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1.
In this article we focus on the multiplicities of resonances, ratios of resonant over non-resonant states and rescattering processes in heavy ion collisions. Therefore we utilize a hadron transport model (UrQMD v1.3). We find that rescattering of decay particles is of great importance when studying resonances in a hadronic medium. 相似文献
2.
D. Andrae U. Häußermann M. Dolg H. Stoll H. Preuß 《Theoretical chemistry accounts》1990,77(2):123-141
Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z–28)+-core orbitals of the second row transition elements and the M(Z–60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results. 相似文献
3.
Dieter Seebach Laurent Schaeffer Franois Gessier Pascal Bindschdler Corinna Jger Delphine Josien Sascha Kopp Grald Lelais YogeshR. Mahajan Peter Micuch Radovan Sebesta BerndW. Schweizer 《Helvetica chimica acta》2003,86(6):1852-1861
Multigram amounts of suitably protected β2‐amino acids with 17 of the 20 proteinogenic side chains are prepared by diastereoselective reactions of Li, B, or Ti enolates of the corresponding 3‐acyl‐4‐isopropyl‐5,5‐diphenyloxazolidin‐2‐ones (acyl‐DIOZ; 1 ) with appropriate electrophiles (amidomethylation, hydroxyalkylation, (benzyloxycarbonyl)methylation) in yields of 55–90% and with diastereoselectivities of 80 to >97% (Scheme). The primary products 2 – 8 thus obtained are converted to protected β2‐amino acids by standard procedures (Table 1). Many of the DIOZ derivatives are highly crystalline compounds (31 X‐ray crystal structures in Table 2). The chiral auxiliary DIOZ, readily prepared in either enantiomeric form, is recovered with high yield. 相似文献
4.
Optical sensor systems for bioprocess monitoring 总被引:3,自引:0,他引:3
Bioreactors are closed systems in which microorganisms can be cultivated under defined, controllable conditions that can be optimized with regard to viability, reproducibility, and product-oriented productivity. To drive the biochemical reaction network of the biological system through the desired reaction optimally, the complex interactions of the overall system must be understood and controlled. Optical sensors which encompass all analytical methods based on interactions of light with matter are efficient tools to obtain this information. Optical sensors generally offer the advantages of noninvasive, nondestructive, continuous, and simultaneous multianalyte monitoring. However, at this time, no general optical detection system has been developed. Since modern bioprocesses are extremely complex and differ from process to process (e.g., fungal antibiotic production versus mammalian cell cultivation), appropriate analytical systems must be set up from different basic modules, designed to meet the special demands of each particular process. In this minireview, some new applications in bioprocess monitoring of the following optical sensing principles will be discussed: UV spectroscopy, IR spectroscopy, Raman spectroscopy, fluorescence spectroscopy, pulsed terahertz spectroscopy (PTS), optical biosensors, in situ microscope, surface plasmon resonance (SPR), and reflectometric interference spectroscopy (RIF). 相似文献
5.
Bauer O Guerasimova A Sauer S Thamm S Steinfath M Herwig R Janitz M Lehrach H Radelof U 《Rapid communications in mass spectrometry : RCM》2004,18(16):1821-1829
Peptide nucleic acid (PNA) is a novel class of DNA analogues in which the entire sugar-phosphate backbone is replaced by a pseudopeptide counterpart. Owing to its neutral character and the consequent lack of electrostatic repulsion, PNA exhibits very stable heteroduplex formation with complementary nucleic acid that is essentially ionic strength independent and enables hybridization under minimum salt conditions. This feature as well as its superior ion stability and easy ionization compared to DNA renders PNA very attractive for hybridization-based matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOFMS) applications. We have developed an approach to DNA characterization that takes advantage of multiplexed PNA hybridizations analyzed by MALDI-TOFMS. Our motivation was the further development of oligonucleotide fingerprinting, an efficient technique for cDNA and genomic DNA library characterization. Through positive 'charge-tagging' of PNA the efficiency of detection in MALDI-TOFMS was considerably enhanced permitting an unparalleled degree of multiplexing. Results from the simultaneous hybridization of 21 charge-tagged PNA hexamer oligonucleotides showed that genomic DNA and cDNA clones are successfully characterized on the basis of their hybridization profiles. The degree of multiplexing achieved may render a significant increase in throughput and hence efficiency of oligonucleotide fingerprinting possible. 相似文献
6.
Hermann Stoll Gerhard Wagenblast Heinzwerner Preuβ 《Theoretical chemistry accounts》1980,57(2):169-178
Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6. 相似文献
7.
Lindén AA Hermanns N Ott S Krüger L Bäckvall JE 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,11(1):112-119
Eight different flavin derivatives have been synthesized and the electronic effects of substituents in various positions on the flavin redox chemistry were investigated. The redox potentials of the flavins, determined by cyclic voltammetry, correlated with their efficiency as catalysts in the H2O2 oxidation of methyl p-tolyl sulfide. Introduction of electron-withdrawing groups increased the stability of the reduced catalyst precursor. 相似文献
8.
Synthesis and electronic properties of a dinuclear (bpy)(2)Ru(II) polypyridyl complex are described in which the bridging ligand consists of two dipyridophenazines fused to a formally antiaromatic dehydro[12]annulene and where the electronic and electrochemical properties of the complex are markedly influenced by the cyclic all-carbon core. 相似文献
9.
Lukas M. Müller-Wirtz Daniel Kiefer Joschua Knauf Maximilian A. Floss Jonas Doneit Beate Wolf Felix Maurer Daniel I. Sessler Thomas Volk Sascha Kreuer Tobias Fink 《Molecules (Basel, Switzerland)》2021,26(9)
High inspired oxygen during mechanical ventilation may influence the exhalation of the previously proposed breath biomarkers pentanal and hexanal, and additionally induce systemic inflammation. We therefore investigated the effect of various concentrations of inspired oxygen on pentanal and hexanal exhalation and serum interleukin concentrations in 30 Sprague Dawley rats mechanically ventilated with 30, 60, or 93% inspired oxygen for 12 h. Pentanal exhalation did not differ as a function of inspired oxygen but increased by an average of 0.4 (95%CI: 0.3; 0.5) ppb per hour, with concentrations doubling from 3.8 (IQR: 2.8; 5.1) ppb at baseline to 7.3 (IQR: 5.0; 10.8) ppb after 12 h. Hexanal exhalation was slightly higher at 93% of inspired oxygen with an average difference of 0.09 (95%CI: 0.002; 0.172) ppb compared to 30%. Serum IL-6 did not differ by inspired oxygen, whereas IL-10 at 60% and 93% of inspired oxygen was greater than with 30%. Both interleukins increased over 12 h of mechanical ventilation at all oxygen concentrations. Mechanical ventilation at high inspired oxygen promotes pulmonary lipid peroxidation and systemic inflammation. However, the response of pentanal and hexanal exhalation varies, with pentanal increasing by mechanical ventilation, whereas hexanal increases by high inspired oxygen concentrations. 相似文献
10.
Sascha Kubitzky Prof. Mariano Venanzi Dr. Barbara Biondi Dr. Raffaella Lettieri Dr. Marta De Zotti Dr. Emanuela Gatto 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(8):2810-2817
External stimuli are potent tools that Nature uses to control protein function and activity. For instance, during viral entry and exit, pH variations are known to trigger large protein conformational changes. In Nature, also the electron transfer (ET) properties of ET proteins are influenced by pH-induced conformational changes. In this work, a pH-controlled, reversible 310-helix to α-helix conversion (from acidic to highly basic pH values and vice versa) of a peptide supramolecular system built on a gold surface is described. The effect of pH on the ability of the peptide SAM to generate a photocurrent was investigated, with particular focus on the effect of the pH-induced conformational change on photocurrent efficiency. The films were characterized by electrochemical and spectroscopic techniques, and were found to be very stable over time, also in contact with a solution. They were also able to generate current under illumination, with an efficiency that is the highest recorded so far with biomolecular systems. 相似文献