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  • Chemistry  (112)
  • Humans
  • Structure, structural phase transitions, mechanical properties, defects
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  • 1
    Publication Date: 2011-11-29
    Description: Author(s): Rosario Vilaplana, D. Santamaría-Pérez, O. Gomis, F. J. Manjón, J. González, A. Segura, A. Muñoz, P. Rodríguez-Hernández, E. Pérez-González, V. Marín-Borrás, V. Muñoz-Sanjose, C. Drasar, and V. Kucek [Phys. Rev. B 84, 184110] Published Mon Nov 28, 2011
    Keywords: Structure, structural phase transitions, mechanical properties, defects
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 2
    Publication Date: 2011-09-10
    Description: Author(s): R. Vilaplana, O. Gomis, F. J. Manjón, A. Segura, E. Pérez-González, P. Rodríguez-Hernández, A. Muñoz, J. González, V. Marín-Borrás, V. Muñoz-Sanjosé, C. Drasar, and V. Kucek We report an experimental and theoretical lattice dynamics study of bismuth telluride (Bi 2 Te 3 ) up to 23 GPa together with an experimental and theoretical study of the optical absorption and reflection up to 10 GPa. The indirect bandgap of the low-pressure rhombohedral ( R- 3 m ) phase (α-Bi 2 Te 3 ) was obs... [Phys. Rev. B 84, 104112] Published Fri Sep 09, 2011
    Keywords: Structure, structural phase transitions, mechanical properties, defects
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 3
    Publication Date: 2015-01-09
    Description: Yeasts, which have been a component of the human diet for at least 7,000 years, possess an elaborate cell wall alpha-mannan. The influence of yeast mannan on the ecology of the human microbiota is unknown. Here we show that yeast alpha-mannan is a viable food source for the Gram-negative bacterium Bacteroides thetaiotaomicron, a dominant member of the microbiota. Detailed biochemical analysis and targeted gene disruption studies support a model whereby limited cleavage of alpha-mannan on the surface generates large oligosaccharides that are subsequently depolymerized to mannose by the action of periplasmic enzymes. Co-culturing studies showed that metabolism of yeast mannan by B. thetaiotaomicron presents a 'selfish' model for the catabolism of this difficult to breakdown polysaccharide. Genomic comparison with B. thetaiotaomicron in conjunction with cell culture studies show that a cohort of highly successful members of the microbiota has evolved to consume sterically-restricted yeast glycans, an adaptation that may reflect the incorporation of eukaryotic microorganisms into the human diet.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Cuskin, Fiona -- Lowe, Elisabeth C -- Temple, Max J -- Zhu, Yanping -- Cameron, Elizabeth A -- Pudlo, Nicholas A -- Porter, Nathan T -- Urs, Karthik -- Thompson, Andrew J -- Cartmell, Alan -- Rogowski, Artur -- Hamilton, Brian S -- Chen, Rui -- Tolbert, Thomas J -- Piens, Kathleen -- Bracke, Debby -- Vervecken, Wouter -- Hakki, Zalihe -- Speciale, Gaetano -- Munoz-Munoz, Jose L -- Day, Andrew -- Pena, Maria J -- McLean, Richard -- Suits, Michael D -- Boraston, Alisdair B -- Atherly, Todd -- Ziemer, Cherie J -- Williams, Spencer J -- Davies, Gideon J -- Abbott, D Wade -- Martens, Eric C -- Gilbert, Harry J -- 097907/Wellcome Trust/United Kingdom -- BB/G016127/1/Biotechnology and Biological Sciences Research Council/United Kingdom -- GM090080/GM/NIGMS NIH HHS/ -- MOP-68913/Canadian Institutes of Health Research/Canada -- WT097907AIA/Wellcome Trust/United Kingdom -- England -- Nature. 2015 Jan 8;517(7533):165-9. doi: 10.1038/nature13995.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉1] Institute for Cell and Molecular Biosciences, Newcastle University, Newcastle-upon-Tyne NE2 4HH, UK [2] Complex Carbohydrate Research Center, The University of Georgia, 315 Riverbend Road, Athens, Georgia 30602, USA. ; Institute for Cell and Molecular Biosciences, Newcastle University, Newcastle-upon-Tyne NE2 4HH, UK. ; Department of Microbiology and Immunology, University of Michigan Medical School, Ann Arbor, Michigan 48109 USA. ; Department of Chemistry, University of York, York YO10 5DD, UK. ; School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville, Victoria 3010, Australia. ; Interdisciplinary Biochemistry Graduate Program, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, USA. ; Department of Chemistry, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, USA. ; Department of Pharmaceutical Chemistry, University of Kansas School of Pharmacy, 2095 Constant Avenue, Lawrence, Kansas 66047, USA. ; Oxyrane, 9052 Ghent, Belgium. ; Complex Carbohydrate Research Center, The University of Georgia, 315 Riverbend Road, Athens, Georgia 30602, USA. ; Agriculture and Agri-Food Canada, Lethbridge Research Centre, Lethbridge, Alberta T1J 4B1, Canada. ; Biochemistry and Microbiology, University of Victoria, Victoria, British Columbia V8P 5C2, Canada. ; USDA, Agricultural Research Service, National Laboratory for Agriculture and the Environment, Ames, Iowa 50011, USA. ; 1] Complex Carbohydrate Research Center, The University of Georgia, 315 Riverbend Road, Athens, Georgia 30602, USA [2] Agriculture and Agri-Food Canada, Lethbridge Research Centre, Lethbridge, Alberta T1J 4B1, Canada.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/25567280" target="_blank"〉PubMed〈/a〉
    Keywords: Animals ; Bacteroidetes/cytology/enzymology/genetics/*metabolism ; Biological Evolution ; Carbohydrate Conformation ; Diet ; Enzymes/genetics/metabolism ; Female ; Gastrointestinal Tract/*microbiology ; Genetic Loci/genetics ; Germ-Free Life ; Glycoproteins/chemistry/metabolism ; Humans ; Male ; Mannans/chemistry/*metabolism ; Mannose/metabolism ; Mice ; *Models, Biological ; Models, Molecular ; Oligosaccharides/chemistry/metabolism ; Periplasm/enzymology ; Yeasts/*chemistry
    Print ISSN: 0028-0836
    Electronic ISSN: 1476-4687
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
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  • 4
    ISSN: 1434-1948
    Keywords: Copper ; Nickel ; Amides ; Polynuclear complexes ; Magnetic properties ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New homo- and heterometallic hexanuclear complexes of formula {[Cu(tmen)(H2O)]2[Cu(tmen)]2[Cu2L](H2O)}(ClO4)4 ·2 H2O [Cu6-tmen] {[Cu(pmdien)]4[Cu2L]}(ClO4)4 · 4 H2O [Cu6-pmdien] and {[Ni(cyclam)]4[Cu2L]}(ClO4)4 · 4 H2O [Cu2Ni4-cyclam] [H8L = tetrakis(aminomethylene)methanetetrakis(oxamic acid), tmen = N,N,N′,N′-tetramethylethylenediamine, pmdien = N,N,N′,N′,N″-pentamethyldiethylenetriamine, and cyclam = 1,4,8,11-tetraazacyclotetradecane] have been synthesized. The crystal structure of [Cu6-tmen] has been determined by single-crystal X-ray diffraction. The structure consists of cationic {[Cu(tmen)(H2O)]2[Cu(tmen)]2[Cu2L](H2O)}4+ hexanuclear units. The hexanuclear cation is made up of two symmetry-related oxamato-bridged trinuclear units connected through the central carbon atom C(6) of the L8- ligand. Variable-temperature magnetic susceptibility measurements (1.8-300 K) have been performed for these series of complexes including the dinuclear precursors of formula Na4[Cu2L] · 10.5 H2O [Cu2-Na], (NMe4)4[Cu2L] · 4 H2O [Cu2-NMe4] and (PPh4)4[Cu2L] · 6 H2O [Cu2-PPh4]. The magnetic data have been interpreted. Evidence of a weak intramolecular ferromagnetic interaction between the two CuII ions in [Cu2L]4- has been observed. For the hexanuclear species, the interaction through the oxamato bridge was found to be equal to -6790, -2650, and -1643 yJ (-342, -133, and -82 cm-1) for [Cu6-tmen], [Cu6-pmdien], and [Cu2Ni4-cyclam], respectively. In these complexes, the weak intramolecular ferromagnetic coupling between the two CuII ions within the dinuclear synthon was masked by intermolecular interactions or local anisotropy.
    Additional Material: 6 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 41 (1995), S. 389-401 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: An asymptotic analysis based on Taylor series expansions is used for first-order correction terms to the Henry's law approximation to describe solvation phenomena in multiple solute-multiple solvent systems. The magnitude of these correction terms in solvent systems very near their critical points is of particular concern, as shown in model fluid calculations with the aid of integral equation theory. The results clearly demonstrate that close proximity to the critical point in pure and mixed solvent systems causes the Henry's law approximation to show large errors in predicting solubilities, especially near the critical azeotrope of a mixed solvent system. Theoretical results also show that cross solubility enhancements in a two solutesupercritical solvent system cause cooperative synergism (both solute solubilities are increased relative to the corresponding single solute situations) or reverse synergism (both depressed relative to the single solute situation). It appears to be consistent with the available data. In computer simulations, the solute's infinitely dilute reference state is often used as a basis for describing solute thermodynamic behavior. These simulations are best achieved in the canonical ensemble because of the weak composition dependence of free energies in terms of characteristic variables of this ensemble.
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 39 (1993), S. 1985-1994 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Computer simulation results are presented for the residual chemical potential μ1r, local solvent density enhancement Δρloc, and average solute potential energy u1 of a solute molecule immersed in afluid very close to its critical point. The simulation algorithm involves the Monte Carlo method in conjunction with free energy perturbation ideas. A number of ideas related to the feasibility of computer simulations in near-critical solvents are investigated. Due to long-range correlations near the critical point, it is not clear that simulations in this regime can be expected to yield accurate results using ensemble sizes of the magnitude typically used in simulations. Examination of system size and number of sampling steps on the simulations shows that the accuracy of the results depend to a large extent on the nature of the thermodynamic property being investigated. The solute chemical potential is suited particularly to simulation since it depends primarily on short-range structure in the system. A comparison of the simulation results with integral equation theory calculations shows both approaches agree well with each other.
    Additional Material: 7 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 41 (1995), S. 2300-2305 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The relative merits of various approaches using computer simulation methods for estimating first-order correction terms to Henry's law in dilute supercritical mixtures are investigated. Three thermodynamic formulations are provided for the calculation of these properties. One method, termed the fluctuation integral approach, requires the explicit calculation of solute-solvent pair correlation functions at the infinite dilution limit, which is a difficult task for simulations given the conflicting demands of both small numbers of solute species (for approximating the infinite dilution limit) as well as the need for large numbers of solute species to improve simulation statistics. A second approach, called the pressure gradient method, does not require the explicit, determination of these solute-solute functions and, as a result, is not as sensitive to the choice of system size and other difficulties associated with establishing an adequate ensemble size and/or number of solute species to be used in the simulations. The third approach uses the exact formulation for the property of interest using Kirkwood-Buff theory. This approach, however, requires all the solute pair correlation functions to be established, making it the most sensitive to issues concerning number of solute species used in the simulations, and so on. An examples is given showing simulation results for these approaches, illustrating their respective strengths and drawbacks.
    Additional Material: 6 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 21 (1979), S. 333-336 
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
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  • 9
    ISSN: 0947-3440
    Keywords: Indazolols ; Indazolinones ; Indoxyls ; Cytostatic agents ; HeLa cells ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The remarkable cytostatic activity of 1-substituted indazolols 2a,b, condensed indazolinones 4a-c and indoxyl derivatives 5a, b against HeLa cells is reported. Three different approaches to the synthesis of indazolophthalazinone 4a, representing alternatives to those previously reported, were studied. Several compounds related to the mentioned indazolols and indazolinones were obtained and their cytostatic activity against HeLa cells was tested. Among them we can mention the tetracyclic SO2 analogue 14 and the condensed pyridine derivative 18, the tricyclic pyrazolophthalazinone 22 and the bicyclic pyrazolodiazepinone 25, which were prepared by taking advantage of the reactivity of heterocyclic spiro aminimides.
    Additional Material: 1 Tab.
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  • 10
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1997 (1997), S. 527-532 
    ISSN: 0947-3440
    Keywords: Centaurea paui ; Sesquiterpenes ; Heliangolides ; Elemanolides ; Terpenoids ; Natural products ; Phytochemistry ; Lactones ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Aerial parts of Centaurea paui afforded, in addition to several known sesquiterpene lactones, the two new elemanolides 2-4, the new elemane derivative 5 as well as the five new heliangolides 14-18. Their structures were elucidated by spectroscopic methods, especially high-field NMR spectroscopy. The structure of the heliangolide 12 previously isolated from this plant, has been confirmed by X-ray diffraction.
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