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  • 2000-2004  (43)
  • 1975-1979  (1.260)
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  • Atomic, Molecular and Optical Physics  (745)
  • Life Sciences  (558)
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  • 1
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000) 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 17-29 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The dynamic behaviour of biofilters intended to remove toluene and xylene from air was studied during transient states. Laboratory scale biofilters were filled with a mixture of peat, bark and wood and inoculated with a mixed microbial population. Toluene and xylene were applied both as single pollutants and as mixtures. Attention was focused on the evaluation of the following transients: the response of biofilters to step changes and peaks in pollutant concentrations, the effect of changes between single and multiple pollutant loadings and the response to shutdown periods.The biofilters demonstrated a good dynamic stability during transient states induced by change in inlet pollutant concentrations. Their time periods did not exceed three hours. No interaction between xylene and toluene degradation was observed during changes in loading with single pollutants or their mixture. The performance interruptions lasting less than 24 hours were found to have no significant influence on the removal efficiency of biofilters. When the biofilters were reacclimated after longer starvation periods, a short temporary decrease in efficiency whose minimum and duration were proportional to the length of a preceding shutdown period was observed. The longest starvation period (7 days) resulted in a reacclimation lasting 7 hours only. Adaptations of a microbial population to new operating conditions as well as sorption/desorption processes were suggested as the main factors influencing the dynamic reponse characteristics.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 31-38 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: In this paper, the in vivo decolourization of the polymeric dye Poly R-478 by semi-solid-state cultures of Phanerochaete chrysosporium BKM-F-1767 (ATCC 24725) was investigated, employing corncob as a support. In order to stimulate the ligninolytic system of the fungus, the cultures were supplemented with veratryl alcohol (2 mM) or manganese (IV) oxide (1 g/l).Maximum manganese-dependent peroxidase (MnP) and lignin peroxidase (LiP) activities of around 2,000 U/l and 400 U/l were attained by the former, whereas the activities reached by the latter were of about 1,500 U/l and 200 U/l, respectively. Furthermore, laccase activity (around 150 U/l) was only detected in manganese (IV) oxide supplemented cultures.The polymeric dye Poly R-478 (0.02 w/v) was added to three-day-old cultures. A percentage of biological decolourization of about 85% was achieved using cultures supplemented with veratryl alcohol, whereas MnO2 cultures showed a rather lower percentage of around 58% after nine days of dye incubation. Moreover, a correlation between MnP activity and Poly R-478 decolourization could be observed, indicating that this enzyme is mainly responsible for dye degradation.In the present work, the in vivo decolourizing capability of the ligninolytic complex secreted by P. chrysosporium was investigated under the above-mentioned cultivation conditions, employing a model compound, such as the polymeric dye Poly R-478.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 53-64 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: An advanced primary treatment process for a municipal waste water was systematically studied, using a bio-flocculation-adsorption, sedimentation and stabilzation process (BSS). It was shown that the organic removal efficiency was higher than that of the traditional primary treatment processes but lower than that of the traditional secondary treatment processes. Both adsorption and bio-flocculation played an important role in the removal of pollutants. The activated sludge within the bio-flocculation-adsorption tank could be considered a bio-flocculent which improved the quality of the effluent from the primary treatment process. As the effluent of the BSS process did not meet the requirements for a typical secondary effluent, the process may be regarded as an advanced (or enhanced) primary treatment process, suitable for waste water containing a high concentration of suspended solids and colloidal particles.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 67-73 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The concentration of airborne fungal spores and bacteria as related to room temperature, humidity and occupancy levels within a library building in Singapore was determined. Measurement of indoor air quality with respect to microorganisms is of particular importance in tropical environments due to the extensive use of air-conditioning systems and the potential implications for human health. This study has revealed a number of interesting relationships between the concentrations of fungal spores and bacteria in relation to both environmental and human factors. The levels of fungal spores measured in the indoor environment were approximately fifty times lower than those measured outside, probably because of the lowered humidity caused by air-conditioning in the indoor environment. The variation in fungal spore concentration in the outdoor environment is likely to be due to the diurnal periodicity of spore release and the response to environmental factors such as light temperature and humidity. The indoor concentration of fungal spores in air was not clearly correlated to concentrations measured in air outside of the library building and remained relatively constant, unaffected by the difference in the numbers of occupants in the library. In contrast, the indoor concentrations of bacteria in air were approximately ten times higher than those measured outdoors, indicating a signficant internal source of bacteria. The elevated levels of indoor bacteria were primarily attributed to the number of library occupants. Increased human shedding of skin cells, ejection of microorganisms and particulates from the respiratory tract, and the transport of bacteria on suspended dust particles from floor surfaces probably accounts for the strong positive correlation between occupancy levels and the concentration of bacteria in internal air.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 8
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000) 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 9
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 96-96 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 87-96 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Preliminary results on the novel use of the bacterium Thiobacillus ferrooxidans (ATCCJ 3598 and ATCC33020) for the micro-machining (or biomachinig) of metals are reported. Biomachning is a controlled microbiological process to selectively form microstrucutures on a metal work-piece by metal removal (or dissolution) using microorganisms. Applying copper and mild steel as work-pieces, it was shown that the mass removed increased proportionately with machining time. In another experiment, the work-pieces were coated with organic photo-resistive materials to mask (i.e. protect) certain regions of the metlas, thereby defining the microstructure to be formed. The unmasked regions were successfully biomachined; the final machined profile was shown to be similar to the coating image on the original metal. Although biomachining proceeded at a slower rate than chemical machining, the undesired leaching of the metal in the region under the masked area (termed undercutting) was not as severely encountered when compared with the latter. This work demonstrates the potential use of microorganisms for the biomachining of metals. As a “green process”, the innovative use of T. ferrooxidans for the micro-machining of metals opens up the possibility of biomachining as an alternative to conventional metal processing.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 11
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: During the microbial treatment of a sandy model soil artificially contaminated with polycyclic aromatic hydrocarbons (PAHs), a large residual pollution was found. The remainig PAHs were sorbed into the micropores of the soil and were therefore not bioavailable. Using a lab-scale precolator, the microbially pretreated soil was subjected to aftertreatment with surfactants with the aim of further degradation of its pollution. Two commercial nonionic surfatants of the polyethoxylate type, Präwozell F1214/5 N and Sapogenat T-300, were used. The surfactants differ both in their physicochemical properties (CMC value, PAH solubilization capacity, adsorption onto soil) and in their microbial degradability. During aftertreatment under permanently aerobic conditions, only a weak PAH accumulation in the liquid phase was observed, which was due to a low solubilization rate as well as to simultaneous microbial degradation of the dissolved PAHs. Temporary anaerobiosis successfully suppressed the microbial degradation of both the surfactant and the solubilized PAHs, resulting in a more intensive PAH accumulation. But the PAH content of the soil - the essential criterion for evaluating the efficiency of surfactant application - was not decreased to a larger extent with surfactants than without them. To find out why the surfactants failed to act, the surfactant and hydrocarbon distribution among the liquid and solid phases was studied in mixtures of phenantherne-spiked solis and Präwozell-containig liquids; at heavy phenanthrene loading, the aqueous phase was saturated with PAH; at weak loading, it was unsaturated. Model-aided data analysis showed that the soil may contain PAH in two fractions: strongly sorbed into soil pores and, in the case of heavy loading, also weakly attached to the soil surface. The latter is easily extractable, resulting in a PAH-saturated liquid, while strongly adsorbed PAH is only partially dissolved due to competition between the micelles and the soil pores for the PAH. The microbially pretreated soil contains only strongly bound PAHs, which are as difficult to extract by surfactants as they are poorly accessible for microbes.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 12
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Autochthonous bacteriocenoses in semiarid soils in Patagonia were found to be capable of rapidly adapting to high contamination with crude oil. This adaptation at community level is due to the selective enrichment of hydrocarbon-utilizing bacteria always present in these soils. Immediately after a heavy contamination with crude oil, the authochthonous bacteriocenosis contained about 28% hydrocarbon-utilizing bacteria which could be classified into eight ecotypes with characteristic metabolic profiles. Mainly n-alkanes were used as growth substrates of representative strains. After seven months' exposure to crude oil, the bacteriocenosis consisted almost entirely of hydrocarbon-utilizing bacteria. At least fourteen ecotypes were distinguishable, and the majority of representative strains were able to metabolize a broad spectrum of aliphatic and aromatic hydrocarbons. Corresponding to the significant alteration of the physiological diversity, drastic changes to the taxonomic diversity were also found. Whereas at the beginning of the study the autochthonous bacteriocenoses were dominated by GRAM-positive genera of the Actinomycetales (Dietzia, Gordona, Nocardia, Rhodococcus, Streptomyces) with high ecological potency, after just two months' exposure to crude oil, GRAM- negative bacteria (especially Pseudomonas stutzeri) became predominant within the hydrocarbon-utilizing bacteriocenoses accompanied by some GRAM-positive genera of the Actinomycetales with a significantly lower abundance. These findings underline the importance of Pseudomonas and some genera of Actinomycetales for processes of natural attenuation and the technically supported in situ bioremediation of soil polluted by crude oil in Patagonia.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 13
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 149-159 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Some parameters of the production of an alkaline protease by Rhizopus oryzae in the solid state fermentation of wheat bran were optimized. Using the optimum parameters of an inoculum age of 7 days, an incubation time of 9 days, an amount of CZAPEK-DOX (liquid medium) of 6 ml/g bran and an incubation temperature of 33°C, an activity of 50 U/g bran was achieved. The initial pH of the CZAPEK-DOX medium had little effect. Re-incubation of mouldy bran with only fresh CZAPEK-DOX yielded 3 times total activity compared to single-cycle fermentation. As for the effect of the amount CZAPEK-DOX medium, the water constituent contributed more to activity increase than did the salt component. The ARRHENIUS activation energies were 23 and 7.9 kcal/mole below and above the optimum of 33°C, respectively. In all the studies, along with protease production, variation of protein content and specific activity were also observed. Attempts were made to explain the effects and also gauge their implications for large-scale production.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 14
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 184-184 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 15
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000) 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 16
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 187-187 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 17
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 189-201 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Desulfovibrio vulgaris strain PY1 was isolated from a 3-chlorobenzoic acid (3CBA) degrading anaerobic enrichment culture, using anaerobic Percoll density centrifugation. When grown on pyruvate (20 mM), in the absence of sulphate and under strict anaerobic conditions, this organism converted not only the co-substrates benzoate (BA), 3-amino-BA and 3CBA to the corresponding alcohols but also ten other different halogenated benzoic acids, viz., 4-Cl-, 3-Br-, 4-Br-, 3-I-, 3-F-, 4-F-, 2,4-di-Cl-, 2,5-di-Cl-, 3,4-di-Cl- and 3,5-di-Cl-BA. This was verfied with HPLC and GC/MS spectrometric analyses. The yields of the co-substrate converted after 30 days of growth were between 20% and 88%, depending on the compounds which had been added at initial concentrations of 500 μM. Sulphate, sulphite, thiosulphate and disulphite inhibited the formation of 3-Cl-benzyl alcohol (3CBOH), i.e. a 97 to 99% inhibition, and nitrate and sulphur had no effect (a 7-10% inhibition). In cell-free extracts, the reduction of 3CBA to 3CBOH required strict anaerobic conditions, pyruvate or H2 as electron donors and the addition of methylviologen (MV), FAD, FMN or ferredoxin as electron carriers. The specific activity of the reduction of 3CBA to 3CBOH in crude extract was 5.3 nmol/(mg protein min). The reaction was not inhibited by additions of sulphate or sulphite (5 mM), but was completely inhibited at concentrations of 10 mM 3CBA or 50 mM BA. A carboxylic acid reductase (aldehyde dehydrogenase), which acted on non-activated 3CBA and was responsible for the reduction of 3CBA to 3-Cl-benzaldehyde, was found in the solube fraction (94% of the total activity). These results demonstrate that strain PY1 was able to effectively reduce a wide range of halogenated benzoic acids to the corresponding alcohols.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 18
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 203-218 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The recent upsurge in information technology has provided the international community with an easy access to professional journals (e.g. Electronic Journal of Biotechnology at http://www.ejb.org; etc.), discussion groups (e.g. bioenergy@cret.org; digestion@crest.org; etc.) and recently to electronic international conferences (e.g. ICIBS; http://www.cid.harvard.edu/cidbiotech, etc.) as well as a series of biotechnological information material (e.g. http://www.psrast.org, etc.) to stay in contact and receive up-to-date information in biotechnology. There is no doubt that this new technology will be more cost effective in future and reach more people in communities around the globe.This review reports on one such an electronic conference aiming at bridging the communication gap between developed and developing countries. This conference dealt with integrated biosystems and has provided an excellent forum for more than 100 active participants from all regions of the world. As has been demonstrated in this review, the conference was able to show the very different approaches towards the use of biotechnology in developed and developing countries, cold and tropical climate regions owing to their different ecological, economical and societal problems. It also demonstrated very clearly that the field of molecular genetics and/or genetic engineering is not a priority issue in developing countries, but rather the need for clean technologies, multiproduct formation through socio-economic integrated biosystems, e.g. incorporating microbial waste management into agro-industries, in human activities and their roles in creating better health conditions, a better environment and sustain development.It is hoped that this review will lead to a greater use of the electronic facilities available to inform and educate both the northern and the southern communities more readily of their needs and requirements to improve understanding and efforts for a sustainable future.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 19
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 275-288 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The purpose and scope of this article is to introduce capable zeolites into downstream processing of natural compounds, especially flavour compounds like 2,5-dimethyl-4-hydroxy-3(2H)-furan-3-one (Furaneol®Furaeol is a registered trademark of FIRMENICH, Ch). The synthesis and the recovery of Furaneol from L-rhamnose are presented. Therefore adsorption isotherms of the zeolites ZSM5 and DAY with varying modules have been determined and adsorption experiments using model and reaction mixtures of Furaneol synthesis were performed and will be discussed.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 20
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A fermentation process for manufacturing 1,4-piperazinium-(L,L)-dilactate from renewable raw materials and a method for processing this product into L,L-dilactide are described. Lactic acid fermentation with Lactobacillus paracasei was modified in such a way that pH control occurred by using an aqueous solution of piperazine as a correcting agent instead of sodium hydroxide solution. The production of a stoichiometrically composed piperazinium lactate was possible when the pH was 5.0. From 5.0 kg of glucose and 2.15 kg of piperazine, 6.65 kg of 1,4-piperazinium-(L,L)-dilactate were formed in the fermentation process. Separation from fermentation broth, purification and concentration of the product in aqueous solutions were carried out by means of ultrafiltration, nanofiltration and electrodialysis. Total product retention by the membranes used was about 33%. The crystalline salt was obtained by vacuum evaporation. Processing of the 1,4-piperazinium-(L,L)-dilactate into L,L-dilactide was performed in a special glass reactor. A product yield of 70% was achieved. The purified product was characterized by elementary analysis, as well as solubility behaviour, polarity and spectroscopic data. An overall process consisting of the stages fermentation, purification and concentration of piperazinium dilactate as well as cyclization of the latter to dilactide is described.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 21
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 305-312 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Because of the growing utilization of renewable raw materials, the technical use of lignocellulosic fibres from wood and other annual plant materials is becoming increasingly important. The conventional production process of fibreboards is characterized by high-energy consumption and use of ecologically insecure synthetic lesins. Approximately 40 to 45% of the total energy expenditure are used for the thermo-mechanical pulping. Because of high plastication temperatures, an inactive lignin crust on the fibre surface is formed. For that reason, for glueing of the fibres, urea formaldehyde and melamin resins are usually used. The costs for the resin amount to approximately 50% of the entire material costs. In addition, environmental problems are caused. The aim of our investigation is the reduction of energy and resin consumption by enzymatic modification of wood chips and the enzymatic activation of the inherent bonding strength of the material. The first industrial use of fungi for the modification of wood was in the production of “Myco wood”. Pleurothus ostreatus and Trametes versicolor were applied for nonsterile delignification of beech wood. The present investigation of the authors deals with the mycological pre-treatment of wood chips in order to reduce the energy consumption during wood pulping. The screening results favour the brown rotter Gleophyllum trabeum for pinewood (Pinus silvestris) and the white rotter Trametes hirsuta for beech (Fagus silvatica). Both species show resistance against mould fungi. The use of submerged inoculum of these fungi has the advantage over wheat inoculum that the lag phase is less than 12 hours and that the addition of nutrients or fungicides is not necessary. Short-time wood chip incubation results in a 40% decrease of energy consumption during thermo-mechanical pulping and in improved fibreboard properties. Lignin reduction could not be determined by gravimetrical and x-ray microanalysis.Comparative investigations of fibre incubation using laccase, a submerged culture of Trametes versicolor and rape straw fibres show a high increase in bending and tensile strength and an improvement in the hygroscopic properties of glue-free fibre boards for the last two incubation kinds. Similar effects have been obtained incubating pine wood fibres for the production of fibre sheets with enzyme medium of Trichoderma reseei.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 22
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 335-350 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: During the 20th century, important relationships developed between the oil industry and both microbiological and biotechnological research. Basic microbiological research has played an important role in both the exploration and production sectors of the oil industry, but as the maturity of the industry has progressed, such contributions have been relegated with respect to their importance. With respect to refining and petrochemicals manufacture, process routes have been extensively researched, but only rarely have the biotechnological solutions developed satisfied the economic criteria that resulted in major investment. In fact, situations exist where investment has occurred, but project life was unrealistically short, suggesting a need for extreme caution when evaluating biotechnological processes for the oil industry. However, as far as engineered processes for both biotreatment and bioremediation are concerned, the fundamental research that has underpinned other areas of hydrocarbon microbiology will finally prove to be of both technical and economic value, in ensuring that the essential needs of treatment, rather than disposal, and restoration, rather than environmental destruction, can be satisfied by the oil and other industries involved in both geochemical manipulation and natural resource exploitation.
    Materialart: Digitale Medien
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  • 23
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 369-372 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The influence of different growth-limiting factors - namely the sources of carbon, nitrogen and phosphorus and the dilution (growth) rate - on the ice-nucleation activity of Pseudomonas syringe CCM 4073 was studied. A higher ice-nucleation activity was observed at a lower dilution (growth) rate (D = 0.1 h-1) than at a higher dilution (growth) rate (D = 0.3 h-1). Remarkable differences in ice-nucleation activity were found in its dependence on the growth-limiting factor. The highest ice-nucleation activity was observed under carbon limitation (T90 = -2.7°C), a medium activity under nitrogen limitation (T90 = -5°C) and lowest activity under phosphorus limitation (T90 = -12.3°C). After the addition of excess nitrogen or phosphorus to steady-state cultures, the ice-nucleation activity was restored.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 24
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Continuous counter-current chromatographic processes have been successfully used in the petrochemical and sugar industry over the last 30 years. Only recently has simulated moving bed (SMB)-technology attracted widespread interest in the pharmaceutical industry, mainly as a very efficient system for chromatographic enantioseparation. The application of this technique to the downstream processing of biotechnological products requires some specific changes to meet the special demands of bioproduct isolation. Production processes are set up on an multi-ton scale, for example, for the purification of fructose with both yield and purity higher than 90%. Examples for other mono- and oligosaccharides are reported. In the purification of fatty acids or fat soluble vitamins, SMB technology under supercritical fluid conditions gives additional benefits and increases the productivity by a factor of four when a pressure gradient is applied. Another field of operation is the isolation of drug compounds from natural sources where different batch- and SMB-chromatographic steps could be successfully combined. First examples are reported for cyclosporine A and paclitaxel isolation. Finally, step-gradient elution modes can be used continuously, as demonstrated for the isolation of monoclonal antibodies.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 25
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 26
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 65-65 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 27
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 28
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 41-52 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Studies were carried out to evaluate the feasibility of using coffee industry residues, viz. coffee husk, coffee leaves and spent coffee ground as substrates in solid state fermentation (SSF) to cultivate edible mushrooms Pleurotus. Eight strains of Pleurotus ostreatus and two strains of Pleurotus sajor-caju were screened on a medium prepared from aqueous extract of coffee husk and agar. Based on best mycelial growth (9.68 mm/day) and biomass production (43.4 mg/plate in 9 days at 24°C), the strain P. ostreatus LPB 09 was selected for detailed studies. SSF was carried out using these substrates under different moisture conditions (45-75%) and spawn rates (2.5-25%). In general, although a 25% spawn rate appeared superior, the 10% spawn rate was recommended for all the three substrates in view of the process economics, as there was not any significant difference in the increase with 10 to 15%. The ideal moisture content for mycelial growth was 60-65% for coffee husk and spent coffee ground, and 60-70% for coffee leaves. The biological efficiency (BE), which is defined as the ratio of the weight of fresh fruiting bodies to the weight of dry substrate, multiplied by 100, and which indicates the fructification ability of the fungus for utilizing the substrate, was best with coffee husk. With coffee husk as the substrate, the first fructification occurred after 20 days of inoculation, and the biological efficiency reached about 97% after 60 days. When coffee leaves were used as the substrate, no fructification was observed even upon prolonged cultivation. With spent ground as the substrate, the first fructification occurred 23 days after inoculation and the biological efficiency reached about 90% in 50 days. There was a significant decrease in the caffeine and tannin contents (61 and 79%, respectively) of coffee husk after 60 days. It was remarkable to observe that caffeine was adsorbed onto the fruiting body (0.157%), indicating that it was not completely degraded by the fungal culture. However, no tannins were found in the fruiting body, indicating that the fungal strain was capable of degrading them. The results showed the feasibility of using coffee husk and spent coffee ground as substrates without any pre-treatment for the cultivation of edible fungi in SSF, and provided one of the first steps towards an economical utilization of these otherwise unutilized or poorly utilized residues.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 29
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 75-81 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Serratia marcescens biovar A2/A6 is able to produce a red pigment as a secondary metabolite which has antimicrobial activity. This paper describes its growth and biopigment formation in batch cultures, in media containing different concentrations of lactic acid and beef extract as carbon and nitrogen sources, respectively. An unstructured model has also been developed to describe its growth, lactic acid uptake and biopigment formation. The comparison of simulated and experimental data shows that the proposed model predicts reasonably well the system behaviour over a range of conditions.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 30
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 97-98 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 31
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 119-128 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The increasing requirements in wastewater treatment have led to the development of new wastewater treatment processes based on the know-how and experience in reaction and process engineering of the chemical industry. Due to their compactness, closed operation and high flexibility, these new processes show a large potential for process integration and significant cost reduction in particular for highly polluted industrial wastewaters.This paper discusses the HCR (high-performance compact reactor) - process, developed at the Mass Transfer Laboratory of the Technical University of Clausthal within the last decade. This process has been realized in more than 30 technical applications with a volume loading of up to 70 kg COD/m3 d and an energy consumption of about 0.4 kWh per kg CODelim.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 32
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 33
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 34
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 161-168 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Five different chemical reagents and γ-rays were tested for the sanitization of immobilized biocatalysts with high penicillin G acylase (PGA) activity. The most effective chemical reagents were N-cetyl-N,N,N-trimethylammonium bromide (CTAB) and 2-isopropyl-5-methylphenol (thymol). The optimum concentration of CTAB for the treatment of the immobilized enzyme was 0.25% [w/v] and 1 h, for immobilized cells 0. [w/v] and 3 h. The optimum concentration of thymol for the immobilized enzyme was found to be 0.1% [w/v] and 1 h, for immobilized cells 0.27% [w/v] and 2 h. The optimum dose of γ-rays for the sanitization of the immobilized enzyme was established as 3.2 kGy, for immobilized cells as 4.5 kGy.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 35
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 169-174 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Nitrogen fixing Anabaena azollae strains isolated from four different Azolla cultures were characterized based on their total protein profile and RAPD profile to study the existing variation among them. As expected, the isolates showed almost similar protein banding patterns, but exhibited differences in 40-70 KDa protein subunits. Polymerase chain reaction of the DNA of the isolates, using four different primers, amplified specific sequences of DNA and showed clear polymorphism among the isolates. The RAPD profile generated the fingerprinting pattern characteristic of each strain based on the sequence of the primers used. Common band sharing observed between the strains A. azollae-RS-KK-SK-AM and A. azollae-RS-KK-SK-RP probably represents maternal inheritance of DNA to the progeny. The polymorphic bands were generated specifically for the isolates A. azollae-RS-KK-SK-RP and A. azollae-RS-KK-SK-AM with primers numbered 2 and 4, respectively, which could be developed as possible markers for these isolates.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 36
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 175-183 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Mature seed-derived callus from an elite Chinese japonica rice cv. Eyl 105 was transformed with a plasmid containing the selectable marker hygromycin phosphotransferase (hpt) and the reporter β-glucuronidase (gusA) genes via particle bombardment. After two rounds of selection on hygromycin (30 mg/l)-containing medium, resistant callus was transferred to hygromycin (30 mg/l)-containing regeneration medium for plant regeneration. Twenty-three independent transgenic rice plants were regenerated from 127 bombarded callus with a transformation frequency of 18.1%. All the transgenic plants contained both gusA and hpt genes, revealed by PCR/Southern blot analysis. GUS assay revealed 18 out of 23 plants (78.3%) proliferated on hygromycin-containing medium had GUS expression at various levels. Genetic analysis confirmed Mendelian segregation of transgenes in progeny. From R2 generations with their R1 parent plants showing 3:1 Mendelian segregation, we identified three independent homozygous transgenic rice lines. The homozygous lines were phenotypically normal and fertile compared to the control plants. We demonstrate that homozygous transgenic rice lines can be obtained via particle bombardment-mediated transformation and through genetic analysis-based selection.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 37
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 202-202 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 38
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 219-233 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The GRAM-positive bacterium Rhodococcus erythropolis K2-3 and the GRAM-negative Ochrobactrum anthropi K2-14 are capable of synergistically degrading 4-(2,4-dichlorophenoxy)butyric acid (2,4-DB). The two strais execute this task in a symbiotic manner, but the nature of the interaction involved in the degradation is only partially understood as yet. An essential first step in elucidating the interaction is to be able to monitor the two strans separately, at the cellular level, within mixed populations. Therefore a method exploiting fluorescently labelled lectin probes was developed. Since Concanavalin A (Con A) binds specifically to R. erythropolis K2-3, it was selected and linked to the fluoresent dye Bodipy 630/650, which has an excitation maximum in the red part of the visible light spectrum. Forward light scatter (FSC) and DNA fluorescence from both strains were also measured to obtain simultaneous information about their physiological states. The three parameters were conveniently monitored by dual and triple excitation flow cytometry in conjunction with double fluorescent staining techniques. In addition, the strains were identified using an epifluorescence microscope. These techniques were found powerful tools for the population analysis of this mixed bacterial system.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 39
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 40
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 235-274 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A quite unconventional, innovative scientific methodology called “macroscopic pattern analysis” is presented in this paper. This approach is more adequate in the case of complex systems than the well-known microscopic, mechanistic approach. Complex systems are not only attracting more engineering interest, but their scientific treatment is increasingly wanted by society due to the manifold problems in Earth's ecosphere. The macroscopic pattern approach will be explained in depth and illustrated in some case studies from the ecosphere (sustainability, hurricanes and avalanches), where nature serves as a teacher for the solution of the sustainability problem. Then, a series of case studies on macropatterns are described showing the problem-solving capacity for anthropo- and technosphere: sustainability in society with an index of sustainability, the eco-social market economy with eco-tech as an instrument, biokinetics, bioreactor mixing and integrated bioprocessing with models, design of cars and houses and even quality of life as an attempt to quantify macropatterns.The innovations are briefly compared in their problem-solving capacity with known approaches such as the microscopic method in science, technology and society (free market economy), including the evaluation of other indices and cleaner production, industrial ecology and zero emission initiative. Finally, a deeper integration of sciences, ethics, arts and nature will be introduced based on the vision with macroscopic pattern analysis, where the different domains of human life are integratable to effect a reconciliation.
    Zusätzliches Material: 22 Ill.
    Materialart: Digitale Medien
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  • 41
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 334-334 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 42
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 313-333 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The impact of hydrocarbon remediation on several enzyme activities (catalase, dehydrogenase, lipase, protease, urease, alkaline phosphomonoesterase, fluorescein diacetate hydrolysis) and microbial properties (biomass-C, respiration, N-mineralization, qCO2, microbial counts) was evaluated in a laboratory study over a period of 10 weeks. A pristine soil was contaminated with diesel oil (10 mg/g soil) or with a mixture of phenanthrene and naphthalene (total amount 1 mg/g soil) and supplemented with inorganic nutrients to give a C:N ratio of 20:1. The corresponding controls consisted of uncontaminated nutrient-supplemented soil. Oil contamination caused a significant initial increase of all biological parameters measured. In the presence of PAHs, biomass-C, respiration, protease activity and heterotrophic counts were significantly enhanced, while urease activity was depressed. N-mineralization was initially, however, reversibly inhibited in the presence of oil and PAHs.The measured parameters behaved differently over time: Biomass-C, respiration and alkaline phosphomonoesterase activity reached a maximum activity after about 2-5 weeks, corresponding to the period during which the majority of hydrocarbons disappeared, and declined thereafter to the background level. Activities of catalase and dehydrogenase also followed this pattern, however, were characterized by fluctuations. Activities of lipase, protease, urease and fluorescein diacetate hydrolysis increased and remained almost constant throughout the incubation period.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 43
    Digitale Medien
    Digitale Medien
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 351-368 
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The action resonance theory (ART), a hypothesis based on a logical extension of EINSTEIN's theory of Brownian movement, suggests that the genotype × environment interaction can be modelled as forceful encounters of the gene-products of an organism with its environment. This model has implications for molecular and cell biology, morphogenesis, evolutionary development via mutation, the mechanism of natural selection and overall function of ecosystems, extending SCHRÖDINGER's programme for molecular biology. Action, a thermodynamic property with the same physical dimensions as angular momentum and PLANCK's quantum of action, is proposed to be reversibly generated as a result of the molecular exchange of quanta, which become resonant at equilibrium, corresponding to an optimum degree of entropy and action for living systems. Because the theory can potentially predict solutions to unsolved problems such as the folding of proteins it has strong implications for successful genetic modification of organisms and for biotechnology in general; the design of a programme of research to test this theory is proposed. A key element in this research programme, improving productivity and sustainability, would be the need to select genetically modified strains in the ecological environment or niche in which they are required to function.
    Materialart: Digitale Medien
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  • 44
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 449-462 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: New techniques have been developed for atomic self-consistent-field calculations by numerical integration. For the origin and tail regions we present analytical expansions which can represent the solutions to high accuracy. For the numerical integration in the central region a five-point generalization of the Numerov formula is used; the error term is of the order h10. While this formula is unstable if used in the customary way, stability is achieved by using a Gaussian elimination technique. The new procedures are tested on the ground state of the helium isoelectronic series; with 251 integration points all quantities are calculated with an inherent accuracy of better than 10-11.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 45
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 463-479 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The coupled-cluster variational-like direct approach to the calculation of ionization and electron attachment energies and of excitation energies is applied to several π-electron model systems, using the PPP Hamiltonian with various parametrizations. A simple approximation, which represents the triexcited clusters in terms of disconnected W1T2 terms, is employed. All the necessary diagrams for both excitation energy and ionization potential (electron affinity) calculations are given in the compact Hugenholtz nonoriented form. The results of the calculations for benzene, trans-butadiene, all-trans-hexatriene, and fulvene are compared with the corresponding full CI results, and the conclusions about the validity and efficiency of this approach are drawn.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 481-489 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The paper reports the study of a possible mechanism of Ca+2 activation of prostaglandin PGF2α on the basis of molecular-orbital and conformation-energy calculations. The electronic charges on various atoms of the molecule have been evaluated from the available crystallographic data by the extended Hückel theory (EHT). Conformation energies were calculated for intrinsic torsional rotations around the C11—C12, C7—C8, and C14—C15 bonds. The minimum energy conformation was found to differ from the crystallographic conformation by 9.3 kcal/mol. Some additional local energy minima are also reported within this range. The calculation of the long-range interchain interaction energy between the α and ω chains shows variation with conformation. The binding site for the Ca+2 ion has been estimated on the basis of the molecular electrostatic potentials. Such a binding site was found near the carboxyl group, which agrees with the current chemical thinking. Changes in the electronic charge distribution due to Ca+2 complexation were studied by EHT method using the supramolecular approach. Calcium complexation decreases the conformation energy by 2-3 kcal/mol and has a small effect on the interchain interaction energy.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 491-497 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Several analogs of valinomycin have been simulated. These are analogs obtained by changing the configuration of the amino acid and hydroxy acid residues one at a time. Nonbonded interactions have been calculated for three conformations of each analog. The electrostatic and polarization contributions to the energy are conformation selective, whereas the Pauli repulsion is the only component which is isomer selective. For the ring chirality considered here the analog of valinomycin having all the three L-valyl residues replaced by D-valyl residues is predicted to be frozen in a “top open” conformation.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 499-510 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The ab initio SCF LCAO-MO method is used to compute the main electronic properties of a purine nucleoside, adenosine, in two specific conformational arrangements (3′-endo conformation of the ribose, gt orientation of the extracyclic CH2OH group, anti orientation of the base with respect to the sugar and 3′-endo conformation of the ribose, gg orientation of the extra-cyclic CH2OH group, syn orientation of the base with respect to the sugar). The results are compared with those performed for the isolated component fragments, adenine and 3′-endo riboses.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 745-750 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Different kinds of improved uncoupled Hartree-Fock methods are proposed for the calculation of second-order perturbation energies. Using these methods inequalities are derived for the error of the uncoupled procedure with geometric approximation.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 731-744 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The use of multiple scattering techniques combined with a statistical exchange potential for the description of the electronic structure of atoms, molecules, and solids depends strongly on the geometry (muffin tin, overlapping spheres, or cellular potentials) and on the form of the electron gas exchange. In this work we compare only the effects of using different geometries. For that purpose we have done calculations on the hydrogen molecular ion and Hartree-type calculations on the hydrogen molecule so that no exchange effects are involved. To avoid arbitrariness in the choice of the sphere sizes we propose a nonempirical criterion that consists of using the set of radii that will minimize the charge in the interstitial region of the molecule or cluster. Some arguments are given to justify this criterion, and to clarify the differences between cellular, overlapping spheres, and muffin-tin geometries. It is found that the cellular geometry gives a very good description around the equilibrium internuclear distance. However, for most systems of interest, exchange will be present. Thus, we have done, for comparison, the calculation on H2 using Xαβ statistical exchange. It is shown through this calculation that some of the correlation energy may be obtained by redefining the molecular orbitals in terms of non-paired-spins spatial orbitals, this formulation being required to obtain the correct free-atom limit.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 51
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 751-767 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The theory of the open-and closed-shell restricted Hartree-Fock method is given a unitary group formulation. Both extremum and stability conditions are employed, the former leading to a generalized Brillouin theorem.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 769-782 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An improved interaction potential has been devised for diatomic alkali halide molecules. This potential, in addition to similar attraction terms as in the Rittner potential, includes a new exponential for the short-range repulsion. The constant m in the exponential is seen to be well expressible in terms of the parameters of the Rittner potential. The new potential is also correlated with different properties, as for example, effective charges, effective radii, effective principal quantum numbers, etc., of the combining ions. Various spectroscopic constants, viz., the ionic dissociation energy Di, the vibrational-rotational coupling constant αe, the vibrational anharmonicity constant ωexe, as well as two second-order spectroscopic constants γe and βe have been calculated for this and for the Rittner potential. From comparisons between these two potentials, the new one has been observed better than the other.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 53
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 87-110 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic structure of a series of 25 chlorinated dibenzo-p-dioxins and dibenzofurans has been characterized by means of the ab initio molecular fragment technique. This information has been employed to investigate some of the factors affecting the affinity of the molecules for the hepatic cytosol binding species described by Poland, Glover, and Kende. A quantitative structure-activity relationship involving electronic and steric parameters could be established from the data. It appears that the toxins act as electron acceptors in a charge-transfer complex with the receptor.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 111-117 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The circular dichroism of molecules, which are large compared to the wavelength of light, is considered. Explicit expressions are obtained for the circular dichroism and absorption of an exciton dimer and of a free particle on a helix. The dimensions are described for which the dipole approximation for the optical properties fails.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 133-152 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The analysis of modern physical mechanisms of electron transfer in proteins is given. The tunnel electron transfer and donor-acceptor electron transfer through conducting states of a protein chain are discussed in detail. The expressions for the values of the electron resonance interaction and the formulas for probabilities of electron transfer between vibronic levels of donor and acceptor states in the presence of “transverse” and “longitudinal” relaxation are given.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 119-132 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The expressions for the polymer absorption band hypochromism and oscillator strength are studied in frames of the first-order perturbation theory. The physically justified approximations for a polymer hypochromism calculation are indicated. The uniform interpretation of the effect origin is given independently on the approximation used. In frames of the perturbation theory the DNA hypochromism formula is obtained, from which the known experimental dependences of hypochromism on chain length and polymer helicity degree follows directly. The analytic expression of the DNA hypochromism dependence on AT pairs content is obtained. It is established that in most cases for natural DNA the nucleotide sequence does not influence in practice the value of the hypochromic effect.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 153-157 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The intramolecular interaction energy of the regular double-helical polynucleotide as a function of variables that determine the mutual position of base pairs and sugar pucker was calculated using atom-atom potentials. The calculations showed the existence of two valley-like regions with minimal values on the energetic surface. One of them corresponds to the A family of nucleic acids, the other to the B family. The points that correspond to the models constructed by means of x-ray data are placed in a conformational space near the lines that describe the position of the bottom of the valleys.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 243-256 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Absolute rate theory (ART) was applied to a series of reactions of the type A+BC → AB+C containing H, F, HF, H2, and F2, trans-cis isomerization of dideuteroethylene, and processes H + CH4 → H2 + CH3 and H′+CH4 → H′CH3 + H. Geometries and energies of activated complexes were taken from the best ab initio studies reported in the literature in which at least a DZ + P basis set was used and a large portion of the correlation energy was included. Vibrational frequencies needed for the zero-point energies and vibrational partition functions were estimated from the reported potential surfaces (HHF and HFF) or evaluated from SCF 4-31G calculations (HFH, FHF, twisted C2H4, and CH5 complexes). Compatability of calculated rate constants with the experimental data was examined.
    Zusätzliches Material: 39 Ill.
    Materialart: Digitale Medien
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 257-260 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The TΔS0 term has been estimated for various types of van der Waals molecules and its importance for the stability predictions has been demonstrated. With hydrogen-bonded complexes the absolute values of ΔH0 and TΔS0 are comparable at 289°K. With true van der Waals molecules the TΔS0 term even represents a dominant contribution to ΔG0.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 261-264 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The geometrical parameters of the ammonia molecule in the lowest-lying triplet state have been estimated by means of the SCF method and by making an extrapolation to take into account electron correlation effects. The planar configuration has been obtained as the most probable geometrical arrangement (3 A2″).
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 265-272 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new method for the calculation of electrostatic isopotential maps, based on completely transferable bond orbitals, is proposed. According to the simple form of the potential term the amount of computational work is proportional to the first power of the number of valence electrons. Slater-type atomic orbitals are used to construct the bond orbitals, thus all integrals can be calculated explicitly. The subtilisin charge-relay system is studied as an example. It is found, in agreement with the results of Beppu and Yomosa, that the two protons transfer in a stepwise manner.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 273-275 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We report here a summary of a limited CI calculation carried out on the C∞v and D∞h electronically excited states of bifluoride ion. This species is interesting as the prototype of a hydrogen-bonded system. It is determined that the lowest-lying excited states of the system are dissociative and/or autoionizing.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 293-298 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The role of some amino acids and metal ions in the catalytic activity of carbonic anhydrase (carbonate dehydratase EC 4.2.1.1) has been investigated. The additional stabilization of the transition state complex was used as the qualitative measure of the effect of molecular surrounding on CO2 hydration reaction calculated within the approximate CNDO/2 approach. The effect of the molecular environment has been simulated by inclusion into the SCF LCAO MO Hamiltonian, a term representing the interaction with a set of point charges and atomic dipoles centered on experimentally determined position of Zn2+ ion and all atoms of histidine 94, 96, 119 and threonine 199, 200 (or histidine 200 in the case of carbonic anhydrase B). The possible molecular mechanism of CO2 hydration inside the active site has been also discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 277-292 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations on the SCF level and with the inclusion of valence shell electron correlation in the IEPA-PNO (independent electron pair approximation with pair natural orbitals), the PNO-CI (pair-natural-orbital configuration interaction) and the CEPA-PNO (coupled electron pair approximation with pair natural orbitals) schemes with Gaussian lobe functions of “double zeta quality” have been performed for the minimum energy path of the insertion of singlet (1A1) methylene to the (1Σg+)H2 molecule to yield methane. The energy was minimized on the SCF level to all geometrical parameters for various values of the “approximate” reaction coordinate. The energy along the reaction path decreases monotonically without a barrier and the curves representing the total energy of the system as a function of approximate reaction coordinates obtained at different levels of approximations have the same shape. From the physical point of view three phases of the reaction can be distinguished (chemically two steps) with different geometrical arrangements and different internal geometries of the partners.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 299-309 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic structure of the model hydrogen-bonded systems has been studied at the all-valence level in relation to the charge transfer mechanism. It is concluded that together with the intermolecular proton transfer an electronic charge transport occurs for hydrogen bonds of 2.70-3.00 Å in length, i.e., when the proton motion within the bond is anticipated. For elucidation of transport properties of one-dimensional hydrogen-bonded systems the tunneling-hopping model is preferred instead of the band theory. The importance of the proposed mechanism of the charge transfer for biological processes has been emphasized.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 311-329 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Metalloporphyrins perform a variety of functions in nature from the storage and transport of electrons and molecular oxygen to the decomposition of hydrogen peroxide and the activation of oxygen. The chemistry of both the centrally coordinated metal and the porphyrin macrocycle play important roles in these reactions. The use of model systems and metalloporphyrins, other than iron porphyrins, is described for the elucidation of the mechanism of action of the natural systems.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 353-366 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The general aspects of a theory of dense-phase reactions, based on an accurate quantum-mechanical formulation of the rate equation, are considered. Using an adiabatic one-frequency oscillator model, the theory is applied to several important biological processes at low temperatures: the photinduced oxidation of cytochrome C by bacteriochlorophyll, the electron transfer from primary to secondary acceptors in bacterial photosynthesis, and the ligand rebinding of carbon oxide and β-chain of hemoglobin. A very good agreement between theory and experiment is found making use of no more than one or two (or even without any) adjustable parameters.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 331-352 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A discussion of the experimental evidence for the existence of special-pair chlorophyll in the reaction centers of plants and photosynthetic bacteria is presented, and an assessment of the adequacy of various in vitro chemical model systems designed to mimic the properties of these reaction centers is given. For plant systems it appears that the in vitro models successfully mimic almost all measured in vivo properties, whereas in bacterial systems a similar situation does not obtain. Possible structural models of special-pair chlorophyll derived primarily from in vitro model studies are described. Their suitability as models of the photooxidizable pigment in plant and bacterial reaction centers is analyzed, and alternative structures for the bacterial case, which is the least well characterized structurally, are considered.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 70
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Methods for determining the thermal measurements of biological objects have found ever increasing application in biology. This paper analyzes the temperature dependence of the heat capacity of biopolymer solutions between 4-400°K. Four distinct temperature regions were discovered, and experiments on these temperature intervals are given.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 379-386 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The conformational structure of some biologically important compounds (formamide, 1-methyl-1,4-dihydronicotinamide, and chlorocholine) was examined using quantum-chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 395-403 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electrostatic molecular potential minima around the guanine-cytosine base pair within a B-DNA minihelix are computed, taking into account the contributions of the sugar-phosphate backbone and of the adjacent base-pairs. The calculations are based on ab initio SCF wave functions of the different constituents of the nucleic acid. The results point to significant differences in the potential between the isolated nucleic acid bases or base-pairs and those within the DNA. Altogether the minima in the G-C regions are strongly enhanced in the minihelix. They benefit from the field created by the neighboring phosphates. From the purely electrostatic viewpoint an ambiguity remains as concerns the relative affinity of N7 and N3 of guanine for electrophiles. On the other hand, guanine should altogether be more susceptible than cytosine to such reagents, this ordering concerning also its NH2 group compared to that of cytosine.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 387-394 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The regularities of the donor-acceptor interaction of nucleic acid bases and some of their derivatives with the strong acceptor 7,7,8,8-tetracyanoquinodimethane (TCNQ) in thin amorphous films at 77 K were studied using UV and visible spectroscopy. Purine and pyrimidine bases are shown to form charge transfer TCNQ complexes whose band energies hνct = Ip - EA - (H* - H0) are linearly dependent of the donor ionization potential Ip. Calculated differences between the interaction energies of uncharged molecules and ion radicals, ΔE ≈ 3.0 eV, are in good agreement with experimental variations of the complex dissociation energies in the ground and excited states, (H* - H0) = 2.73 eV. Annealing of the films of complexes containing cytosine, 1-methylcytosine, uracil, and caffeine leads to ordering of their structure and the formation of ion radical salts.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 407-418 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The first stage of protein self-organization - the formation of a fluctuating secondary structure in the unfolded protein chain - is considered. The stereochemical theory is presented enabling one to calculate helix-coil and β-structure-coil equilibrium constants. It is shown that the most probable localization of fluctuating α- and β-structure in the unfolded protein chain corresponds to the native localization of these structures. The formation of large α- and β-structural blocks is observed, each of them including several native α-helices or β-strands.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 445-465 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The concept of potential surfaces and classification of various types of intermolecular forces are given. The possibilities and the criteria of applicability of modern methods for potential surface calculation at short, intermediate, and long distances are discussed. Special attention is paid to the methods for calculating interactions between large molecules.
    Zusätzliches Material: 3 Ill.
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 419-435 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The new properties of clusters - the polynuclear Fe, Cu, Mo - containing metal-protein complexes have been discussed. The properties arose as a result of strong electron interaction and of the multiorbitals system existence in which the orbitals energetically fall close together. The clusters are characterized by (i) a high electronic capacity, (ii) an ability to multielectronic transfer without essential rearrangement of nuclei configuration, (iii) a high degree of donor-acceptor energetical levels fitting at tunnel transfer, (iv) high possibilities for avoiding of reaction pathways being quantum mechanically forbidded, and (v) an ability to provide smooth reaction energetic relief in coordinated sphere. The analysis of data on spin exchange between paramagnetic centers (binuclear transition-metal complexes, nitroxile biradicals, triplet exited chromophores) showed that in the range of spinexchanged constants Kex = 1014-1 sec -1 of the distances between the centers r = 3-17 Å the approximate relation Kex =1017 exp (-2.3r)sec-1 takes place. This relation may be considered as a criterion of nonspecific electron density transfer through nonconducting medium. The quantitation of exchange triplet-triplet energy migration permits one to estimate the degree of quantum-mechanical electron density penetration through biological matrix. By means of measurement of spin-lattice relaxation rate for oxidized primary donor in bacterial photosynthetic system - bacteriochlorophyll cation (BChl+ ) - it is shown that the distance between BChl+ and primary acceptor (complex FeQ) is about 34 Å. The proposed two-step photoelectron transfer model explains the effective charge separation by relatively slow tunnel recombination of the charges BChl+ FeQ-. As spin and Mössbauer labeling experiments showed the conformation mobility of surrounding protein and membrane matrix with frequency more than 107 sec-1 is required for photoelectron output from primary photosynthetic cell in chromotophores and reaction center to secondary acceptor.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 877-882 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The physical aspects of the primary charge separation processes in bacterial photosynthesis are discussed. The donor-acceptor model of electron transfer due to participation of protein current states is used. The kinetics of photosynthetic reaction center (PRC) processes is investigated and the PRC energetic scheme is constructed using the nonequilibrium density matrix method. It is shown that with allowance for the effect of vibrational sublevels of states participating in transitions the theory describes well experimental data.
    Zusätzliches Material: 3 Ill.
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  • 79
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 931-935 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The rates of variations of the relative yield (αη) and decay time (ατ) with the acceptor concentration (CA) have been calculated in the vicinity of CA = 0. On the basis of the equations obtained, the ratio αη/ατ has been found and a simple scheme of experimental data analysis proposed.
    Materialart: Digitale Medien
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  • 80
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The interaction energy between water and B-DNA in the single and double helix is computed at a number of planar cross sections perpendicular to the helix long axis and for a few cylindrical surfaces enclosing the helix. In addition, Monte Carlo simulations are presented for a small cluster of water around regions of energy minima. On the base of these simulations the structure of water for B-DNA in solution, the quaternary structure of B-DNA, is proposed and discussed. The intermolecular interaction used in the Monte Carlo computation has been derived from ab initio computations of complexes between water and the DNA bases, diethylphosphate, a ribose derivative, and other model compounds.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1161-1194 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Quelques relations essentielles pour la théorie de la représentation et l'algèbre de Wigner et Racah d'un groupe fini ou compact sont discutées et transcrites en termes de diagrammes. Une attention toute particulière est réservée au cas d'un groupe simplement réductible et tous les diagrammes donnés ici sont applicables à SU2 sans aucun changement.
    Kurzfassung: Einige grundlegende Beziehungen für die Darstellungstheorie und die Wigner-Racah-Algebra einer endlichen oder kompakten Gruppe werden diskutiert und mit Diagrammen beschrieben. Besonders betont wird der Fall einer einfach reduziblen Gruppe. Alle Diagramme können ohne Modifizierung auf SU2 angewandt werden.
    Notizen: Some basic relations for the representation theory and the Wigner-Racah algebra of a finite or compact continuous group are discussed and transcribed in terms of diagrams. Special emphasis is placed on the case of a simply reducible group and all the diagrams are applicable to SU2 without any change.
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1195-1207 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: La détermination des coefficients de sousduction pour les états du groupe unitaire U(n) avec les restrictions U(n) ↓ U(n1) ⊗ U(n2) a été considérée pour les états sans spin d'un système à plusieurs électrons. Un procédé simple et adapté à la programmation pour déterminer ces coefficients a été développé en utilisant les propriétés de transformation de la base tensorielle correspondant à la représentation irréductible 〈2N/2-S, 12S〉 de U(n). Ce procédé est illustré par un simple exemple.
    Kurzfassung: Die Bestimmung der Subduzierungskoeffiziente für Zustären Gruppe U(n) mit den Einschränkungen U(n) ↓ U(n1) ⊗ U(n2) ist für die spinfreien Zustände von Vielelektronensystemen untersucht worden. Ein einfaches programmierbares Verfahren für die Bestimmung dieser Koeffiziente ist entwickelt worden, das die Transformationseigenschaften des der irreduziblen Darstellung 〈2N/2-S, 12S〉 von U(n) gehörenden Tensorbasissatzes benutzt. Dieses Verfahren ist mit einem einfachen Beispiel illustriert worden.
    Notizen: The determination of the subduction coefficients for states of the unitary group U(n) under the restrictions U(n) ↓ U(n1) ⊗ U(n2) have been considered for the spin free states of many electron systems. Using the transformation properties of the tensor basis spanning the irreducible representation 〈2N/2-S, 12S〉 of U(n) under the permutations of electron coordinates, a simple programmable procedure has been developed for the determination of these coefficients. The procedure has been illustrated using a simple example.
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1265-1277 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Dans la méthode ab initio ordinaire pour calculer des orbitales molćulaires le nombre d'intégrales à évaluer augmente comme M4, où M est le nombre de fonctions de base. Dans le présent article une méthode alternative est discutée où le temps de calcul augmente beaucoup moins rapidement. Les éléments de matrice du potentiel de déformation sont calculés par des méthodes utilisant des transformées de Fourier, tandis que les éléments de matrice du potentiel des atomes neutres sont calculés par des intégrales transmissibles. Ces intégrales transmissibles (moments des potentiels des atomes neutres) peuvent ětre évaluées une fois pour toutes et incorporées comme input dans des programmes d'ordinateur. Dans un appendice on discute un théorème de développement général. Ce théorème permet un développement d'une fonction radiale arbitraire autour d'un autre centre.
    Kurzfassung: In der üblichen ab-initio-Methode für Molekülorbitalberechnungen wächst die Anzahl von Integralen, die berechnet werden müssen, wie M4, wo M die Anzahl von Basisfunktionen ist. In diesem Artikel wird ein alternatives Verfahren diskutiert, wo die Rechnungszeit viel weniger schnell mit M wächst. Matrixelemente des Deformationspotentials werden mit Fourier-transformmethoden berechnet, während Matrixelemente des Potentials der neutralen Atome mit Hilfe von übertragbaren Integralen berechnet werden. Diese übertragbaren Integrale (Momente der Potentiale für neutrale Atome) können ein für allemal berechnet und als Inputdaten in Computerprogramme eingegliedert werden. In einem Appendix wird ein allgemeiner Entwicklungssatz diskutiert, der eine Entwicklung einer wilkürlichen kugelsymmetrischen Funktion um ein anderes Zentrum erlaubt.
    Notizen: In the usual ab initio method of calculating molecular orbitals, the number of integrals to be evaluated increases as M4, where M is the number of basis functions. In this paper, an alternative method is discussed, where the computation time increases much less violently with the number of basis functions. Matrix elements of the deformation potential are evaluated by Fourier transform methods, while matrix elements of the neutral-atom potential are evaluated by means of transferable integrals. The transferable integrals (moments of the neutral-atom potentials) can be evaluated once and for all and incorporated as input data in computer programs. In an appendix to the paper, a general expansion theorem is discussed. This theorem allows an arbitrary spherically symmetric function to be expanded about another center.
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1347-1356 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: La méthode de relaxation optimale pour la recherche des valeurs propres d'une matrice symétrique, proposée par Shavitt, est adaptée pour résoudre le problème des équations de mouvement. Les matrices Z et Y sont obtenues en une seule diagonalisation; les matrices A et B ne sont pas modifiées par le calcul. La méthode est particulièrement utile quand la base est de grande dimension ou quand elle n'est pas orthogonale, si l'on ne recnerche que les énergies de transition le plus basses.
    Kurzfassung: Die von Shavitt vorgeschlagene Methode mit Optimalrelaxierung für die Bestimmung der Eigenwerte von symmetrischen Matrizen, ist zur Lösung des Bewegungsgleichungsproblems angepasst worden. Die Matrizen Z und Y werden durch eine einzige Diagonalisierung erhalten, wobei die Matrizen A und B unverändert bleiben. Dieses Verfahren ist besonders anwendbar, wenn die Basis hochdimensional oder nicht orthogonal ist, und nur die tiefsten Übergangsenergien gebraucht werden.
    Notizen: The method of optimal relaxation to determine the eigenvalues of symmetric matrices, as proposed by Shavitt, has been adapted to solve the equation-of-motion problem. Matrices Z and Y are obtained by one diagonalization, while matrices A and B remain unchanged. This procedure is particularly useful for high-dimensional or nonorthogonal bases, if one needs only the lowest transition energies.
    Zusätzliches Material: 1 Tab.
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1321-1335 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Les expressions explicites des éléments de matrice des générateurs du groupe unitaire entre des configurations à N électrons, antisymétriques géminalement et adaptées au spin, données comme des éléments de matrice par rapport aux fonctions de spin de certaines permutations orbitalaires, sont obtenues à l'aide des techniques diagrammatiques de la théorie à N corps indépendante du temps. Il est démontré aussi comment ce procédé peut ětre combiné avec les méthodes graphiques des algèbres de spin pour obtenir des expressions explicites des facteurs de spin, quand un schéma de couplage a été choisi. Cette méthode-ci fournit des expressions explicites pour les permutations orbitalaires qui définissent les facteurs de spin. Si préférable la détermination explicite des permutations “line-up” peut ětre évitée, parce qu'elles sont contenues implicitement dans les diagrammes orbitalaires. Ceci explique aussi la raison de choisir des fonctions de spin géminalement antisymétriques, si on demande un formalisme simple.
    Kurzfassung: Die expliziten Ausdrücke für die Matrixelemente der Generatoren der unitären Gruppe ziwschen geminal-antisymmetrischen spinanggepassten N-Elektronenkonfigurationen, gegeben als Spinfunktionenmatrixelemente gewisser Orbitalpermutationen, werden mittels der Diagrammverfahren der zeitunabhängigen Vielteilchentheorie abgeleitet. Es wird auch gezeigt, wie dieses Verfahren mit der in den Spinalgebren benutzten graphischen Methoden kombiniert werden kann, um explizite Ausdrücke der Spinfaktoren zu erhalten, wenn ein bestimmtes Kopplungsschema gewählt worden ist. Diese Methode gibt explizite Ausdrücke für die Orbitalpermutationen, die die Spinfaktoren definieren. Wenn gewünscht kann die explizite Bestimmung der “line-up”-Permutationen in diesem Verfahren vermieden werden, da diese implizit in den Orbitaldiagrammen enthalten sind. Dieses erklärt auch warum die geminal-antisymmetrischen Spinfunktionen benutzt werden müssen, wenn einen einfachen Formalismus gewünscht wird.
    Notizen: The explicit expressions for the matrix elements of unitary group generators between geminally antisymmetric spin-adapted N-electron configurations in terms of the orbital occupancies and spin factors, given as spin function matrix elements of appropriate orbital permutations, are derived using the many-body time-independent diagrammatic techniques. It is also shown how this approach can be conveniently combined with graphical methods of spin algebras to obtain explicit expressions for the spin factors, once a definite coupling scheme is chosen. This method yields explicit expressions for the orbital permutations defining the spin factors. However, if desired, the explicit determination of line-up permutations can be avoided in this approach, since they are implicitly contained in the orbital diagrams. It also clearly indicates why the geminally antisymmetric spin functions have to be used when a simple formalism is desired.
    Zusätzliches Material: 5 Ill.
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1337-1346 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: La position et l'intensité des bandes d'absorption d'un nombre de colorants chalcone ont été calculées par la méthode FEMO. Les trois à quatre maximums d'absorption de ces molécules ont été calculés en admettant que la molécule consiste de deux parties, avec le clivage hypothétique au site de la liaison C=O de façon à fournir six et huit électrons π à ces parties, respectivement. Puis chaque partie est traitée comme une entité indépendante. Les maximums d'absorption obtenus par l'application des conditions de Kuhn sont en accord avec les valeurs expérimentales. Ces maximums ont été corrigés par rapport aux perturbations dues aux groupes fonctionnels substitués avec une électronégativité plus importante que celle du carbone. Les forces d'oscillateurs correspondant aux maximums d'absorption ont aussi été calculés.
    Kurzfassung: Die Lage und Intensität der Absorptionsbanden einer Reihe von Chalconfarben sind mit der FEMO-Methode berechnet worden. Die drei bis vier Absorptionsmaxima dieser Moleküle wurden unter der Annahme berechnet, dass das Molekül aus zwei Teilen besteht. Die hypothetische Spaltung befindet sich in der C=O-Bindung, so dass die zwei Teilen 6 und 8 π-Elektronen, bzw., enthalten. Jeder Teil wird dann als eine unabhängige Einheit behandelt. Die mit den Kuhn'schen Bedingungen erhaltenen Absorptionsmaxima stimmen mit den Experimentalwerten überein. Die von den substituierten Funktionalgruppen mit höherer Elektronegativität als Kohlenstoff herrührenden Störungsenergiekorrektionen zu den Absorptionsmaxima sind auch berechnet worden. Die diesen maxima entsprechenden Oszillatorstärken sind weiter berechnet worden.
    Notizen: The position and intensity of the absorption bands of a number of chalcone dyes have been calculated on the basis of the free-electron molecular-orbital (FEMO) theory. The three to four absorption maxima of the chalcones are calculated by assuming the molecule to consist of two parts. The hypothetical cleavage is affected at the site of C=O bond such that first and second part of the molecule contains six and eight π electrons, respectively. Each part is then treated as an independent entity and the absorption maxima obtained by the application of joint and continuity condition of Kuhn are in agreement with the experimental values. The perturbation energy correction due to the substituted functional groups with higher electronegativity than carbon have also been made in the absorption maxima. The oscillator strengths corresponding to the values of the absorption maxima have been obtained as well.
    Zusätzliches Material: 3 Ill.
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 389-401 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is found that ordinary STOs fall off too fast in the atomic region in many cases. A new type of basis set, which is more adaptable to the rather different requirements of the various atomic orbitals in an atom, is developed. The suggested functional form χ(r) = Nrn-1 exp{-α[(βr + 1)1/2 - 1]} contains the STOs as a limiting case. Calculations on a series of atoms from H to Zn show that the new basis gives better results than STOs for equal basis set size. The necessary integrals do not present any problem to evaluate.
    Zusätzliches Material: 1 Ill.
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 403-410 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The valence spectrum of CoO has been calculated using the CoO610- cluster, stabilized by an electrostatic field, as a model of bulk CoO. The wave functions were generated using basis sets of better than double-zeta quality. SCF wave functions were obtained for the ground state and for the first ionized state of the cluster. Limited CI calculations were performed using these orbital sets. The lowest states of the ion correspond to the main lines in the spectrum, while higher states can give rise to high-energy satellites to the main lines. The relative intensities of these satellites were estimated in the case of high-energy incident photons.
    Zusätzliches Material: 1 Ill.
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 445-445 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 411-421 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Pseudospectra from Gaussian basis set calculations within a frozen-core approximation have been used in a moment analysis to obtain Tchebychev profiles for the photoabsorption process in the valence shell of Ne. The profiles show good agreement with cross sections obtained in equivalent calculations using numerical atomic wave functions and continuum orbitals, particularly when the dipole-velocity form is employed. Variation of the basis sets shows that it is possible to obtain meaningful photoabsorption profiles using 13-15 virtual orbitals to describe the outgoing electron.
    Zusätzliches Material: 3 Ill.
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 579-588 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A procedure is outlined for a programmable spin-free configuration-interaction (CI) study in molecules using single-parameter alternant molecular orbitals for generating various configurations. The configurations were chosen to form bases for the irreducible representation {2N/2-2, 12S} of the general linear group GL(n). Using a transformation to biorthogonal space the CI matrix elements of a spin-free Hamiltonian were generated. The procedure has been used to obtain the π-electron energies for the 3,1Ag and 3,1Bu states of cis- and trans-butadiene.
    Zusätzliches Material: 2 Tab.
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 713-715 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Longuet-Higgins group is used to obtain an alternative formulation of a criterion for optical activity of nonrigid molecules recently given by Frei and Günthard.
    Zusätzliches Material: 2 Ill.
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  • 93
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The physical interpretation of intermolecular interactions is usually based on the well-known multipole expansion of the inverse of the interparticle distance. The interaction energy is then interpreted as a sum of terms arising from the interaction of various multipole moments of both systems. It is supposed that the interaction energy calculated via the truncated multipole expansion generally depends on the choice of local coordinate systems through the coordinate dependence of the multipole moments. In this paper we prove that each term of the multipole expansion given in the form ∑k = 1 Ck/Rk is invariant with respect to identical translations and arbitrary rotations of the local coordinate systems. The invariant form of the convergence criterion of the multipole expansion is given and discussed.
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 717-729 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Power moments for all of the reduced hydrogenic Green's functions have been computed. These moments have the same form as the corresponding moments of the free-particle Green's functions. Green's functions of the second kind are defined, and uses for these objects in model potential theory and the theory of many-body Green's functions are pointed out. In the case of the ground state of the hydrogenic atom, the Green's function of the second kind has been given.
    Zusätzliches Material: 1 Ill.
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 79-86 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method is described for processing the enthalpy, entropy, and Gibbs free energy terms of formation of the individual isomers of n-particle clusters obtained by means of quantum-chemical calculations, to enable a comparison of these partial theoretical characteristics with the overall experimental ones. The general scheme of weighting treatment is illustrated by examples based on recent quantum-chemical results of studies of isomeric forms of (NO)2, (H2O)5 and (D2O)5, and CH3OH · 3H2O and CH3OH · 6H2O clusters.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 437-444 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The present work is devoted to investigation of thermal transitions in the crystals of seven proteins to compare the protein globule stability in crystal and solution. Calorimetry methods, electron and optical microscopy, as well as x-ray diffraction studies are used. It is found that protein crystals do not melt and that the destruction of the crystal lattice is a result of protein globule denaturation within the crystal. It is demonstrated that during the heating of pepsin and DF-trypsin crystals it is possible to observe phase transition of the first order. Equilibrium temperatures of protein denaturation in crystals and in solution coincide. The peculiarities of the crystal state are revealed in the increasing thermal transition cooperativity and the system relaxation period.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 509-515 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The steric constants Es and ν have the greatest chance of being independent of lipophilic substituent constants. There is a high probability among hydrocarbon substituents that the steric constants correlate with the lipophilic ones, while in the case of polar substituents the probability is low.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 485-500 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The model systems of molecular nitrogen fixation [N2 + H]⋅, [N2 + H]+, [N2 + H]-, [N2 + H2], [N2 + H2]+, and [N2 + H2]- were studied by the semiempirical INDO method. The study was based on the formal analogy between the catalytic reactions and the photochemical, radical, and ionic reactions on the other side. Symmetrical and donor-acceptor properties of necessary catalytic systems were proposed using the dependence of energy characteristics and electron structure on reaction coordinate. On the basis of this MO study we have proposed the appropriate symmetry types of catalysts for each of acceptable models of nitrogen fixation. For one of the proposed systems there was realised a model MO computation with explicit inclusion of atoms of transition metals (Fe, V).
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 517-525 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: All equilibrium conformations of a series of N-alkyl-α-alkyl derivatives of noradrenaline and their synthetic precursors - phenylaminoketones - have been calculated. It has been shown that spasmodic changes in bronchodilating activity of the catecholamines, observed with the increase in α-alkyl substituent size, may arise from the difference in the ratio of diastereoisomers produced by reduction of aminoketones.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 669-689 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper presents a critical discussion of recent discoveries on the metabolic transformations of polycyclic aromatic hydrocarbons and their interactions with nucleic acids in the light of quantum-mechanical theories of chemical carcinogenesis.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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