bluuebunny/crossref_metadata_2025_split huggingface dataset:
Testing the Pairwise Additive Potential Approximation Using DFT: Coadsorption of CO and N on Rh(100)
Authors: Curulla Ferré Daniel , van Bavel Alexandre P. , Niemantsverdriet J. W. 
Published: March 2005

AbstractThe interaction between adsorbates is a key issue in surface science, because these interactions can influence strongly the properties of chemisorbed species with consequences for the thermodynamics and kinetics of surface processes. The simplest representation of adsorbate–adsorbate interactions is based on the assumption that all interactions are pairwise additive. This approach has been satisfactorily used in the modeling of temperature‐programmed desorption (TPD) spectra using both continuum and Monte Carlo methods. However, the energies estimated within the pairwise approximation have never been compared to the energies calculated using density functional theory (DFT) methods. We demonstrate that the pairwise additive potential approximation is indeed a good representation of the adsorbate–adsorbate interactions, and that we do not need to include three‐body interactions or higher‐order terms to estimate the perturbation of the adsorption energy of an adsorbate by the presence of other coadsorbates. Moreover, we show for the first time how DFT can be used to explain the desorption features that one finds in TPD experiments, thus linking the TPD desorption features with actual microscopic configurations.
Fabrication of Ultrathin Films with Large Third‐Order Nonlinear Optical Properties
Authors: Jiang Li , Lu Fushen , Chang Qing , Liu Yang , Liu Huibiao , Li Yuliang , Xu Wei , Cui Guanglei , Zhuang Junpeng , Li Xiaofang , Wang Shu , Song Yinglin , Zhu Daoben 
Published: March 2005

AbstractAn ultrathin composite film containing anionic Ag‐His complexes (His: L‐Histidine) and oppositely charged BH‐PPV was fabricated by means of the electrostatic layer‐by‐layer self‐assembly technique. UV/Vis spectra showed a continuous deposition process of Ag‐His complexes and BH‐PPV. The film structure was characterized by using small‐angle X‐ray diffraction, AFM, and SEM. The nonlinear optical properties of the ultrathin film were studied by using the Z‐scan technique with a laser duration of 8 ns at a wavelength of 532 nm. The film sample exhibited a strong nonlinear saturated absorption, with an α2 value of −3.9×10−5 m W−1 and a self‐defocusing effect with an n2 value of −4.78×10−12 m2 W−1.
Complexes and Clusters of Water Relevant to Atmospheric Chemistry: H2O Complexes with Oxidants
Authors: Sennikov Petr G. , Ignatov Stanislav K. , Schrems Otto 
Published: March 2005

AbstractExperimental observations and data from quantum chemical calculations on complexes between water molecules and small, oxygen‐containing inorganic species that play an important role as oxidants in the atmosphere (O(1D), O(3P), O2(X3Σg), O2(b1Σg+), O3, HO, HOO, HOOO, and H2O2) are reviewed, with emphasis on their structure, hydrogen bonding, interaction energies, thermodynamic parameters, and infrared spectra. In recent years, weakly bound complexes containing water have increasingly attracted scientific attention. Water in all its phases is a major player in the absorption of solar and terrestrial radiation. Thus, complexes between water and other atmospheric species may have a perceivable influence on the radiative balance and contribute to the greenhouse effect, even though their concentrations are low. In addition, they can play an important role in the chemistry of the Earth's atmosphere, particularly in the oxidation of trace gases. Apart from gas‐phase complexes, the interactions of oxidants with ice surfaces have also received considerable advertency lately due to their importance in the chemistry of snow, ice clouds, and ice surfaces (e.g., ice shields in polar regions). In paleoclimate—respectively paleoenvironmental—studies, it is essential to understand the transfer processes from the atmosphere to the ice surface. Consequently, special attention is being paid here to the intercomparison of the properties of binary complexes and the complexes and clusters of more complicated compositions, including oxidants adsorbed on ice surfaces, where ice is considered a kind of large water cluster. Various facts concerning the chemistry of the Earth's atmosphere (concentration profiles and possible influence on radical reactions in the atmosphere) are discussed.
Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion
Authors: Milián Begoña , Pou‐Amérigo Rosendo , Merchán Manuela , Ortí Enrique 
Published: March 2005

AbstractThe low‐lying electronic states of tetracyanoethylene (TCNE) and its radical anion were studied using multiconfigurational second‐order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The results obtained yield a full interpretation of the electronic absorption spectra, explain the spectral changes undergone upon reduction, give support to the occurrence of a bound excited state for the anionic species, and provide valuable information for the rationalization of the experimental data obtained with electron transmission spectroscopy.
Large eddy simulation of compressible turbulence using high‐resolution methods
Authors: Hahn M. , Drikakis D. 
Published: March 2005

AbstractThe paper presents a numerical investigation of high‐resolution schemes for solving the compressible Euler and Navier–Stokes equations in the context of implicit large eddy simulation (ILES), also known as monotone integrated LES (MILES). We have employed three high‐resolution schemes: a flux vector splitting (FVS), a characteristics‐based (Godunov‐type) and a hybrid total variation diminishing (TVD) scheme; and carried out computations of: (i) decaying turbulence in a triply periodic cube and (ii) compressible flow around open cavities for low and high Reynolds numbers, at transonic and supersonic speeds. The decaying turbulence simulations show that all high‐resolution schemes employed here provide plausible solutions without adding explicit dissipation with the energy spectra being dependent on the numerics. Furthermore, the ILES results for cavity flows agree well with previously published direct numerical simulations and experimental data. Copyright © 2004 John Wiley & Sons, Ltd.
Triage using HPV‐testing in persistent borderline and mildly dyskaryotic smears: Proposal for new guidelines
Authors: Bais Aagje G. , Rebolj Matejka , Snijders Peter J.F. , de Schipper Frits A. , van der Meulen Dries A.J. , Verheijen René H.M. , Voorhorst Feja , van Ballegooijen Marjolein , Meijer Chris J.L.M. , Helmerhorst Theo J.M. 
Published: March 2005

AbstractIn the Netherlands 2% of cervical smears in the cervical cancer screening program are read as borderline or mildly dyskaryotic cytology (BMD smear). Only in about 10% of these women a high‐grade CIN lesion (CIN II–III) is present; therefore referral is for the majority unnecessary. In our study triage with high‐risk HPV (hrHPV) testing was used to identify women at risk for development of high‐grade CIN lesions after a repeat BMD smear. A “wait‐and‐see” period was incorporated allowing clearance of HPV and regression of the lesion. Women with a low‐grade lesion, irrespective of their HPV status, were monitored at 12 months; women with a high‐grade lesion were monitored at 6 and 12 months. Fifty‐one of the 105 women (49%) were hrHPV negative at baseline; none of them showed progression of the lesion within the first year of follow‐up (NPV 100%). High‐grade CIN was present in 1 patient who was HPV negative at baseline (2%); she demonstrated regression after 12 months. Nineteen of the hrHPV positive women (35%) demonstrated a high‐grade CIN lesion at baseline and 3 cleared hrHPV after 6 months, with a subsequent regression of CIN. Ten women remained hrHPV positive with persistence of high‐grade CIN and were eventually treated. At baseline, 35 hrHPV positive women demonstrated a low‐grade lesion, 19 remained hrHPV positive after 12 months and 5 developed high‐grade CIN. Sixteen out of the 35 cleared the hrHPV infection without progression of the lesion. In conclusion, triage, using hrHPV testing for women with persistent BMD cytology, can select women who are not at risk for development of high‐grade CIN. We recommend return to the screening program without referral for colposcopic examination if hrHPV is absent. For hrHPV positive women, a repeat hrHPV test after another 6 months is suggested. Referral is only required if persistence of hrHPV is established. © 2005 Wiley‐Liss, Inc.
Epigenetic silencing of the imprinted gene ZAC by DNA methylation is an early event in the progression of human ovarian cancer
Authors: Kamikihara Tetsuya , Arima Takahiro , Kato Kiyoko , Matsuda Takao , Kato Hidenori , Douchi Tsutomu , Nagata Yukihiro , Nakao Mitsuyoshi , Wake Norio 
Published: March 2005

AbstractZAC is a paternally expressed, imprinted gene located on chromosome 6q24, within a region known to harbor a tumor suppressor gene for several types of neoplasia, including human ovarian cancer (HOC). We have failed to identify genetic mutations in the ZAC gene in tumor material. Many imprinted genes contain differentially allele‐specific‐methylated regions (DMR) and harbor promoter activity that is regulated by the DNA methylation. Aberrant DNA methylation is a common feature of neoplasia and changes in DNA methylation at the ZAC locus have been reported in some cases of HOC. We investigated the DNA methylation and ZAC mRNA expression levels in a larger sample of primary HOC material, obtained by laser capture microdissection. ZAC mRNA expression was reduced in the majority of samples and this correlated with hypermethylation of the ZAC‐DMR. Treatment of hypermethylated cells lines with a demethylating agent restored ZAC expression. Our studies indicate that transcriptional silencing of ZAC is likely to be caused by DNA methylation in HOC. Forced expression of ZAC resulted in a reduction in proliferation and marked induction of apoptotic cell death. The ZAC‐mediated apoptosis signal is p53‐independent and eliminated by inhibitors of caspase 3, 8 and 9. Reduced expression of ZAC would therefore favor tumor progression. As there were no significant differences in either DNA methylation or expression of ZAC mRNA between localized and advanced tumors, our data indicates that loss of ZAC is a relatively early event in HOC. (Supplementary material for this article can be found on the International Journal of Cancer website at http://www.interscience.wiley.com/jpages/0020‐7136/suppmat/index.html.) © 2005 Wiley‐Liss, Inc.
Mucin‐depleted foci have β‐catenin gene mutations, altered expression of its protein, and are dose‐ and time‐dependent in the colon of 1,2‐dimethylhydrazine‐treated rats
Authors: Femia Angelo Pietro , Bendinelli Benedetta , Giannini Augusto , Salvadori Maddalena , Pinzani Pamela , Dolara Piero , Caderni Giovanna 
Published: March 2005

AbstractMucin‐depleted foci (MDF) are purported preneoplastic lesions that can be easily visualized in the unsectioned colon of carcinogen‐treated rats stained with high‐iron diamine alcian blue (HID‐AB). In F344 rats treated twice with 150 mg/kg of 1,2‐dimethylhydrazine (DMH) and sacrificed after 5, 9, 13 and 28 weeks, MDF increased over time from 5 to 13 weeks, whereas they decreased at 28 weeks, when tumors appear. MDF multiplicity (crypts/MDF) linearly increased with time. Increasing doses of DMH (100, 150 and 200 mg/kg × 2 times) caused a dose‐related increase in MDF. Mutations in Ctnnb1 gene codifying for β‐catenin were identified with PCR amplification and direct sequencing in 6/15 tumors (40%), 7/28 MDF (25%) and 2/27 (7%) aberrant crypt foci (ACF) identified in HID‐AB‐stained colon. All mutations in tumors and MDF caused amino acid substitution, while one mutation in ACF was silent. β‐catenin detected at membrane level by immunohistochemistry was markedly reduced in MDF and tumors and, to a lesser extent, in ACF identified with HID‐AB. By contrast, nuclear localization of β‐catenin was significantly increased in MDF and tumors, while no variation was observed in ACF. β‐catenin cytoplasmic expression was also significantly increased in MDF and tumors but to a lesser extent in ACF. In conclusion, MDF are induced dose‐dependently by DMH, increase in size with time, have mutations in the β‐catenin gene and marked alterations in β‐catenin cellular localization. Since all these phenomena are considered specific steps for colon tumorigenesis, these results further support the hypothesis that MDF are cancer precursors and can be proposed as endpoints in short‐term carcinogenesis experiments. © 2005 Wiley‐Liss, Inc.
Theoretical study for the reaction of CH3OCl with Cl atom
Authors: He Hong‐Qing , Liu Jing‐Yao , Li Ze‐Sheng , Sun Chia‐Chung 
Published: March 2005

AbstractA direct dynamics method is employed to study the kinetics of the multiple channel reaction CH3OCl + Cl. The potential energy surface (PES) information is explored from ab initio calculations. Two reaction channels, Cl‐ and H‐abstractions, have been identified. The optimized geometries and frequencies of the stationary points and the minimum‐energy paths (MEPs) are calculated at the MP2 level of theory using the 6‐311G(d, p) and cc‐pVTZ basis sets, respectively. The single‐point energies along the MEPs are further refined at the G3(MP2)//MP2/6‐311G(d, p), G3//MP2/6‐311G(d, p), as well as by the multicoefficient correlation method based on QCISD (MC‐QCISD) using the MP2/cc‐pVTZ geometries. The enthalpies of formation for the species CH3OCl and CH2OCl are calculated via isodesmic reactions. The rate constants of the two reaction channels are evaluated by using the variational transition‐state theory over a wide range of temperature, 220–2200 K. The calculated rate constants exhibit the slightly negative temperature dependence and show good agreement with the available experimental data at room temperature at the G3(MP2)//MP2/6‐311G(d, p) level. The present calculations indicate that the two channels are competitive at low temperatures while H‐abstraction plays a more important role with the increase of temperature. The calculated k1a/k1 ratio of 0.5 at 298 K is in general agreement with the experimental one, 0.8 ± 0.2. The high rate constant for CH3OCl + Cl shows that removal by reaction with Cl atom is a potentially important loss process for CH3OCl in the polar stratosphere. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 642–650, 2005
Collision‐induced fragmentation of negative ions from N‐linked glycans derivatized with 2‐aminobenzoic acid
Authors: Harvey David J. 
Published: March 2005

AbstractN‐Linked glycans from bovine ribonuclease B, chicken ovalbumin, bovine fetuin, porcine thyroglobulin and human α1‐acid glycoprotein were derivatized with 2‐aminobenzoic acid by reductive amination and their tandem mass spectra were recorded by negative ion electrospray ionization with a quadrupole time‐of‐flight mass spectrometer. Derivatives were also prepared from 2‐amino‐5‐methyl‐ and 2‐amino‐4,5‐dimethoxybenzoic acid in order to confirm the identity of fragment ions containing the reducing terminus. Major fragments from the [M − H]− ions from the neutral glycans retained the derivative (Y‐type cleavages) and provided information on sequence and branching. Other major fragments were products of A‐type cross‐ring cleavages giving information on antenna structure. Singly doubly and triply charged ions were formed from sialylated glycans. They produced major fragments by loss of sialic acid and a series of singly charged ions that were similar to those from the neutral analogues. Doubly charge ions were also produced by the neutral glycans and were fragmented to form product ions with one and two charges. Again, the fragment ions with a single charge were similar to those from the singly charged parents, but branching information was less obvious because of the occurrence of more abundant ions produced by multiple cleavages. Detection limits were around 200 fmol (3 : 1 signal‐to‐noise ratio). Copyright © 2005 John Wiley & Sons, Ltd.
Inhibition of polyphenol oxidase obtained from various sources by 2,3‐diaminopropionic acid
Authors: Arslan Oktay , Doğan Serap 
Published: March 2005

AbstractThis paper reports for the first time the inhibition of the catecholase activities of mushroom, artichoke (Cynara scolymus L) and Ocimum basilicum L polyphenol oxidase by 2,3‐diaminopropionic acid. Polyphenol oxidases from artichoke and O basilicum L were purified by ammonium sulfate precipitation, dialysis and a Sepharose 4B‐L‐tyrosine‐p‐aminobenzoic acid‐affinity column. In inhibition studies, 2,3‐diaminopropionic acid showed uncompetitive inhibition for mushroom PPO using catechol and pyrogallol as substrates, competitive inhibition for O basilicum L PPO using catechol as a substrate, and uncompetitive inhibition for artichoke PPO using catechol as a substrate. Furthermore, sodium azide, which is an inhibitor of PPO, was used as an inhibitor for comparison with the inhibition potency of 2,3‐diaminopropionic acid. The highest 2,3‐diaminopropionic acid inhibition observed with O basilicum L (Ki = 0.89 mM), followed by artichoke (Ki = 1.42 mM) and mushroom (Ki = 2.47 mM), respectively. Copyright © 2005 Society of Chemical Industry
Chemical composition and nutritive value of peach palm (Bactris gasipaes Kunth) in rats
Authors: Leterme Pascal , García Maria‐Fernanda , Londoño Angela‐Maria , Rojas Miriam‐Gisela , Buldgen André , Souffrant Wolfgang‐Bernhard 
Published: March 2005

AbstractThe peach palm (Bactris gasipaes Kunth) is the starchy fruit of a palm tree widely cultivated in Central and South America. The present study aimed at determining its chemical composition and its nutritive value in rats. The average chemical composition of 17 samples was as follows: 410 g kg−1 water and, in g kg−1 of dry matter (DM), 54 g crude protein, 114 g oil, 39 g neutral detergent fibre, 716 g starch, 21 g sugars and 18 g ash. The main variability was observed for the oil (60–180 g kg−1 DM) and starch (590–780 g DM) contents. The proteins contained, on average, in g kg−1 of proteins, 49 g lysine, 13 g methionine, 19 g cysteine, 39 g threonine and 7 g tryptophan. The mineral fraction contained, per kg DM: 1.0 g Ca, 0.8 g P, 0.6 g Mg, 0.3 g Na, 44 mg Fe, 4 mg Cu and 10 mg Zn. The digestibility of four peach palm genotypes was determined in rats fed a diet composed of 350 g kg−1 of peach palm and 650 g of a control diet based on maize and soybean meal. The digestibility of DM, energy, starch and protein of peach palm alone reached, on average 91, 87, 96 and 95%, respectively. No difference was observed between varieties, except for starch (p < 0.05). On average, peach palm contained 51 g of truly digestible protein kg−1 DM and 3.691 kcal digestible energy kg−1 DM. A growth trial was also carried out for 1 month on rats (initial weight: 78 g) fed a diet containing 0, 200, 400, 600 or 800 g peach palm kg−1, at the expense of a diet composed of maize starch and casein. The growth rate of the rats decreased (p < 0.05) as the peach palm concentration increased. The growth decrease was due to a decrease (p < 0.05) in DM intake and to the lower quality of the peach palm protein. It is concluded that peach palm is mainly an energy source for humans and animals. It is poor in protein and minerals but can be consumed in large amounts. Copyright © 2005 Society of Chemical Industry
Familial cortical myoclonic tremor with epilepsy: A single syndromic classification for a group of pedigrees bearing common features
Authors: Van Rootselaar Anne‐Fleur , van Schaik Ivo N. , van den Maagdenberg Arn M.J.M. , Koelman Johannes H.T.M. , Callenbach Petra M.C. , Tijssen Marina A.J. 
Published: March 2005

AbstractFifty Japanese and European families with cortical myoclonic tremor and epilepsy have been reported under various names. Unfamiliarity with the syndrome often leads to an initial misdiagnosis of essential tremor or progressive myoclonus epilepsy. A detailed overview of the literature is lacking and is the scope of this study. Disease characteristics are adult onset, distal action tremor and myoclonus, epileptic seizures, autosomal dominant inheritance, benign course, effectiveness of antiepileptic drugs, and possibly cognitive decline. A channelopathy is hypothesized to be the basis of the disease. Despite phenotypic and genetic differences between the Japanese and European pedigrees, the clinical and electrophysiological data point toward one syndrome. To avoid confusion in literature and possible misdiagnosis of patients, we propose to use one description and suggest “familial cortical myoclonic tremor with epilepsy” (FCMTE). In addition, we put forward diagnostic criteria to give a starting point from which to conduct genetic studies. © 2005 Movement Disorder Society
Mesh and solver co‐adaptation in finite element methods for anisotropic problems
Authors: Du Qiang , Huang Zhaohui , Wang Desheng 
Published: March 2005

AbstractMesh generation and algebraic solver are two important aspects of the finite element methodology. In this article, we are concerned with the joint adaptation of the anisotropic triangular mesh and the iterative algebraic solver. Using generic numerical examples pertaining to the accurate and efficient finite element solution of some anisotropic problems, we hereby demonstrate that the processes of geometric mesh adaptation and the algebraic solver construction should be adapted simultaneously. We also propose some techniques applicable to the co‐adaptation of both anisotropic meshes and linear solvers. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2005
Expression of the interferon‐inducible chemokine IP‐10 (CXCL10), a chemokine with proposed anti‐neoplastic functions, in Hodgkin lymphoma and nasopharyngeal carcinoma
Authors: Teichmann Martina , Meyer Birgit , Beck Andreas , Niedobitek Gerald 
Published: March 2005

AbstractHodgkin lymphoma (HL) and nasopharyngeal carcinoma (NPC) are characterized by their association with Epstein–Barr virus (EBV) and an abundant infiltrate of reactive lymphoid cells. The presence of this lymphoid stroma may influence the effect of anti‐viral immunotherapy. The interferon‐inducible chemokine IP‐10 has anti‐neoplastic effects in several model systems mediated by T‐cells expressing the CXCR3 chemokine receptor. Using in situ hybridization, it is shown that IP‐10 is expressed in neoplastic cells of HL and correlates both with the mixed cellularity histotype and with EBV infection. IP‐10 expression was also detected in tumour cells of most NPCs as well as in EBV‐negative squamous cell carcinomas of the tongue. Thus, in carcinomas, IP‐10 expression showed no correlation with EBV infection. Numerous CXCR3‐positive lymphocytes were detected in the lymphoid stroma of HL and NPC, raising the possibility of a Th1‐predominant immune response in these cases. In view of the proposed anti‐neoplastic functions of IP‐10 and CXCR3‐positive lymphocytes, these findings are unexpected and raise the possibility that endogenous IP‐10 expression in the context of human tumours may not exert the anti‐tumour effects ascribed to it by in vitro experiments. Copyright © 2005 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.