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  • 1
    Digitale Medien
    Digitale Medien
    The electronic structure of small lithium clusters (1991)
    Springer
    Journal of cluster science 2 (1991), S. 203-217 
    Details
    ISSN: 1572-8862
    Schlagwort(e): Lithium metal clusters ; optimized geometries ; ab initio calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Maschinenbau , Physik
    Notizen: Abstract Ab initio molecular orbital calculations using the STO-6G and STO6-21G basis sets have been performed for the cluster series Li n + , Li n , and Li n − (wheren=2–7). Thirty-two optimized structures are discussed and reported, many of which (especially for the anionic structures) have not yet been considered. The calculations suggest that for all three species the optimum geometries are planar. Of the two levels of theories that were investigated, STO-6G//STO-6G and STO6-21G//STO-6G, the latter hybrid theory was found to be less reliable. In particular, for the anionic structures these calculations should provide a platform from which more sophisticated, i.e., configuration interaction, geometry optimization can be performed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00702828
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  • 2
    Digitale Medien
    Digitale Medien
    The electronic structure of small sodium clusters (1992)
    Springer
    Journal of cluster science 3 (1992), S. 229-246 
    Details
    ISSN: 1572-8862
    Schlagwort(e): Sodium metal clusters ; optimized geometries ; ab initio calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Maschinenbau , Physik
    Notizen: Abstract Ab initio molecular orbital calculations using the STO3-21G basis set has been carried out for the cluster series Na n + , Na n , and Na n − (wheren=2–7). The basis set is shown to be reliable compared with more extensive basis sets at the Hartree-Fock level. Thirty-one optimized structures are reported and discussed, many of which (especially for the anions) have not been considered. The STO3-21G//STO3-21G calculations suggest that for most of the species the optimum geometries are planar. In particular, the optimized structures for the anionic species should provide a starting point for more sophisticated configuration interaction calculations.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00702885
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  • 3
    Digitale Medien
    Digitale Medien
    Estimates of the first Dirichlet eigenvalue by using diffusion processes (1995)
    Springer
    Probability theory and related fields 101 (1995), S. 363-369 
    Details
    ISSN: 1432-2064
    Schlagwort(e): 35P15 ; 58C50
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Mathematik
    Notizen: Summary In this note, we adopt a probabilistic method for estimating the first Dirichlet eigenvalue. The results improve or contain some known ones, especially for large dimension. Moreover, our estimates are sharp for some typical cases.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01200501
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  • 4
    Digitale Medien
    Digitale Medien
    On estimation of the logarithmic Sobolev constant and gradient estimates of heat semigroups (1997)
    Springer
    Probability theory and related fields 108 (1997), S. 87-101 
    Details
    ISSN: 1432-2064
    Schlagwort(e): Mathematics Subject Classification (1991): 35S15 ; 60J60
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Mathematik
    Notizen: Summary. This paper presents some explicit lower bound estimates of logarithmic Sobolev constant for diffusion processes on a compact Riemannian manifold with negative Ricci curvature. Let Ric≧−K for some K〉0 and d, D be respectively the dimension and the diameter of the manifold. If the boundary of the manifold is either empty or convex, then the logarithmic Sobolev constant for Brownian motion is not less than max {(d d+2) d 1 2(d+1)D 2 exp [−1−(3d+2)D 2 K],     (d−1 d+1) d K exp [−4D√d K]} . Next, the gradient estimates of heat semigroups (including the Neumann heat semigroup and the Dirichlet one) are studied by using coupling method together with a derivative formula modified from [11]. The resulting estimates recover or improve those given in [7, 21] for harmonic functions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s004400050102
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  • 5
    Digitale Medien
    Digitale Medien
    Logarithmic Sobolev inequalities on noncompact Riemannian manifolds (1997)
    Springer
    Probability theory and related fields 109 (1997), S. 417-424 
    Details
    ISSN: 1432-2064
    Schlagwort(e): AMS Subject Classification (1991): 35P15 ; 60J60
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Mathematik
    Notizen: Summary. This paper presents a dimension-free Harnack type inequality for heat semigroups on manifolds, from which a dimension-free lower bound is obtained for the logarithmic Sobolev constant on compact manifolds and a new criterion is proved for the logarithmic Sobolev inequalities (abbrev. LSI) on noncompact manifolds. As a result, it is shown that LSI may hold even though the curvature of the operator is negative everywhere.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s004400050137
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  • 6
    Digitale Medien
    Digitale Medien
    On order-preservation and positive correlations for multidimensional diffusion processes (1993)
    Springer
    Probability theory and related fields 95 (1993), S. 421-428 
    Details
    ISSN: 1432-2064
    Schlagwort(e): 60J60
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Mathematik
    Notizen: Summary As a continuation of the study by Herbst and Pitt (1991), this note presents two criteria. The first one is on the order-preservation for two (may be different) multidimensional diffusion processes. The second one is on the preservation of positive correlations for a diffusion process.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01192172
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  • 7
    Digitale Medien
    Digitale Medien
    Ab initio calculations of the rotationally resolved infrared spectrum of KNa 2 + (1994)
    Springer
    Theoretical chemistry accounts 88 (1994), S. 131-145 
    Details
    ISSN: 1432-2234
    Schlagwort(e): KNa 2 + ; Rotationally resolved infrared spectrum ; Potential energy surface
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Ab initio variational calculations were performed on the rotationally resolved infrared spectrum of KNa 2 + . A discrete potential energy surface was generated using the configuration interaction ansatz coupled with the frozen core approximation, from which an analytical representation was obtained using a power series expansion employing a Dunham expansion variable. This force field was embedded in an Eckart-Watson rovibrational Hamiltonian, from which eigenfunctions and eigenenergies were calculated. An SCF dipole moment surface was generated and used to calculate absolute line intensities and square dipole matrix elements between the vibrational ground state and the lowest-lying excited states for some of the most intense transitions within the P, Q and R branches.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114786
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  • 8
    Digitale Medien
    Digitale Medien
    Application of coupling methods to the Neumann eigenvalue problem (1994)
    Springer
    Probability theory and related fields 98 (1994), S. 299-306 
    Details
    ISSN: 1432-2064
    Schlagwort(e): 58G32 ; 58C50
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Mathematik
    Notizen: Summary By using coupling methods, some lower bounds are obtained for the first Neumann eigenvalue on Riemannian manifolds. This method is new and the results improve some known estimates. An example shows that our estimates can be sharp.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01192256
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  • 9
    Digitale Medien
    Digitale Medien
    Limited tryptic digestion of recombinant human interleukin-2: Structure-binding relationships with the α chain of the interleukin-2 receptor (1993)
    Springer
    The protein journal 12 (1993), S. 435-442 
    Details
    ISSN: 1573-4943
    Schlagwort(e): Limited proteolysis ; interleukin-2 ; interleukin-2 receptor ; interleukin-2/interleukin-2 receptor complex ; structure-binding relationships
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The surface topography and structural features of interleukin-2 (IL-2) in relation to its interaction with the α subunit of its receptor (IL-2Rα) have been probed by limited tryptic digestion followed by detailed structural analyses. Four sensitive cleavage sites in IL-2 (Lys8, Lys9, Lys35, and Arg38) were identified as surface amino acids, suggesting that they are potential binding sites for IL-2Rα. To examine the involvement of these residues in IL-2Rα binding, a truncated IL-2 molecule lacking the amino-terminal residues through Arg38 was generated and it was found to be incapable of binding IL-2Rα in a solid-phase receptor binding sequencing assay. These studies have led to the conclusion that the IL-2Rα contact region of IL-2 includes residues Lys35 and Arg38. This finding is supported by the refined three-dimensional structure of IL-2 in which these residues are located outside of the compact bundle of four helices and thus are readily available for interaction with IL-2Rα.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01025043
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  • 10
    Digitale Medien
    Digitale Medien
    Sequencing of Gel-Isolated Proteins Using Microblotter Capillary Liquid Chromatography-Electrospray Mass Spectrometry (1999)
    Springer
    The protein journal 18 (1999), S. 337-347 
    Details
    ISSN: 1573-4943
    Schlagwort(e): Capillary HPLC-MS ; protein sequencing ; microblotter ; gel electrophoresis ; electrospray mass spectrometry
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Enzymatic digests of proteins isolated by sodium dodecyl sulfate–polyacrylamide gel electrophoresis (SDS–PAGE) were separated by capillary high-performance liquid chromatography (HPLC). The column eluate was split to an electrospray mass spectrometer on one side and to both a UV detector and a microblotter on the other side. Using the microblotter, the peptides eluted from the column were collected directly onto a polyvinylidene difluoride (PVDF) membrane for Edman sequencing. Thus, a peptide mass map from the mass spectrometric analysis and a prepared PVDF membrane for subsequent Edman sequencing were generated in a single experiment. The addition of molecular mass information to the blotted LC eluate is useful for determining the most important peaks to undergo Edman sequencing. Coupling the capillary HPLC with a microblotter to electrospray mass spectrometry provides an integrated system for separation, collection, and structural analysis of protein digests. It provides high levels of sensitivity, recovery, and convenience for protein characterization. Proteins loaded onto SDS–PAGE at low picomole levels can be analyzed by the new integrated system.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1023/A:1021095613993
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