bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effects of π bond type, backbone size, and halogen on structural and spectroscopic properties of hydrogen‐bonded complexes of the XH … π type between alkenes or alkynes and haloacids (HF and HCl)
Authors: Ventura E. , Do Monte S. A. , Fragoso W. , Braga C. F. , Araújo R. C. M. U. 
Published: October 2005

AbstractThe effects of CC bond type (double or triple), substituent (H or methyl), and halogen (F and Cl) on three properties of hydrogen‐bonded complexes formed between unsaturated hydrocarbons and HX (XF, Cl) are studied. The properties comprise hydrogen bond distances (RH), stabilization energies (SE), and frequency shifts (Δν). A 23 factorial design technique, along with ab initio (HF and MP2) and DFT (B3LYP and PBE1PBE) calculations, has been employed. All three responses are mainly affected by the halogen, and when it is changed from F to Cl, RH tends to increase, while SE tends to decrease. Surprisingly, the type of substituent is more important than the type of CC bond, for all three responses. Both effects tend to decrease RH. Significant interaction effects are obtained for the type of CC bond along with the type of substituent, and for the type of substituent along with the type of halogen. Both interaction effects are smaller than the main effects and also tend to decrease RH. The greatest SE values are obtained with PBE1 functional (BSSE + ZPE corrected values). Again, the next more important effect is due to the type of substituent, and the replacement of H by CH3 group tends to increase SE. The effect due to the CC bond type is not significant, at all computational levels. The only interaction effect that is significant for SE (corrected) and Δν is between factors 1 (CC bond type) and 2 (substituent), but only at HF and B3LYP levels, and it tends to increase both properties. As the halogen changes from F to Cl, Δν tends to decrease. In contrast, changing the substituent from H to CH3 leads to greater values of Δν. The effect of CC bond type is not significant at HF level, and when it is changed from double to triple Δν is decreased, at B3LYP and PBE1 levels. A suggestion as to how the results may point toward a better experimental detection of similar (π‐type) complexes is also given. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Reinvestigation into the ring‐opening process of monochloroethylene oxide by quantum chemical calculations
Authors: Shinoda Hiroyuki , Mori Yoshihiro , Mizuguchi Mineyuki 
Published: October 2005

AbstractDensity functional theory (DFT) computation with B3LYP/6‐31++G** has been performed for the ring‐opening process of monochloroethylene oxide. In this study, the energy changes of an isolated monochloroethylene oxide, an O‐protonated one and a Cl‐protonated one, were investigated with respect to the stretching of the CO bond length. The increased energy in an O‐protonated system is fairly slow compared with that in a neutral system. In an O‐protonated system, rupturing of the CO bond, in which the carbon atom in the bond binds to the chlorine atom, occurs more easily than another CO bond rupture. This fact is in agreement with ideas accepted in organic chemistry. Intrinsic reaction coordinate (IRC) calculations were performed for the O‐protonated system, which gave the activation energy of the ring rupture as 3.89 kcal/mol. This also revealed that the production of an aldehyde occurred by a two‐step reaction, that is, the first ring‐opening process and following transfer of the chlorine atom. LMO wave functions were used to analyze the reaction mechanism. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Quantum wave packet study of N(2D) + H2 reactive scattering
Authors: Gogtas Fahrettin , Bulut Niyazi 
Published: October 2005

AbstractN(2D) + H2 → NH + H reaction at zero total angular momentum is studied by using a time dependent quantum wave packet method. State‐to‐state and state‐to‐all reactive scattering probabilities for a broad range of energy are calculated. The probabilities show many sharp peaks that ascribed to reactive scattering resonances. The probabilities for J > 0 are estimated by using the J‐shifting method. The integral cross sections and thermal rate constants are then calculated. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Specific detection of Lewis x‐carbohydrates in biological samples using liquid chromatography/multiple‐stage tandem mass spectrometry
Authors: Hashii Noritaka , Kawasaki Nana , Itoh Satsuki , Harazono Akira , Matsuishi Yukari , Hayakawa Takao , Kawanishi Toru 
Published: October 2005

AbstractThe Lewis x structure [Lex, Galβ1‐4(Fucα1‐3)GlcNAc] motif is one of the tumor antigens and plays an important role in oncogenesis, development, cellular differentiation and adhesion. The detection of Lex‐carbohydrates and their structural analysis are necessary to clarify the role of Lex in several biological events. Mass spectrometry has been preferably used for the structural analysis of carbohydrates. Especially, collision‐induced dissociation (CID) tandem mass spectrometry (MS/MS), which causes a glycosidic bond cleavage, is used for carbohydrate sequencing. However, Lex cannot be identified by MS/MS due to the existence of the positional isomers, such as Lewis a [Galβ1‐3(α1‐4Fuc)GlcNAc]. In the present study, we demonstrate the specific detection of Lex‐carbohydrates in a biological sample by using multiple‐stage MS/MS (MSn). Using pyridylaminated oligosaccharides bearing Lex, we found that the Lex‐motif yields a cross‐ring fragment by the cleavage of a bond between C‐3 and C‐4 of GlcNAc in Gal(Fuc)GlcNAc. The Lex‐specific cross‐ring fragment ion at m/z 259 was effectively detected by sequential scans, consisting of a full MS1 scan, data‐dependent CID MS2 scan, MS3 of [Gal(Fuc)GlcNAc+Na]+ at m/z 534, and MS4 of [GalGlcNAc+Na]+ at m/z 388. The sequential scan was applied to N‐linked oligosaccharide profiling using a LC/ESI‐MSn system equipped with a graphitized carbon column. We successfully detected the Lex‐motif and elucidated the structures of several Lex and Lewis y [(Fucα1‐2)Galβ1‐4(Fucα1‐3)GlcNAc] oligosaccharides in the murine kidney used as a model tissue. Our method is expected to be a powerful tool for the specific detection of the Lex‐motif, and structural elucidation of Lex‐carbohydrates in biological samples. Copyright © 2005 John Wiley & Sons, Ltd.
Effectiveness and limitation of circle criterion for LTI robust control systems with control input nonlinearities of sector type
Authors: Kiyama Tsuyoshi , Hara Shinji , Iwasaki Tetsuya 
Published: October 2005

AbstractThis paper considers linear time invariant systems with sector type nonlinearities and proposes regional ℒ︁2performance analysis and synthesis methods based on the circle criterion. In particular, we consider the effect of non‐zero initial states and/or an ℒ︁2disturbance inputs on the ℒ︁2norm of a selected performance output. We show that both analysis and synthesis problems can be recast as linear matrix inequality (LMI) optimization problems, where, for synthesis, the outputs of the nonlinear elements are assumed available for control. Moreover, it is shown when the circle criterion does or does not help to improve the performance bound in robust control synthesis when compared with the existing linear analysis method. Copyright © 2005 John Wiley & Sons, Ltd.
Emancipatory accounting and sustainable development: a Gandhian–Vedic theorization of experimenting with truth
Authors: Saravanamuthu Kala 
Published: October 2005

AbstractMargaret Thatcher and Ronald Reagan implemented Hayek's market economics by manipulating macro‐structural forces. It is argued here that the culture of sustainable development appears to be disseminating in the opposite way: it is gradually permeating through from concentrated pockets of practices to its surrounding communities. The difference in diffusion patterns should be reflected in proposed formulations of emancipatory accounting frameworks: emancipatory accounting should allow for moral development of the individual (by caring for the needs of the other). It becomes another vehicle for engaging in stakeholder dialogue about the meaning and implications of sustainable development. The defining characteristics of this emancipatory accounting framework are as follows: its definition of sustainability should transcend the narrow interpretation of individual property rights (that restricts responsibility for the other); it should engender moral development because of ambiguity over terminology; it should socialize the process of risk management as an integral part of balancing resource and economic sustainability. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
Model‐based CD–SEM metrology at low and ultralow landing energies: implementation and results for advanced IC manufacturing
Authors: Gorelikov Dmitry V. , Remillard Jason , Sullivan Neal T. , Davidson Mark 
Published: October 2005

AbstractCritical Shape Metrology (CSM), a Critical Dimension Scanning Electron Microscope (CD‐SEM)‐based technique that extracts accurate feature shape information from images obtained during routine in‐line wafer inspection as a means of minimizing measurement bias, is described and explored experimentally. CSM uses intensity profiles from CD‐SEM images of known materials that are compared in real time to profiles contained in an off‐line generated Monte Carlo SEM simulation library. The library of intensity waveforms spans the range of expected geometric feature shapes and material compositions. Extensive comparison of CSM results to accepted reference measurement system measurements using Critical Dimension Atomic Force Microscopes, cross‐sectional SEMs and Focused Ion Beams are made. Agreement of the CSM method to each of these is shown to be better than 1% or within experimental uncertainty and significantly better agreement than traditional CD metrology algorithms. Copyright © 2005 John Wiley & Sons, Ltd.
Calculations of stopping powers of 100 eV to 30 keV electrons in 10 elemental solids
Authors: Tanuma S. , Powell C. J. , Penn D. R. 
Published: October 2005

AbstractWe present calculated electron stopping powers (SPs) for 10 elemental solids (Al, Si, Cr, Ni, Cu, Ge, Pd, Ag, Pt, and Au). These calculations were made for electron energies between 100 eV and 30 keV, and were obtained using the same basic algorithm as that employed in our previous calculations of electron inelastic mean free paths. We present comparisons of these results with measured values, with results of other calculations, with the nonrelativistic Bethe SP equation, and with the empirical modification of the Bethe equation by Joy and Luo. We find generally satisfactory agreement of our calculated SPs with measured values for some solids (Ni, Cu, Pd, and Pt) and limited agreement for others (Al, Si, Cr, Ge, and Ag). Our SPs for Al, Cu, Ag, and Au are systematically greater than those calculated by Ashley by up to 33% for E < 10 keV; these differences are associated with an exchange correction made in Ashley's calculations, but not in ours. We find close agreement between our SPs for Al, Si, and Cu and those calculated by Fernandez‐Varea et al. who included an exchange correction; larger differences, however, were found for Au. As expected, our calculated SPs agree with values from the Bethe equation only for energies above 10 keV (for Z ≤ 32) and about 30 keV for Z ≥ 46. Satisfactory agreement is found between our SPs and values from the Joy and Luo equation for Al, Si, Cr, Ni (for energies above 1 keV), Cu, and Ge but there is less agreement for Pd and appreciable disagreement for Au. We present an analysis of our calculated SPs for Al that show why the Bethe equation is not expected to be valid unless the electron energy is larger than about 10 keV. Copyright © 2005 John Wiley & Sons, Ltd.
Simulation of electron spectra for surface analysis (SESSA): a novel software tool for quantitative Auger‐electron spectroscopy and X‐ray photoelectron spectroscopy
Authors: Smekal Werner , Werner Wolfgang S. M. , Powell Cedric J. 
Published: October 2005

AbstractA description of a new NIST database for quantitative Auger‐electron and X‐ray photoelectron spectroscopy (AES/XPS) is given: Simulation of Electron Spectra for Surface Analysis (SESSA). This database contains extensive sets of data for the physical quantities relevant to AES and XPS. The internal databases are linked to a user interface via a small expert system that allows a user to automatically retrieve data needed for a specific practical application. SESSA can simulate AES and XPS spectra for a multilayered thin‐film sample for measurement conditions specified by the user. Experimental information needed by SESSA is entered via an interface that matches the settings of AES/XPS instrumentation. The structure of SESSA is described together with information on special features, unique capabilities, and sources of the physical data. Examples of practical applications of SESSA for angle‐resolved XPS on Al and Si samples, determination of the depth distribution function in XPS, and the use of empirical peak shapes for spectrum simulation are given. These and other applications are contained in SESSA in the form of tutorial files with command‐language statements that can be loaded into SESSA and modified as necessary for similar simulations. Copyright © 2005 John Wiley & Sons, Ltd.
Experimental determination of electron inelastic mean free paths in 13 elemental solids in the 50 to 5000 eV energy range by elastic‐peak electron spectroscopy
Authors: Tanuma S. , Shiratori T. , Kimura T. , Goto K. , Ichimura S. , Powell C. J. 
Published: October 2005

AbstractWe have determined electron inelastic mean free paths (IMFPs) in C (graphite), Si, Cr, Fe, Cu, Zn, Ga, Mo, Ag, Ta, W, Pt and Au by elastic‐peak electron spectroscopy (EPES) using Ni as a reference material for electron energies between 50 and 5000 eV. These IMFPs could be fitted by the simple Bethe equation for inelastic electron scattering in matter for energies from 100 to 5000 eV. The average root‐mean‐square (RMS) deviation in these fits was 9%. The IMFPs for Si, Cr, Fe, Cu, Ag, Ta, W, Pt and Au were in excellent agreement with the corresponding values calculated from optical data for energies between 100 and 5000 eV. While the RMS differences for graphite and Mo in these comparisons were large (27 and 17%, respectively), the average RMS difference for the other 11 elements was 11%. Similar comparisons were made between our IMFPs and values obtained from the TPP‐2M predictive equation for energies between 100 and 5000 eV, and the average RMS difference for the 13 solids was 10.7%; in these comparisons, the RMS differences for Ta and W were relatively large (26% for each). A correction for surface‐electronic excitations was calculated from a formula of Werner et al.; except for Si and Ga, the average correction was 5% for energies between 150 and 5000 eV. The satisfactory consistency between the IMFPs from our EPES experiments and the corresponding IMFPs computed from optical data indicates that the uncertainty of these IMFPs is about 11% for electron energies between 100 and 5000 eV. Similar comparisons with IMFPs from the EPES experiments of Werner et al. showed a consistency of 8% for energies between 200 and 5000 eV. Copyright © 2005 John Wiley & Sons, Ltd.
Simulation of electron spectra for surface analysis using the partial‐intensity approach (PIA)
Authors: Werner Wolfgang S. M. 
Published: October 2005

AbstractThe partial‐intensity approach for simulating electron scattering is outlined, and relevant algorithms that were introduced in the past decade are presented. This is important for understanding the signal generation and surface sensitivity for a wide variety of techniques such as X‐ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES), Auger‐photoelectron coincidence spectroscopy (APECS), elastic peak electron spectroscopy (EPES), reflection electron energy loss spectroscopy (REELS), electron probe microanalysis (EPMA), total electron yield (TEY) and the like. In particular, the so‐called trajectory‐reversal algorithm is discussed, both for emission problems (relevant for XPS, AES, and APECS) as well as for reflection problems (relevant for EPES and REELS), as this algorithm allows one to achieve enhanced efficiencies in simulations of many orders of magnitude compared to a conventional simulation. It is then shown that the simulation of the partial intensities (i.e. the number of n‐fold inelastically scattered electrons) is not only useful for simulation of model spectra but is also essential for truly quantitative interpretation of experimental spectra. Finally, the stochastic process for multiple scattering beyond the constant cross‐section approximation is treated. Using the generalized stochastic process, the above approaches can be extended to techniques such as EPMA, TEY and the like in a straightforward way. Illustrative examples are given for the topics mentioned above. Copyright © 2005 John Wiley & Sons, Ltd.
Shape‐from‐shading and simulation of SEM images using surface slope and curvature
Authors: Seeger Adam , Haussecker Horst 
Published: October 2005

AbstractWe have developed an alternative approach to Monte Carlo simulation for simulating SEM images, which is several orders of magnitude faster to compute, simulating an image in a fraction of a second. This approach also enables one to solve the inverse problem of reconstructing surface topography from SEM images within minutes to hours. Our method is limited to surfaces that are height fields and that are composed of only a single material. Also, we assume there are no charging affects and that the shading of the surface is rotation invariant (no detector asymmetry).We represent the input surface to our simulator as a height image with the same resolution as the desired SEM image. An SEM image is simulated from the height image by first convolving it with each of a set of filter kernels. Each of these filter kernels extracts local information about slope and curvature at different scales, and the resulting filtered images are combined to produce the simulated image.We fit our model to examples of height images and corresponding SEM images that are either generated synthetically using the Monte Carlo method or acquired from an actual SEM. In the case of real SEM images, the corresponding height image must be either known from design data or measured independently (e.g. using an AFM). Copyright © 2005 John Wiley & Sons, Ltd.
Kinetic Monte Carlo simulation of monolayer gold film growth on a graphite substrate
Authors: Claassens C. H. , Terblans J. J. , Hoffman M. J. H. , Swart H. C. 
Published: October 2005

AbstractThe growth process of a gold thin film, in the sub‐monolayer region, on a graphite substrate is studied by means of kinetic Monte Carlo simulations. Four different kinetic processes are considered, namely, atom deposition, diffusion, evaporation and island nucleation. Close attention is paid to the relationship between the substrate temperature, deposition rate and interaction between neighbouring atoms. The interaction potential between the gold atoms is described by the Sutton–Chen potential, while a modified Lennard‐Jones potential is utilized for the gold–carbon interaction. The results indicate that the gold islands become more compact and dense at higher temperatures, whereas a more fractal growth pattern was observed at the lower‐temperature regime. Conclusions are drawn on the dependence of the island shape and density on both the substrate temperature and deposition rate. Some reference is made to experimental results. Copyright © 2005 John Wiley & Sons, Ltd.
Determination of the electron inelastic mean free path in solids from the elastic electron backscattering intensity
Authors: Jablonski A. 
Published: October 2005

AbstractThe inelastic mean free path (IMFP) of electrons in solids is an important parameter needed for quantitative applications of electron spectroscopies: X‐ray photoelectron spectroscopy and Auger electron spectroscopy (AES). The IMFP values published for compounds or alloys are rather limited, and in general case, the predictive formulas must be used. Unfortunately, accuracy of these formulas may be rather low in some cases. There is an obvious need for a simple method that conveniently provides the IMFP values for a studied solid. Such conditions are satisfied by the method that makes it possible to derive the IMFP values from the measured elastic backscattering probability. The present report contains a concise introduction to this method; the main features of such an approach are briefly reviewed and discussed. The method, with some caution, can be applied to any solid, although the conducting or the semiconductor samples are recommended to avoid charging effects. In contrast with the method involving deposition of overlayers, the IMFP values derived from the elastic backscattering intensity are in agreement with the definition supported by American Society for Testing and Materials (ASTM). The measurements can be made using typical electron spectrometers in situ for samples submitted to other studies. Finally, the measurements are nondestructive. The main problem of this method is the complexity of the theoretical model describing multiple electron scattering events in the solid. To facilitate calculations, an extensive user‐friendly software packet, EPES has been developed. One of the functions of this packet is to determine, from the Monte Carlo (MC) simulations, the so‐called calibration curve, i.e. the dependence of the backscattering probability on the input value of the IMFP. Calculations can be performed for any experimental configuration, and for electron energies ranging from 50 to 10 000 eV. The theoretical model requires knowledge of the total and differential elastic scattering cross sections (DCS). These parameters can be imported from all versions of the NIST Database 64. Copyright © 2005 John Wiley & Sons, Ltd.
Influence of the Heating Rate on the Pasting Properties of Various Flours
Authors: Mariotti Manuela , Zardi Marta , Lucisano Mara , Pagani Maria Ambrogina 
Published: October 2005

AbstractViscoamylographic tests were carried out on six commercial flour samples, three wheat flours (WF), two semolinas (S) and one rice flour (RF), using the Brabender Micro Visco‐Amylo‐Graph (MVA). The slurries were subjected to a definite temperature profile (30°C‐95°C, 95°C×30 min, 95°C‐50°C, 50°C×30 min), stirring at 250 min−1 and using a 300 cm·gf cartridge and recording the viscosity (in Brabender Units, BU) as a function of temperature and time. The aim of this work was to evaluate the influence of different heating rates (1.5, 3.0, 5.0, 7.5, 10.0°C/min) on the pasting properties of the various flours. The peak viscosity of WFs and Ss increased when high heating rates were applied, while the RF showed similar pasting properties independently of the heating rate. These behaviours were mainly ascribed to the different molecular organisation of the starch granules, responsible of different swelling and gelatinising extents, and also to a different kinetic of alpha‐amylase inactivation according to the heating rate applied. The key role of the alpha‐amylase activity in controlling the pasting viscosity of the different samples was demonstrated by the viscoamylographic test performed in the presence of silver nitrate as enzyme inhibitor.