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  • 1
    Series available for loan
    Series available for loan
    Washington, DC : United States Gov. Print. Off.
    Associated volumes
    Call number: SR 90.0001(1030-E)
    In: U.S. Geological Survey bulletin
    Type of Medium: Series available for loan
    Pages: III S., S. 149-169 + 1 pl.
    Series Statement: U.S. Geological Survey bulletin 1030-E
    Language: English
    Location: Lower compact magazine
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  • 2
    Series available for loan
    Series available for loan
    Washington, DC : United States Gov. Print. Off.
    Associated volumes
    Call number: SR 90.0001(1009-H)
    In: U.S. Geological Survey bulletin
    Type of Medium: Series available for loan
    Pages: III S., S. 235-248 + 2 pl.
    Series Statement: U.S. Geological Survey bulletin 1009-H
    Language: English
    Location: Lower compact magazine
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  • 3
    Monograph available for loan
    Monograph available for loan
    Washington, D.C. : Mineralogical Soc. of America
    Associated volumes
    Call number: 11/M 01.0313
    In: Reviews in mineralogy & geochemistry
    Description / Table of Contents: The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia. Dr. William C. Luth has had a long and distinguished career in research, education and in the government. He was a leader in experimental petrology and in training graduate students at Stanford University. His efforts at Sandia National Laboratory and at the Department of Energy's headquarters resulted in the initiation and long-term support of many of the cutting edge research projects whose results form the foundations of these short courses. Bill's broad interest in understanding fundamental geochemical processes and their applications to national problems is a continuous thread through both his university and government career. He retired in 1996, but his efforts to foster excellent basic research, and to promote the development of advanced analytical capabilities gave a unique focus to the basic research portfolio in Geosciences at the Department of Energy. He has been, and continues to be, a friend and mentor to many of us. It is appropriate to celebrate his career in education and government service with this series of courses in cutting-edge geochemistry that have particular focus on Department of Energy-related science, at a time when he can still enjoy the recognition of his contributions. Molecular modeling methods have become important tools in many areas of geochemical and mineralogical research. Theoretical methods describing atomistic and molecular-based processes are now commonplace in the geosciences literature and have helped in the interpretation of numerous experimental, spectroscopic, and field observations. Dramatic increases in computer power-involving personal computers, workstations, and massively parallel supercomputers-have helped to increase our knowledge of the fundamental processes in geochemistry and mineralogy. All researchers can now have access to the basic computer hardware and molecular modeling codes needed to evaluate these processes. The purpose of this volume of Reviews in Mineralogy and Geochemistry is to provide the student and professional with a general introduction to molecular modeling methods and a review of various applications of the theory to problems in the geosciences. Molecular mechanics methods that are reviewed include energy minimization, lattice dynamics, Monte Carlo methods, and molecular dynamics. Important concepts of quantum mechanics and electronic structure calculations, including both molecular orbital and density functional theories, are also presented. Applications cover a broad range of mineralogy and geochemistry topics-from atmospheric reactions to fluid-rock interactions to properties of mantle and core phases. Emphasis is placed on the comparison of molecular simulations with experimental data and the synergy that can be generated by using both approaches in tandem. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems.
    Type of Medium: Monograph available for loan
    Pages: xii, 531 S.
    ISBN: 0-939950-54-5 , 978-0-939950-54-6
    ISSN: 1529-6466
    Series Statement: Reviews in mineralogy & geochemistry 42
    Classification: A.3.6.
    Language: English
    Note: Chapter 1. Molecular Modeling in Mineralogy and Geochemistry by Randall T. Cygan, p. 1 - 36 Chapter 2. Simulating the Crystal Structures and Properties of Ionic Materials From Interatomic Potentials by Julian D. Gale, p. 37 - 62 Chapter 3. Application of Lattice Dynamics and Molecular Dynamics Techniques to Minerals and Their Surfaces by Steve C. Parker, Nora H. de Leeuw, Ekatarina Bourova, and David J. Cooke, p. 63 - 82 Chapter 4. Molecular Simulations of Liquid and Supercritical Water: Thermodynamics, Structure, and Hydrogen Bonding by Andrey G. Kalinichev, p. 83 - 130 Chapter 5. Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces by Stephen H. Garofalini, p. 131 - 168 Chapter 6. Molecular Models of Surface Relaxation, Hydroxylation, and Surface Charging at Oxide-Water Interfaces by James R. Rustad, p. 169 - 198 Chapter 7. Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment by Kevin M. Rosso, p. 199 - 272 Chapter 8. Quantum Chemistry and Classical Simulations of Metal Complexes in Aqueous Solutions by David M. Sherman, p. 273 - 318 Chapter 9. First Principles Theory of Mantle and Core Phases by Lars Stixrude, p. 319 - 344 Chapter 10. A Computational Quantum Chemical Study of the Bonded Interactions in Earth Materials and Structurally and Chemically Related Molecules by G. V. Gibbs, Monte B. Boisen, Jr., Lesa L. Beverly, and Kevin M. Rosso, p. 345 - 382 Chapter 11. Modeling the Kinetics and Mechanisms of Petroleum and Natural Gas Generation: A First Principles Approach by Yitian Xiao, p. 383 - 436 Chapter 12. Calculating the NMR Properties of Minerals, Glasses, and Aqueous Species by John D. Tossell, p. 437 - 458 Chapter 13. Interpretation of Vibrational Spectra Using Molecular Orbital Theory Calculations by James D. Kubicki, p. 459 - 484 Chapter 14. Molecular Orbital Modeling and Transition State Theory in Geochemistry by Mihali A. Felipe, Yitian Xiao, and James D. Kubicki, p. 485 - 531
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  • 4
    Description / Table of Contents: The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia. Dr. William C. Luth has had a long and distinguished career in research, education and in the government. He was a leader in experimental petrology and in training graduate students at Stanford University. His efforts at Sandia National Laboratory and at the Department of Energy's headquarters resulted in the initiation and long-term support of many of the cutting edge research projects whose results form the foundations of these short courses. Bill's broad interest in understanding fundamental geochemical processes and their applications to national problems is a continuous thread through both his university and government career. He retired in 1996, but his efforts to foster excellent basic research, and to promote the development of advanced analytical capabilities gave a unique focus to the basic research portfolio in Geosciences at the Department of Energy. He has been, and continues to be, a friend and mentor to many of us. It is appropriate to celebrate his career in education and government service with this series of courses in cutting-edge geochemistry that have particular focus on Department of Energy-related science, at a time when he can still enjoy the recognition of his contributions. Molecular modeling methods have become important tools in many areas of geochemical and mineralogical research. Theoretical methods describing atomistic and molecular-based processes are now commonplace in the geosciences literature and have helped in the interpretation of numerous experimental, spectroscopic, and field observations. Dramatic increases in computer power-involving personal computers, workstations, and massively parallel supercomputers-have helped to increase our knowledge of the fundamental processes in geochemistry and mineralogy. All researchers can now have access to the basic computer hardware and molecular modeling codes needed to evaluate these processes. The purpose of this volume of Reviews in Mineralogy and Geochemistry is to provide the student and professional with a general introduction to molecular modeling methods and a review of various applications of the theory to problems in the geosciences. Molecular mechanics methods that are reviewed include energy minimization, lattice dynamics, Monte Carlo methods, and molecular dynamics. Important concepts of quantum mechanics and electronic structure calculations, including both molecular orbital and density functional theories, are also presented. Applications cover a broad range of mineralogy and geochemistry topics-from atmospheric reactions to fluid-rock interactions to properties of mantle and core phases. Emphasis is placed on the comparison of molecular simulations with experimental data and the synergy that can be generated by using both approaches in tandem. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems.
    Pages: Online-Ressource (XII, 531 Seiten)
    ISBN: 9780939950546
    Language: English
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  • 5
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Gene 103 (1991), S. 125-130 
    ISSN: 0378-1119
    Keywords: Filamentous fungus ; G418 resistance ; extrachromosomal vector ; fungal genes ; recombinant DNA ; wood-rotting fungi
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1365-2958
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology , Medicine
    Notes: Pseudomonas aeruginosa PAK pili and Candida albicans fimbriae are adhesins present on the microbial cell surfaces which mediate binding to epithelial cell-surface receptors. The receptor-binding domain (adhesintope) of the PAK pilus adhesin has been shown previously to reside in the carboxy-terminal disulphide-bonded region of P. aeruginosa pilin (PAK128-144). The delineation of the C. albicans fimbrial adhesintope was investigated in these studies using synthetic peptides which correspond to the whole (PAK128-144) or part of (PAK134-140) adhesintope of the PAK pilus and their respective anti-peptide antisera and biotinylated PAK pili (Bt-PAK pili), fimbriae (Bt-fimbriae), P. aeruginosa whole cells (Bt-P. aeruginosa) and C. albicans whole cells (Bt-C. albicans). The results from these studies confirmed that a structurally conserved motif akin to the PAK(128-144) peptide sequence is present in C. albicans fimbrial adhesin and that the seven-amino-acid residue PAK(134-140) sequence plays an important role in forming the adhesintope for both P. aeruginosa PAK pilus and C. albicans fimbrial adhesins.
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  • 7
    ISSN: 1432-072X
    Keywords: Phanerochaete chrysosporium ; White rot fungus ; Wood degrading fungi ; Lignin degradation ; Lignin peroxidase ; Manganese peroxidase ; Nitrogen-deregulated mutants ; der mutants ; Glucose oxidase
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Two nitrogen-deregulated mutants of Phanerochaete chrysosporium, der8-2 and der8-5, were isolated by subjecting wild type conidia to gamma irradiation, plating on Poly-R medium containing high levels of nitrogen, and identifying colonies that are able to decolorize Poly-R. The mutants showed high levels of ligninolytic activity (14C-synthetic lignin → 14CO2), and lignin peroxidase, manganese peroxidase and glucose oxidase activities in both low nitrogen (2.4 mM) and high nitrogen (24 mM) media. The wild type on the otherhand displayed these activities in low nitrogen medium but showed little or no activities in high nitrogen medium. Fast protein liquid chromatographic analyses showed that the wild type as well as the der mutants produce three major lignin peroxidase peaks (designated L1, L2 and L3) with lignin peroxidase activity in low nitrogen medium. Furthermore, in low nitrogen medium, mutant der8-5 produced up to fourfold greater lignin peroxidase activity than that produced by the wild type. In high nitrogen medium, the wild type produced no detectable lignin peroxidase peaks whereas the mutants produced peaks L1 and L2, but not L3, and a new lignin peroxidase protein peak designated LN. Mutants der8-2 and der8-5 also produced high levels of glucose oxidase, an enzyme known to be associated with secondary metabolism and an important source of H2O2 in ligninolytic cultures, both in low and high nitrogen media. In contrast, the wild type produced high levels of glucose oxidase in low nitrogen medium and only trace amounts of this enzyme in high nitrogen medium. The results of this study indicate that the der mutants are nitrogen-deregulated for the production of a set of secondary metabolic activities associated with lignin degradation such as lignin peroxidases, manganese peroxidases and glucose oxidase.
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 1432-0967
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract A crystal growth model is developed which generalizes the Rayleigh fractionation process. The new growth model allows some insight into the interpretation of nonequilibrium behavior of minerals, primarily the chemical zoning profiles exhibited by metamorphic minerals. A nonlinear equilibrium term for exchange of constituents between a growing mineral and a reservoir is initially incorporated into the usual isothermal fractionation model. Criteria are established to decide when a simple distribution term is sufficient to describe the growth and exchange process. The model is then extended to allow for temperature changes during a cooling or heating event. Finally, an exact solution is obtained for the temperature dependent case incorporating a time dependent growth rate. The growth models are successfully used to obtain growth rates of 0.01 to 0.09 cm/million year and describe the magnesium and iron zoning profiles of garnets from Phillipston, Massachusetts. The generalized model confirms the development of zoning during the retrograde growth of garnet in the late stages of the Acadian orogeny.
    Type of Medium: Electronic Resource
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  • 9
    ISSN: 1420-9136
    Keywords: Thin film ; diffusion coefficients ; ion microprobe
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Few diffusion coefficient values have been measured for silicate minerals at pertinent geologic conditions because of experimental restrictions. Until recently, analysis of diffusion couples was conducted principally with electron microprobes which have rather poor spatial resolution (micrometer scale). Ion microprobe analyses, however, eliminate many of the previous experimental restrictions; in depth profile mode they have excellent spatial resolution (tens of angstroms) and diffusion couples can be analyzed normal to the interface. Diffusion couples analyzed by ion microprobe must be well-defined and uniform; previous methods using solution precipitates to form the diffusion couples were heterogeneous and had limited success. A new approach, the thermal evaporation of25MgO under high vacuum onto a crystalline substrate (oxide, silicate), produces a 1000 Å thick25MgO x (x〈1) thin film. This method yields an excellent diffusion couple for low-temperature diffusion experiments. Diffusion anneal experiments using this approach for garnet provide a Mg self-diffusion coefficient ofD=0.60±0.09×10−21 m2/s at 1000°C (logFO2=−11.3,P=1 atm,X Almandine=0.24).
    Type of Medium: Electronic Resource
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  • 10
    ISSN: 1432-0495
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract A 6.500-meter reach of western Chesapeake Bay shoreline (lower Mayo Peninsula) lost about 1.1×106 cubic meters of sediment (equivalent to 170 cubic meters lost per meter of shoreline) between 1846 and 1932, when the first aerial photographs show the shoreline already substantially protected by a system of groins and intermittent bulkheading. These structures have eliminated the fastland as a source of erodable material, and have starved the supply of sand for littoral drift, thus limiting the extent of the beaches to the remaining groin fields. Volumes of sediment involved in these impacts are small in the overall sediment budget. Bulkheads produce no deficit in the budget since scouring of the beaches on their seaward sides makes up for the decreased erosion of protected fastland. Groins trap little of the potential littoral drift (computed to be about 104 cubic meters per meter of shoreline per year). The sand supply in the remaining beaches is nearly equivalent to the annual loss of sediment from the entire shoreline system due to the long-term rate of erosion of the shoreline and nearshore between 1846 and 1932.
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