bluuebunny/crossref_metadata_2025_split huggingface dataset:
Inorganic and Bio‐inorganic Chemistry in Vesicles
Authors: Mann Stephen , Skarnulis Jerome , Williams Robert J. P. 
Published: November 2013

AbstractMany bio‐inorganic reactions, especially of magnesium and calcium, take place in small vesicles. Chemistry in such small volumes has not been studied. Here we start an exploration of reactions in vesicles in order to understand the biological mechanism for the production of solids‐Such as bone. At the same time this study has generated new observations about inorganic reactions in small spaces. The products of reaction can be designed to provide new probes in electron microscopy and NMR spectroscopy or to carry drugs to locations.
Electronic Spectroscopic Studies of Ni(II)‐Substituted Blue Copper Proteins
Authors: Lum Vanessa , Gray Harry B. 
Published: November 2013

AbstractThe nickel(II) derivative of Rhus vernicifera stellacyanin has been prepared. The near‐infrared, visible, and near‐ultraviolet absorption spectra of the nickel(II) derivatives of stellacyanin and Pseudomonas aeruginosa azurin are reported. Charge transfer bands in the visible and near‐ultraviolet regions are assigned as follows: nickel(II)‐stellacyanin, 335 nm (29,900 cnr−1) (πN(his)→Ni(II)), 410 nm (24,400 cm−1) (σS(cys) → Ni(II)), and 470 nm (21,300 cm−1)(πS(cys)→ Ni(II)); nickel(II)‐azurin, 355 nm (28,200 cm−1) (πN(his)→Ni(II)), 440 nm (22,700 cm−1) (σS(cys)→ Ni(II)), and 500 nm (20,000 cm−1) (πS(cys)→ Ni(II)). Relatively weak bands at 550 (18,200) and 590 nm (16,900 cm−1) (Ni(II)St) and 540 (18,500) and 565 nm (17,700 cm−1) (Ni(II)Az) are attributed to d–d excitations. No evidence for lower energy d‐d bands has been found for either Ni(II)–protein. The data now in hand raise the possibility that the Ni(II) site structure differs from the flattened tetrahedral geometry exhibited by Cu(II) in these proteins.
Selective Removal of the Type 2 Cu from Blue Oxidases. Properties and Functional Role of the Copper Centres
Authors: Morpurgo Laura , Graziani Maria Teresa , Avigliano Luciana , Desideri Alessandro , Mondovi Bruno 
Published: November 2013

AbstractA brief review is given of the available methods for removing the Type 2 Cu from blue oxidases and of the properties of the modified enzymes. The Type 2 Cu appears to be essential to the catalytic activity of the enzymes and to participate, at least in tree laccase, both in the reductive and oxidative processes. The Type 2 Cu is also involved in water exchange with bulk solution and in the binding of anions and of H2O2. It is connected with the other copper types, as its removal considerably affects their redox potential and the intensity of the 330 nm charge transfer band associated with a two‐electron acceptor.
Natural Bond Orbital Analysis of Internal Rotation Barriers and Related Phenomena
Authors: Reed Alan E. , Weinhold Frank 
Published: November 2013

AbstractThe origin of barriers to internal rotation in ethane‐like molecules has been investigated with ab initio molecular orbital theory and natural bond orbital (NBO) analysis. The “hyperconjugative” (vicinal σ → σ*, n → σ*) nature of these interactions, as previously suggested on the basis of semiempirical INDO studies, is confirmed at higher 4–31G, 6–31G* levels of theory. Wave functions lacking such hyperconjugative interactions, but satisfying the Pauli principle, are shown to generally exhibit unphysical barrier behavior (i.e., wrongsign), contrary to the implication of the “Pauli‐repulsions” model of Sovers et al. Eachtransvicinal σ → σ* interaction is found to contribute about 0.7 kcal/mol to stabilization of the staggered conformer. Geminal interactions and Rydberg orbital contributions are found to be relatively unimportant. The consistency of NBO analysis is exhibited for the methyl series CH3‐X (X = CH3, NH2, OH, F) and the family of fluoromethanes, to demonstrate the essential continuity that relates internal rotation barrier forces to static and kinetic anomeric effects,gaucheeffects, anionic hyperconjugation, bond strengthening in polyhalogenated methanes, (e, 2e) spectroscopic evidence of lone pair delocalization, and other stereoelectronic phenomena.
Single‐Reference Coupled‐Cluster Calculations of the Triplet Ground‐State O2 Dissociation Potential
Authors: Cole Samuel J. , Hasan Muhammad , Kirtman Bernard 
Published: November 2013

AbstractThree single‐reference coupled‐cluster single and double (CCSD) substitution models, CCSD + T(CCSD), CCSDT‐1, and CCSD(T), exact through the fourth order of perturbation theory, are tested on the triplet ground‐state dissociation potential of O2. For the unrestricted Hartree‐Fock (UHF) initial approximation, the interatomic distance region R ˜ 2.4–2.7 a.u. is problematic due to large multireference character, and beyond R ˜ 3.0 a.u. spin contamination causes difficulties. To a large extent these deficiencies are cured by the coupled‐cluster treatments. Fourth‐order triples as well as higher‐order singles and doubles play a significant role. A more flexible basis set than DZP is important, too. None of the methods tried reproduce the experimental potential curve to the desired accuracy (2 kcal/mol). However, in a 6–311 + + G(2df, 2p) basis, the CCSD(T) model does give spectroscopic constants that are correct within 0.2 eV for the dissociation energy De, 70 cm−1 for the harmonic vibrational frequency ve, and 0.5 cm−1 for the first anharmonicity constant veXe. This model also reproduces the potential throughout the dissociative region to better than 0.2 eV. Overall CCSD + T(CCSD) is considerably less satisfactory than CCSD(T); CCSDT‐1 is similar to CCSD(T) in a DZP basis, but large basis calculations proved to be too time consuming.
Electronic Structure and Properties of the O2+2, SO2+ and S2+2 Diatomic Dications
Authors: Basch Harold , Hoz Shmaryahu , Goldberg Moshe , Gamss Leonard 
Published: November 2013

AbstractMultiply charged ions show novel energetic features which can potentially have useful photophysical properties. In order to investigate these interesting type systems, energy interaction curves for the ground and excited electronic states of O2+2, SO2+, and S2+2 have been generated by the ab initio complete active space multiconfiguration self‐consistent field (CAS‐MCSCF) method. The calculations were carried out in a triple‐zeta sp plus double‐zeta d Gaussian function basis set using compact effective potentials to replace the core electrons. In order to gauge the accuracy of the results, analogous calculations were carried out on the valence isoelectronic N2 and NO+ systems for which experimental information is available for comparison of geometric and spectroscopic properties. Diverse high energy spectroscopy experiments on O2+2 are interpreted and reconciled using the calculated ground and excited state energy interaction curves. Special attention is paid to the 3Σ+u state, whose location and character have been particularly puzzling. Almost all the dication molecular states studied show the characteristic avoided crossing of diabatic states which gives a trapped equilibrium structure and a barrier to dissociation. These features make the dication kinetically stable, but thermodynamically unstable with an exothermic dissociation energy. The spectroscopy experiments on O2+2 show that these states are experimentally attainable.
On Complete Orthonormal Sets of Coherent and of Squeezed States
Authors: YA. Baranov Leonid , Levine Raphael D. 
Published: November 2013

AbstractA complete set of harmonic oscillator orthogonal coherent states is discussed. The properties of the states are studied, in particular towards applications as a basis for nonstationary problems. To make such a basis even more flexible, an orthonormal set of squeezed states is introduced. These states share most of the properties that make the familiar coherent states useful in applications. They are also extremal states of the uncertainty product. Their particular advantage, beyond the obvious one of orthogonality, is in applications to the dynamics of excited states.
Brush‐First Synthesis of Core‐Photodegradable Miktoarm Star Polymers via ROMP: Towards Photoresponsive Self‐Assemblies
Authors: Burts Alan O. , Gao Angela X. , Johnson Jeremiah A. 
Published: November 2013

This report describes the synthesis of miktoarm brush‐arm star polymers (BASPs) from branched and linear norbornene‐terminated macromonomers (MMs) via the brush‐first ring‐opening metathesis polymerization (ROMP) method. First, a polystyrene (PS)‐branch‐poly(lactic acid) (PLA) MM is synthesized via a combination of atom transfer radical polymerization (ATRP), tin(II)‐mediated ring opening polymerization, and copper‐catalyzed azide‐alkyne cycloaddition reactions. Graft‐through ROMP of this MM followed by in situ cross‐linking with a photo‐cleavable bis‐norbornene derivative provided nanoscopic BASPs with photodegradable cores and a precise 1:1 PS:PLA arm composition. Three‐miktoarm BASPs are prepared in an analogous manner via copolymerization of the same PS‐branch‐PLA MM with a poly(ethylene glycol) (PEG) MM prior to cross‐linking. Intramolecular phase segregation of these miktoarm BASPs is characterized by transmission electron microscopy (TEM); a UV‐induced structural rearrangement from three‐faced Janus particles to micelles is observed.
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Die Entwicklung des Auslandsbergbaus am Beispiel von FAB‐Strategien
Authors: Wedig Martin 
Published: November 2013

AbstractGerade vor dem Hintergrund des Wegfalls großer deutscher Rohstoffunternehmen in den letzten zwei Dekaden stellt sich die Frage, wie sich der Auslandsbergbau zukünftig entwickeln wird. Das Thema ist wegen der Bedeutung der Rohstoffe für die Versorgung der Bundesrepublik Deutschland als Hochtechnologiestandort brandaktuell, denn bei wichtigen Rohstoffen ist Deutschland von Importen abhängig. Nach einem kurzen Einblick in die Historie des deutschen Auslandsbergbaus geht der Beitrag auf die aktuellen Tendenzen in der deutschen Rohstoffwirtschaft ein, die im Grunde den Anlass geben für einen verstärkten Auslandsbergbau. Anschließend werden die Strategien der Fachvereinigung Auslandsbergbau und internationale Rohstoffaktivitäten (FAB) zur Entwicklung des Auslandsbergbaus anhand ausgewählter Beispiele vorgestellt. Damit gibt der Beitrag einen aktuellen Überblick über die Rohstoffgewinnung deutscher Unternehmen im Ausland.The development of international mining by German companies through the example of FAB strategiesParticularly considering the closure of major German raw materials companies in the last two decades, the question arises how mining outside Germany will develop in the future. The subject is very topical due to the significance of the supply of raw materials for the Federal Republic of Germany as a location of high‐tech industry, because Germany depends on imports of some important raw materials. After a short overview of the history of German mining abroad, the article discusses current trends in the German raw materials economy, which actually provides a justification for increased activity in mining outside Germany. Finally, the strategies of the specialist association for external mining and international raw materials activities (FAB) for the development of mining outside Germany are presented through selected examples. The article thus gives an up‐to‐date overview of raw materials extraction by Germany companies abroad.
Rethinking CCS – Moving Forward in Times of Uncertainty
Authors: Herzog Howard , Eide Jan 
Published: November 2013

AbstractWhile in early 2009 strict climate policies were expected to be put in place, today the course of climate policy worldwide is certain. While there is no worldwide policy in place, the future of CCS should be considered. CCS is a technology that can help manage the concentration of CO2 and thus have an impact on the climate change. This paper describes the status quo and provides an outlook on possible future developments.
Herausforderungen in der Schachtlogistik im Berg‐ und Tunnelbau
Authors: Dalios Christos , Hilgenberg Tobias 
Published: November 2013

AbstractDer Beitrag behandelt die logistische Herausforderung, große Mengen Baustoff unter Tage bereit zu stellen. In diesem Zusammenhang sollen die Notwendigkeiten und Problematiken erläutert werden, die zur Entwicklung der pneumatischen und hydraulischen Baustofffördertechnik im deutschen Steinkohlenbergbau geführt haben. Ferner sollen die verschiedenen Zwischenstufen der Entwicklung dargestellt werden. Es werden die Vor‐ und Nachteile der pneumatischen Trockenbaustoffförderung sowie die der hydraulischen Förderung erläutert. Die heute angewandten Techniken sind das Ergebnis einer mehr als 40‐jährigen Geschichte der Forschung und Entwicklung und vor allem der Notwendigkeiten im Bergbau. Die Verteilung des Baustoffs unter Tage erfolgt über ein Netzwerk von Rohrleitungen und Zwischenstationen. Die verschiedenen Strecken und Sohlen sind über Rohrweichen erreichbar. Die Steuerung und der Betrieb der übertägigen Anlage, der Zwischenstation sowie der Rohrweichen erfolgt im mannlosen Automatikbetrieb. Gesteuert und überwacht wird das gesamte Baustoffversorgungsnetz von dem in der Tagesanlage positionierten OPC‐Server. Die Weitergabe der Daten an nachgeschaltete Leitwarten oder die Anbindung an eine Fernwartung sind problemlos möglich und auch gängige Praxis.Challenges in shaft logistics in mining and tunnellingThe article deals with the logistic challenge of supplying large quantities of construction materials underground. In this regard, the necessity and problems, which led to the development of introduction of pneumatic and hydraulic conveyance systems for construction materials in German coal mining, are described. Additionally, the various intermediate stages of development are described up to the techniques used today. The advantages and disadvantages of pneumatic conveyance of dry materials and hydraulic conveyance are described. The technology in use today is the result of a history of research and development over more than 40 years and above all the demands of the mining industry. The material is distributed below ground through a network of pipelines and intermediate stations. The various galleries and bottoms can be reached through pipe switches. The control and operation of the above‐ground system, the intermediate stations and the pipe switches is automatic and unmanned. The entire construction material supply network is controlled and monitored by the OPC server situated above ground. The data can easily be forwarded to downstream monitoring positions or connected for remote maintenance which is common practice today.
Synthesis of snowman‐like polymer‐silica asymmetric particles by combination of hydrolytic condensation process with γ‐ray radiation initiated seeded emulsion polymerization
Authors: Wang Feng‐Wei , Liu Hua‐Rong , Zhang Yang , Liu He‐Wen , Ge Xue‐Wu , Zhang Xing‐Yuan 
Published: November 2013

ABSTRACTWe report on a facile route to synthesize snowman‐like asymmetric composite particles via γ‐ray initiated seeded emulsion polymerization after a hydrolytic condensation process on the surface of second monomer swollen poly(styrene‐divinylbenzene‐acrylic acid) seeds. Effects of the amounts and kinds of second monomer and inorganic precursor, different radiation polymerization conditions including dose rates and absorbed doses on the morphology of the obtained particles were investigated. The obtained asymmetric particles can serve as ideal solid surfactants to stabilize the water‐in‐oil emulsions, and soap‐free hierarchical materials were obtained by polymerization of monomers in water or oil phase. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014, 52, 339–348
Structure of the hypothetical protein Ton 1535 from Thermococcus onnurineus NA1 reveals unique structural properties by a left‐handed helical turn in normal α‐solenoid protein
Authors: Jeong Jae‐Hee , Kim Yi‐Seul , Rojvirija Catleya , Jin Cha Hyung , Kim Yeon‐Gil , Chul Ha Sung 
Published: November 2013

ABSTRACTThe crystal structure of Ton1535, a hypothetical protein from Thermococcus onnurineus NA1, was determined at 2.3 Å resolution. With two antiparallel α‐helices in a helix‐turn‐helix motif as a repeating unit, Ton1535 consists of right‐handed coiled N‐ and C‐terminal regions that are stacked together using helix bundles containing a left‐handed helical turn. One left‐handed helical turn in the right‐handed coiled structure produces two unique structural properties. One is the presence of separated concave grooves rather than one continuous concave groove, and the other is the contribution of α‐helices on the convex surfaces of the N‐terminal region to the extended surface of the concave groove of the C‐terminal region and vice versa. Proteins 2014; 82:1072–1078. © 2013 Wiley Periodicals, Inc.
Development Potential of Kappatagudda Hill Ranges in Gadag District, Karnataka
Authors: Sawkar R. H. , Hegde V. R. 
Published: November 2013

Abstract:
Gadag district in Karnataka, being drought prone with vast stretches of dry land, holds substantial prospect for overall development in general and gold resources in particular. The Kappatagudda hill ranges in the district can be a target of economic and environmental development initiatives as it encompasses huge gold reserves that are partially exploited and physiographic features that could be used for impounding river water pumped during rainy season for use in the dry seasons and development of medicinal plant reserves besides wind power.. The proposal to declare the Kappatagudda hill ranges as wildlife sanctuary may not be in the public interest of more than 100,000 population whose mainstay is agriculture. The cause of public opposition and also the better prospects of the region have to be understood before declaring a large area as wildlife sanctuary that imposes restriction for the development opportunity at a later date. This article presents an overview of the natural resources potential and opportunities for harnessing the same.
Crustal Evolution and Tectonics of the Archean Bundelkhand Craton, Central India
Authors: Gokarn S. G. , Rao C. K. , Selvaraj C. , Gupta G. , Singh B. P. 
Published: November 2013

Abstract
Magnetotelluric studies over the Bundelkhand craton indicates a high resistivity sub-structure, typically observed in the Archean-Proterozoic regions. The geoelectric section shows a single high resistivity layer in the northern part of the craton, extending from surface to a depth of about 60 km and a three layered resistivity structure overlying a conductive bottom in its southern part. The geological studies reported earlier have delineated an EW trending zone of ultramafic rocks, called the Bundelkhand tectonic zone (BTZ), which marks the divide between the two electrical resistivity patterns. The geoelectric structure is broadly indicative of a northward dipping tectonic fabric in this region which conforms to the Himalayan subduction, to the immediate north of this craton. However this observation cannot explain the findings from geochemical, isotope analysis and geological studies, suggesting possible vertical block movements in the region, which are also indicated in the Bouguer gravity studies. The geoelectric structure beneath the Vindhyan group to the south shows low resistivities even up to 60 km, suggesting that the Bundelkhand craton which is characterized by high resistivity rocks, does not extend to the south beneath the Vindhyans, as was believed by the earlier researchers. A low resistivity body with an extremely high conductance of about 100,000 Siemens is delineated at the mid crustal depths beneath the exposed Bijawars south of Bundelkhand craton. The causative factors behind this low resistivity are not immediately apparent, but some possibilities are discussed here.
Occurrence of Paragonite in the Hydrothermal Wall Rock Alteration Zone of G. R. Halli Gold Deposit, Chitradurga Schist Belt, Western Dharwar Craton, Southern India
Authors: Gupta Susmita , Fareeduddin  
Published: November 2013

Abstract
Paragonite (NaAl2Si3AlO10(OH)2), a dioctahedral sodium mica, occurs as a minor phase in the wall rock alteration assemblage of the Guddadarangavanahalli (G. R. Halli) gold deposit of Western Dharwar Craton, Karnataka. It occurs as colourless to pale yellowish grains and scaly aggregates in chlorite, ankerite and quartz rich matrix of the altered metabasalt. Its presence is noticed in the distal to near proximal wall rock alteration zone, mainly in the southern part of the G. R. Halli gold deposit. Presence of paragonite is identified by X-Ray Diffraction (XRD) and Electron Probe Micro-Analyzer (EPMA) studies. The Na2O content of the paragonite varies between 5.96 wt% and 7.8 wt% whereas K2O ranges from 0.44 - 2.68 wt%. Al2O3 is measured between 37.73 wt% and 39.72 wt% whereas SiO2 varies from 45.06 - 47.19 wt%. The relative proportion of Na and K in paragonite varies between Na96K4 and Na77K23. The occurrence of paragonite in the wall rock alteration halo of the G. R. Halli gold deposit is proposed as a result of hydrolysis of metamorphosed plagioclase feldspars during the interaction of the hydrothermal fluids and the wall rock.
Fluid Inclusion Study of the Higher Himalayan Quartzitic Pelites, Garhwal Himalaya, India: Implications for Recrystallization History of Metasediments
Authors: Sachan Himanshu K. , Saxena Anubhooti , Verma Preeti , Rai Santosh K. , Kharya Aditya 
Published: November 2013

Abstract
Quartzitic pelites forms a part of Higher Himalayan Crystalline of higher geotectonic zone in Garhwal Himalaya. Quartzitic pelites (locally known as Pandukeshwar Quartzite) in Garhwal Himalaya is sandwiched between high grade metamorphic rocks of Central Crystallines and Badrinath Formation. Fluid inclusion studies are carried out on the detrital, and recrystallized quartz grains of quartzitic pelites to know about the fluid phases present during recrystallization processes at the time of maximum depth of burial. The quartzitic pelite (Pandukeshwar Quartzite) essentially consists of recrystallised quartz with accessory minerals like mica and feldspar. Fluid microthermometry study reveals the presence of three types of fluids: (i) high-salinity brine, (ii) CO2- H2O and (iii) H2O-NaCl. These fluids were trapped during the development of grain and recrystallization processes. The high saline brine inclusions and CO2- H2O fluid with the density of 0.90 to 0.97 gm/cm3 are remnants of provenance area. CO2 density in detrital quartz grains characterise the protolith of the sandstone as granite or metamorphic rock. The H2O–NaCl fluids involved in the recrystallization processes at temperature-pressure of 430-350°C; 4.8 to 0.5 Kbars as constrained by fluid isochores of CO2- H2O and H2O–NaCl inclusions and bulging and sub- grain development during recrystallization processes. The re-equilibration of the primary fluid due to elevated internal and confining pressure is evident from features like ‘C’ shaped cavities, stretching of the inclusions, their migration and decrepitation clusters. The observed inclusion morphology revealed that the rocks were exhumed along an isothermal decompression path.