gel'fand‐Tzetlin operator basis set. Strong and weak forms of the generalized representability problem are briefly discussed.
Symmetry aspects of diatomics‐in‐molecules (DIM) calculations. II. Construction of symmetry‐adapted diatomic fragment subspaces
Authors: Vojtík Jan 
Published: March 2012

AbstractA new general procedure is presented for the construction of symmetry adapted diatomic fragment sub‐spaces of spin‐adapted polyatomic DIM bases obtained by direct diagonalization of the polyatomic spin‐square operator. The spin part of the construction is accomplished by the diagonalization in the DIM basis of the diatomic spin‐square operators. The spatial part of relevant transformations is given in terms of quantum numbers of the constituent atomic functions. Simple expressions for the spatial symmetry and spin designation of the resulting symmetry‐adapted diatomic fragment states are obtained. Special attention is paid to consistent phases of diatomic fragment functions corresponding to equivalent fragments. The approach eliminates such mental operations from the construction of symmetry‐adapted diatomic fragment subspaces which are difficult to formulate in a way suitable for straightforward computer implementation.
A landmark‐bounded method for large‐scale underground mine mapping
Authors: Lavigne N. James , Marshall Joshua A. 
Published: March 2012

AbstractA practical localization technology for underground drift networks—such as those excavated in the practice of underground mining—has yet to become commercially available. This paper focuses on the problem of mapping GPS‐deprived underground environments with the eventual goal of using these maps for navigation. Recent industry‐directed work in the creation of a landmark‐bounded occupancy grid mapping tool that combines odometry, scanning laser data, and sporadically placed passive RFID tags is described. Unlike other work, the suggested approach holds the philosophy that precise localization of the actual landmark locations is not necessary; rather, landmarks serve as a global means for partitioning the map. Successful field experiments were conducted in two underground environments, with the results used to conduct a basic analysis of the described method. © 2012 Wiley Periodicals, Inc.
Efficient estimation in model‐based clustering of Gaussian regression time series
Authors: Melnykov Volodymyr 
Published: March 2012

AbstractThis paper discusses an alternative approach to the estimation procedure presented in a recently published paper. The authors developed a model‐based clustering approach for regression time series and proposed the APECM procedure as an acceleration method for the expectation–maximization algorithm. The process of the estimation of model parameters was discussed in great detail. In this paper, we show how the proposed procedure can be modified to achieve substantial acceleration and better stability. In particular, numerical maximization suggested for the estimation of parameters can be replaced with analytical closed‐form expressions, and inverting high dimensional matrices can be avoided entirely. A convenient approach for assessing variability in parameter estimates is also provided. The results of conducted experiments are very promising. © 2012 Wiley Periodicals, Inc. Statistical Analysis and Data Mining, 2012
Indications for Surgery and Significance of Unrecognized Cancer in Endemic Multinodular Goiter
Authors: Lasithiotakis Konstantinos , Grisbolaki Evangelia , Koutsomanolis Dimosthenis , Venianaki Maria , Petrakis Ioannis , Vrachassotakis Nikolaos , Chrysos Emanuel , Zoras Odysseas , Chalkiadakis George 
Published: March 2012

AbstractBackgroundThe exclusion of cancer in endemic goiter is often difficult mainly because of the high number of nodules and the as‐yet unclear natural history of diagnosed cancer in endemic goiter patients. In a large number of consecutive patients who were to undergo total thyroidectomy for endemic multinodular goiter, we assessed indications for surgery and thyroid cancer outcome.MethodsAll patients who were to undergo total thyroidectomy for diffuse multinodular goiter on histological examination between January 1990 and October 2008 were evaluated.ResultsOf the 1,161 patients included in the study, 252 were cases of thyroid cancer (21.7%). Sensitivity of thyroid ultrasound (US) and fine‐needle aspiration cytology (FNAC) for cancer detection was 30.3 and 64.1%, respectively. Differentiated thyroid carcinoma accounted for most of the tumors (96%), with 54.8% of them being papillary microcarcinomas, while bilateral‐multicentric cancer occurred in 20.3%. In multivariate analysis, younger age (p = 0.06), sonographic findings (p = 0.03), and presence of histological thyroiditis (p = 0.09) were independently associated with the occurrence of tumors with diameter greater than 2 cm. The percentage of transient and permanent postoperative complications were approximately 25 and below 2%, respectively. After a median follow‐up time of 78.5 months, overall recurrence rate was 6.7% and disease‐specific mortality was 1.2%.ConclusionAs US and FNAC did not consistently detect cancer in patients with diffuse multinodular goiter in our endemic area, evidence‐based indications for surgery in this group of patients is needed, although radical surgery and favorable tumor histology offer favorable outcomes in commonly diagnosed thyroid cancer after total thyroidectomy for endemic multinodular goiter.
Digital Animation as a Method to Disseminate Research Findings to the Community Using a Community‐Based Participatory Approach
Authors: Vaughn Nicole A. , Jacoby Sara F. , Williams Thalia , Guerra Terry , Thomas Nicole A. , Richmond Therese S. 
Published: March 2012

AbstractCommunity‐based participatory research (CBPR) has garnered increasing interest over the previous two decades as researchers have tackled increasingly complex health problems. In academia, professional presentations and articles are major ways that research is disseminated. However, dissemination of research findings to the people and communities who participated in the research is many times forgotten. In addition, little scholarly literature is focused on creative dissemination of research findings to the community using CBPR methods. We seek to fill this gap in the literature by providing an exemplar of research dissemination and partnership strategies that were used to complete this project. In this paper, we present a novel approach to the dissemination of research findings to our targeted communities through digital animation. We also provide the foundational thinking and specific steps that were taken to select this specific dissemination product development and distribution strategy.
International Note: Between‐domain relations of Chinese high school students’ academic achievements
Authors: Yangyang Liu 
Published: March 2012

ABSTRACTThe present study examined the between‐domain relations of Chinese high school students’ academic achievements. In a sample of 1870 Chinese 10th grade students, the results indicated that Chinese high school students’ academic achievements were correlated across nine subjects. In line with the previous Western findings, the findings suggested that academic achievement was largely domain‐general in nature.
Brands as relationship partners: Warmth, competence, and in‐between
Authors: Fournier Susan , Alvarez Claudio 
Published: March 2012

AbstractThe dialogue between social perception and consumer–brand relationship theories opens new opportunities for studying brands. To advance branding research in the spirit of interdisciplinary inquiry, we propose to (1) investigate the process of anthropomorphism through which brands are imbued with intentional agency; (2) integrate the role of consumers not only as perceivers but also as relationship agents; (3) consider important defining dimensions of consumer–brand relationships beyond warmth and competence, including power and excitement; and (4) articulate the dynamics governing warmth (intentions) and competency (ability) judgments to yield prescriptive guidance for developing popular and admired brands.