bluuebunny/crossref_metadata_2025_split huggingface dataset:
Crystal structure, thermal analysis and IR spectroscopy investigations of N, N‐dimethyl‐1,3‐propanediammonium monohydrogenmonophosphate trihydrate
Authors: Chtioui A. , Jouini A. 
Published: October 2003

AbstractA new organic monohydrogenmonophosphate (C5H16N2)HPO4.3H2O (abbreviate as MPAP) is prepared by reacting H3PO4 with N, N‐dimethyl‐1,3‐propanediamine. This compound crystallizes in the orthorhombic crystal system, space group Pca21. Unit cell parameters are a % 8.1445(1) Å, b % 11.7734(2) Å, c % 12.9021(2) Å, with, Z % 4 and ρm % 1.31 g cm−3. The structure was solved, using the direct methods and refined against F2 to a reliability R factor of 0.0257. Three types of hydrogen bonds participate to the structural cohesion: O(P)—H…O, O(W)—H…O and N—H…O. The first one connects HPO4 groups in infinite chains. This organization of the phosphoric groups creates voids in which are located the water molecules which are themselves connected by the second type of hydrogen bonds to the adjacent phosphoric groups that lead to a typical layer organization of a polyanion [HPO4.(H2O)3 ]2n−n. The third hydrogen bond type is responsible for the cohesion between the two‐dimensional polyanions. Thus, a framework in a threedimensional way is then created. The thermal decomposition of MPAP shows a large endothermic effect corresponding to the elimination of the water molecules and a set of endotherms which are probably due to the evolution of ammonia from the structure and the decomposition. The title compound was also characterized by IR spectroscopy, the interpretation of the spectra is based on theoretical analyses and literature data. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Self‐assembly synthesis and structure of mono‐ and di‐nuclear uranyl complex
Authors: Lu Sheming , Ke Yanxiong , Li Jianmin , Zhou Shuxi , Wu Xintao , Du Wenxin 
Published: October 2003

AbstractMixing the malonate (mal), 4,4′‐bipyridine, UO2(CH3COO)2 · 2H2O in different solvent condition gets two compounds (bpy)2(H2bpy)[UO2(mal)2(μ‐H2O)] · 8H2O (1) and (H2bpy)[UO2(mal)2] · 2H2O (2). Both complexes contain seven‐coordinated pentagonal bipyramidal uranium center. Crystal 1 is mononuclear structure and crystal 2 contains dinuclear [(UO2)2(mal)2(μ2‐mal)2]4‐ subunit. Particularly, Crystal 2 forms the twodimensional supramolecular topology by hydrogen bonds. The sheet constructs from two sorts of chamber, of which the larger one has two water molecular guests. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The salt of l‐prolinium picrate
Authors: Min Jin Zhi , Jiang Pan Yuan , Lin Hu Mao , Shen Liang , Chao Li Mei 
Published: October 2003

AbstractA crystalline salt of prolinium picrate, C11H12N4O9, has been prepared and characterized by X‐ray crystallography. The salt crystallizes in orthorhombic space group P212121 with a = 6.325(1)Å, b = 9.269(1)Å, c = 24.379(4)Å, V = 1429.4(5)Å3, Z = 4. In the title salt, the picrate and prolinium ion are held by different bifurcated hydrogen bonds of N‐H—O type, and stablized by bifurcated hydrogen bonds of CH—O type. There exists a competion between hydrogen bonds and π–π stacking in determining the title crystal. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
A Bifunctional Electrocatalyst Containing Tris(2,2′‐bipyridine) Ruthenium(II) and 12‐Molybdophosphate Bulk‐Modified Carbon Paste Electrode
Authors: Wang Xiu‐Li , Han Zheng‐Bo , Wang En‐Bo , Zhang Hong , Hu Chang‐Wen 
Published: October 2003

AbstractThe electroactive composite containing tris(2,2′‐bipyridine) ruthenium(II) and 12‐molybdophosphate (RuPMo12) was synthesized and first used as a bifunctional electrocatalyst to fabricate a chemically bulk‐modified carbon paste electrode (RuPMo12‐CPE) by direct mixing. The electrochemical behavior of the RuPMo12‐CPE was studied by cyclic voltammetry. The RuPMo12‐CPE presents good electrocatalytic activity not only toward the reduction of hydrogen peroxide and bromate, which is attributed to the function of molybdophosphate, but also toward the oxidation of arsenite, which is primarily attributed to the function of tris(2,2′‐bipyridine) ruthenium(II). The remarkable advantage of the RuPMo12‐CPE is its good stability owing to the insolubility of RuPMo12 and reproducibility of surface renewal.
Ni(II)cyclam Catalyzed Reduction of CO2 – Towards a Voltammetric Sensor for the Gas Phase
Authors: Jacquinot P. , Hauser P. C. 
Published: October 2003

AbstractThe detection of CO2 in the gas phase is possible in presence of oxygen with an amalgamated Au‐poly(tetrafluoroethylene) gas diffusion electrode and an internal electrolyte solution containing Ni(II)cyclam. For concentrations between 0.1 to 1% the electrochemical cell has a sensitivity of 3.58 mA %−1 and the detection limit is 500 ppm. In preliminary experiments at rotating disk electrodes the optimum pH‐range was found to be between 3.5 to 6 and a selectivity ratio of the catalyst for CO2/H+ of 5 : 1 could be determined. The relationship between reduction current and the square root of the angular speed is linear, indicating that the electrochemical process is limited by diffusion of CO2. Tl and Pb are presented as alternative electrode materials at which the Ni(II)cyclam catalyzed reduction of CO2 can be observed. Problems arise from fouling effects at the sensing electrode and a non‐linearity of the calibration plot at higher concentrations.
Estimating common trends in multivariate time series using dynamic factor analysis
Authors: Zuur A. F. , Fryer R. J. , Jolliffe I. T. , Dekker R. , Beukema J. J. 
Published: October 2003

AbstractThis article discusses dynamic factor analysis, a technique for estimating common trends in multivariate time series. Unlike more common time series techniques such as spectral analysis and ARIMA models, dynamic factor analysis can analyse short, non‐stationary time series containing missing values. Typically, the parameters in dynamic factor analysis are estimated by direct optimization, which means that only small data sets can be analysed if computing time is not to become prohibitively long and the chances of obtaining sub‐optimal estimates are to be avoided. This article shows how the parameters of dynamic factor analysis can be estimated using the EM algorithm, allowing larger data sets to be analysed. The technique is illustrated on a marine environmental data set. Copyright © 2003 John Wiley & Sons, Ltd.
Nutritional ecology and diachronic trends in Paleolithic diet and health
Authors: Hockett Bryan , Haws Jonathan 
Published: October 2003

AbstractModern nutritional studies have found that diverse diets are linked to lower infant mortality rates and longer life expectancies in humans. This is primarily because humans require more than fifty essential nutrients for growth and cell maintenance and repair; most of these essential nutrients must come from outside food sources rather than being manufactured by the body itself; and a diversity of food types is required to consume the full suite of essential nutrients necessary for optimal human health. These principles and their related affects on human adaptations and demography are the hallmarks of a theoretical paradigm defined as nutritional ecology. This essay applies concepts derived from nutritional ecology to the study of human evolution. Principles of nutritional ecology are applied to the study of the Middle‐to‐Upper Paleolithic transition in order to broadly illustrate the interpretive ramifications of this approach. At any stage in human evolution, those hominid populations that chose to diversify their subsistence base may have had a selective advantage over competitors who restricted their diet principally to one food type, such as terrestrial mammals.
Evolutionary ecology, sexual conflict, and behavioral differentiation among baboon populations
Authors: Henzi Peter , Barrett Louise 
Published: October 2003

AbstractA central assumption of baboon socio‐ecological models is that all populations have the same capacity to react to different environments. The burden of our argument is that this assumption needs to be reconsidered. Data suggest not only that hamadryas, but chacma as well, differ in interesting ways from the stock baboon model that has been derived, in the main, from earlier work on anubis and cynocephalus. Although environmental factors are behind these differences, much of their influence is a consequence of their effect on restricted ancestral populations, where selection for appropriate responses to the social challenges set by local conditions now constrains the nature of individual responses to contemporary environments. Available genetic evidence suggess a southern African origin for Papio at a time when climatic conditions were certainly no better than they are now and when temperatures, if nothing else, were probably lower. In light of this, a reconstruction of how climate has structured the sexual conflict between males and female charcma, which itself hinges on infanticide, can help explain not only the East African pattern, but also how the apparently anomalous hamadryas pattern has been derived.
Developments in research concerning Mesozoic–Tertiary Tethys and neotectonics in the Isparta Angle, SW Turkey
Authors: F. Robertson Alastair H. , Poisson André , Akinci Ömer 
Published: October 2003

AbstractThe Isparta Angle has played a critical role in the development of concepts concerning the tectonic evolution of the Mesozoic–Tertiary Neotethys in the Eastern Mediterranean region. Following early regional studies, mainly by the Mineral Research and Exploration Institute of Turkey (MTA), during the 1960s and 1970s, a French team mapped the area and confirmed a regional tectonostratigraphy of three great allochthonous systems of mainly Mesozoic–Early Tertiary age, termed the Antalya, Lycian and Hoyran‐Beyşehir‐Hadım nappes. During the 1970s and 1980s a British group studied the Neotethyan evolution of what they termed the Antalya Complex, utilizing knowledge of plate tectonic processes. Throughout the 1970s and 1980s MTA systematically remapped the area at 1:25 000 scale. The root zone of the Antalya allochthon was either a southerly Neotethys, within and to the south of the Isparta Angle, or a northerly Neotethys, many hundreds of kilometres to the north. The southerly origin is nowadays favoured but some questions remain. Attention focused in the 1990s until present to the post‐collisional, neotectonic evolution of the Isparta Angle and its links with the neighbouring Mediterranean Sea. Here, we trace the development of research and the ongoing debates concerning alternative tectonic concepts used to explain the evolution of the Isparta Angle from Mesozoic to Recent time. We conclude by outlining several tectonic models for the evolution of the Antalya allochthon within a southerly Neotethys that require to be tested by future field studies. Copyright © 2003 John Wiley & Sons, Ltd.
New insights on the Antalya Nappes in the apex of the Isparta Angle: the Isparta Çay unit revisited
Authors: Vrielynck Bruno , Bonneau Michel , Danelian Taniel , Cadet Jean‐Paul , Poisson André 
Published: October 2003

AbstractThe Isparta Çay unit was defined in the valley of the Isparta Çay (river) as one of the units that constitutes the Antalya Nappes. Situated structurally between the Bey Dağları autochthon and the Miocene neo‐autochthon, the Isparta Çay unit provides decisive arguments with respect to the timing of emplacement of deep basinal units, cropping out in the central part of the Isparta Angle, as well as for a model of reconstruction of the Pamphylian Basin, located to the south of the Taurus belt. The Isparta Çay unit (previously named ‘Isparta Çay formation’) consists of a pile of thrust sheets all of which display the following basic sedimentary sequence: Triassic marls and sandstones containing plant remains and limestones with Halobia, overlying Jurassic to Cretaceous deep‐sea sedimentary rocks (radiolarites). Detailed mapping, combined with new and revised stratigraphic data, confirms the existence of a very complex pile of tectonic, rather thin sheets. The basic sequence is composed, from bottom to top, of the following sedimentary units: (1) marls and turbiditic sandstones rich in plant debris; (2) limestones interbedded with marls and; (3) regularly‐bedded cherty limestones. These three lower units contain rather abundant fossils (i.e. Halobia and ammonites) and are Triassic in age: (4) lenticular calcareous breccia in which Middle Jurassic foraminifera are found; (5) radiolarites, green and then red, including lenticular beds of reworked calcareous sands (now dolomitized and/or silicified). The radiolarians from the red radiolarites establish a Jurassic to Early Cretaceous age and; (6) red silts and clays with interbedded calcareous breccia, which are probably Cretaceous in age. The total thickness of the basic sequence as described above varies between 100 and 150 m, depending on the thickness of the lenticular breccia intercalations.Such a sequence is frequent in the Antalya Complex as one of the deep basinal sequences. It has been interpreted as one sequence expelled from the Pamphylian Basin, located between the Anamas–Akseki platform (Western Taurus) to the NE, and the Bey Dağları platform to the SW. The age of the radiolaritic sequences of the Antalya Nappes, extended to all the units of SW Turkey, is discussed. Copyright © 2003 John Wiley & Sons, Ltd.
New data concerning the age of the Aksu Thrust in the south of the Aksu valley, Isparta Angle (SW Turkey): consequences for the Antalya Basin and the Eastern Mediterranean
Authors: Poisson André , Wernli Roland , Saǧular E. Kemal , Temi̇z Haluk 
Published: October 2003

AbstractPliocene sediments in the Aksu valley of the Antalya Neogene basin, located in the central part of the Isparta Angle, are shown to have transgressed a palaeovalley which resulted from deep erosion, probably during a sea‐level lowstand related to the Messinian salinity crisis. The southern part of the Pliocene Aksu Basin exhibits shallow, open‐marine deposits bordered by reefal limestones to the east. The dominant facies are marls and silts, which contain an abundant fauna of molluscs, foraminifera and nannoplankton of Early to Late Pliocene age. The northern part of the basin corresponds to the infill of a canyon (200 m deep) and environs by green marls overlain by massive conglomerates. The marls yielded a microfauna including nannoplankton indicative of a Mid‐Pliocene age (limit N19–N20 and NN15 and NN16). This sequence was affected by strong compression, which resulted in duplication of the succession along several flat thrust faults. Kinematic data indicate a translation towards the west and southwest, related to the regionally important Aksu Thrust. This appears to be contemporaneous with the Levant Fault system and with the thrusting in the Kyrenia Range, north Cyprus. Copyright © 2003 John Wiley & Sons, Ltd.
Origin of tufa (cool‐water carbonate) and related terraces in the Antalya area, SW Turkey
Authors: Glover Clare , Robertson Alastair H. F. 
Published: October 2003

AbstractExtensive tufa deposits covering 600 km2 of the terraced Plio‐Quaternary Antalya coastal plain were deposited from cool karstic spring waters, reaching a total thickness of up to 250 m. The tufa formed within the Aksu Basin, a large N–S‐trending half‐graben bordered by the Taurus Mountains. The tufa is exposed on two main levels: an upper terrace at c. 300 m above sea level (a.s.l.) and a lower terrace at 100–200 m a.s.l. An additional terrace is reported to be submerged offshore at −50 to −100 m below sea level. Tufa deposition was preceded by Late Pliocene regression of a shallow sea. Initial tufa deposition occurred in and around small lakes ponded by N–S extensional fault blocks. The tufa was mainly precipitated in shallow lakes, marshes and sluggish streams, resulting in complex facies associations. Radiometric dating of the lower terrace yielded ages of >600 ka (the maximum resolution of the method). A climatically favourable time for maximum tufa formation was 2.0–1.5 Ma (latest Pliocene), representing a prolonged period of cool, but seasonally variable climate. This favoured carbonate dissolution, aquifer recharge and profuse, uninterrupted spring activity. Basin‐wide tufa deposition ended when the lakes and marshes shrank. Afterwards mid‐Late Quaternary climatic conditions were unsuitable for large‐scale tufa deposition. Pre‐existing tufa was then eroded, dissolved and karstified, while terra rossa soils formed. Gradual tectonic uplift continued during Quaternary time. Glacio‐eustatic sea‐level fluctuations during the mid‐Quaternary, coupled with localized stream erosion, created the second main terrace, backed by irregular cliffs and promontories. The submarine terrace possibly formed in response to Late Quaternary sea‐level fall, followed by post‐glacial submergence and sculpting of coastal cliffs. Relatively small volumes of spring water continued to flow at different levels of the terrace system, depositing high‐energy tufa in waterfalls, cascades and areas of sloping run‐off. This tufa locally forms veneers on escarpments, gorges and cliffs eroded into the pre‐existing sub‐horizontal lacustrine/paludal tufa. Copyright © 2003 John Wiley & Sons, Ltd.
Seismic catastrophes at the ancient city of Sagalassos (SW Turkey) and their implications for seismotectonics in the Burdur–Isparta area
Authors: Sintubin Manuel , Muchez Philippe , Similox‐Tohon Dominique , Verhaert Griet , Paulissen Etienne , Waelkens MARC 
Published: October 2003

AbstractThe ancient city of Sagalassos, situated c. 10 km south of Isparta (SW Turkey), is located on the southeastern outskirts of an area affected by a number of large earthquakes (Ms > 6.0) in the last century, and where a number of seismogenic faults are identified. Archaeological relics at Sagalassos show ample evidence that the city experienced severe earthquake damage early in the sixth century AD and in the middle of the seventh century AD. This last seismic catastrophe even seems to have caused the abandonment of the city. It is postulated that the city was situated in the macroseismic epicentre, although the causative fault has not yet been identified. Based on satellite imagery, and both geological and geomorphological field evidence in the region of Sagalassos, NE–SW‐trending and ENE–WSW‐trending tectonic lines are considered as candidates for the seismogenic faults that caused the devastating earthquakes. Copyright © 2003 John Wiley & Sons, Ltd.
Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods
Authors: Del Rio Alberto , Boucekkine Abdou , Meinnel Jean 
Published: October 2003

AbstractInternal rotations of the methyl group in ortho‐substituted and 2,6‐disubstituted toluenes in their ground state have been investigated by means of various ab initio quantum chemistry methods. Computed barriers at the Hartree‐Fock (HF) level using medium sized basis sets agreed reasonably with experimental results in the case of the studied ortho‐substituted toluenes. However, this agreement worsens when using very large basis sets. Furthermore, the determination of the conformation and barriers of more weakly hindered methyl groups, that is, for 2,6‐dihalogenotoluenes or toluene itself, necessitates high level correlated computations, because of a possible failure of HF calculations in this case. Density functional theory (DFT) techniques required, in several cases, much more extended basis sets than the post‐HF Møller‐Plesset perturbation (MP2, MP4) ones, to insure the convergence of the computed barriers. Non‐negligible variations of the computed barriers when using different DFT functionals are observed for some systems. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 2093–2100, 2003
Tork: Conformational analysis method for molecules and complexes
Authors: Chang Chia‐En , Gilson Michael K. 
Published: October 2003

AbstractA conformational search method for organic molecules and bimolecular complexes is presented. The method, termed Tork, uses normal‐mode analysis in bond–angle–torsion coordinates and focuses on a key subset of torsional coordinates to identify natural molecular motions that lead the initial conformation to new energy minima. New conformations are generated via distortion along these modes and their pairwise combinations, followed by energy minimization. For complexes, special treatment is accorded to the six coordinates that specify the position and orientation of one molecule relative to the other. Tests described here show that Tork is highly efficient for cyclic, acyclic, and mixed single molecules, as well as for host–guest complexes. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1987–1998, 2003
Intraprotein electrostatics derived from first principles: Divide‐and‐conquer approaches for QM/MM calculations
Authors: Molina Pablo A. , Li Hui , Jensen Jan H. 
Published: October 2003

AbstractTwo divide‐and‐conquer (DAQ) approaches for building multipole‐based molecular electrostatic potentials of proteins are presented and evaluated for use in QM/MM calculations. One approach is a further development of the neutralization method of Bellido and Rullmann (J Comput Chem 1989, 10, 479–487) while the other is based on removing part of the electron density before performing the multipole expansion. Both methods create systems with integer charges without using charge renormalization. To determine their performance in terms of location of cuts and distance to QM region, the new DAQ approaches are tested in calculations of the proton affinity of Nζ of Lys55 in the inhibitor turkey ovomucoid third domain. Finally, the two methods are used to build a variety of MM regions, applied to calculations of the pKa of Lys55, and compared to other computational methodologies in which force field charges are employed. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1971–1979, 2003