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  • 2000-2004  (43)
  • 1990-1994  (2.874)
  • 1985-1989  (2.234)
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  • Life Sciences (general)
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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
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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
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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
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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 49 (1994), S. 727-738 
    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 Hubbard model is rederived from a tight-binding band calculation, showing that, as long as parameters are properly chosen, the model is justified for calculating electronic properties of narrow-band systems. The treatment is extended by including correlations and it was found that bound solutions called dimers exist. The concept of dimers is found to be very powerful for understanding the unusual properties of heavy fermion systems. However, a Mott-Hubbard-like model may be required to calculate properties of high Tc cuprates. © 1994 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 45
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 771-771 
    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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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994) 
    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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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 781-788 
    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 electronic structures calculations are reported for the four low-lying electronic states X 2B1, 2B2, 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X 2B1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH2NO2- anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 789-804 
    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 many-fermion interacting system is investigated within the scenario of the Feynman path integral representation of quantum mechanics. Short-time propagator algorithms and a basis set, closely related to the coherent states, are used to obtain the many-body analytic propagator. A second-quantized Hamiltonian involving a restricted set of two-body interactions and the whole set of Coulomb interactions are separately and shown to lead to an exact and an approximate propagator, respectively. In the latter case, use of a grand canonical ensemble allows the grand partition function and the density operator matrix to be readily obtained. No further approximations are required in the calculation of the trace of the evolution operator involved in the evaluation of statistical expectation values. © 1994 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 773-780 
    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 problem of the determination of eigenvalues for two coupled Schrödinger equations is considered. A new method to solve this problem is presented. This method replaces the use of the wave functions (with unknown initial values) by eight canonical functions αij and βij (i = 1,2; j = 1,2) having well-defined initial values at an arbitrary “origin” r0. These functions are collected in four couples; each one is the solution of the given coupled equations. For a given E, an “eigenvalue functions” D(E) is defined by an analytical expression depending on αij (r) and βij (r) at r = 0 and r = ∞ only. The successive eigenvalues En of the given system are precisely the successive intersection of the graph D(E) with the E-axis. The present method eliminates the conventional use of wave function initial values as well as the conventional problem of the prior guess of the limit points; it determines these points automatically. It eliminates also the use of trial values for E and the need of iterations for its correction. The numerical application of a standard example used by Friedman and co-workers (1990) shows that the eigenvlues computed by the present method are highly accurate for low and high levels; the average relative discrepancy between computed and exact levels is about 3.4 × 10 -15 (this discrepancy never exceeds 1.6 × 10 -14), which is almost the precision of the computer. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Tab.
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 805-816 
    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 equilibrium geometry of some benzylidene, arylethylidene, and heterocyclic arylidene malononitriles has been calculated within the framework of the MNDO-MO formalism. Various structural factors are analyzed and discussed in terms of localized and delocalized MOS and π-interaction between methylene malononitrile (MMN) and aryl moieties. The possibility of charge transfer (CT) from aryl to MMN moieties has been examined. The presence of a heterocyclic ring introduces a small perturbation into the MMN nuclear frame. p-Substituents have a pronounced effect on the magnitude and direction of the dipole moment. The variation of ionization potentials and bond order with the Hammet σ p are examined and a straight-line relationship is obtained. The correlation between physiological activity and quantum mechanical properties is analyzed in terms of heat of formation, ionization potential, dipole moment, and charge density on the aryl ring. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
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  • 51
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 835-848 
    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 derivation of the linear response function for the Brueckner coupled cluster method is presented that enables the calculation of second-order molecular properties such as frequency-dependent polarizabilities. By using the Brueckner orbital variant of coupled cluster theory, the spurious pole structure inherent in the standard coupled cluster approach with orbital relaxation is avoided. © 1994 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 817-833 
    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: Contracted split valence 311 Gaussian basis sets optimized for the averaged relativistic effective potentials (AREP) of Christiansen et al. are developed for the main-group elements B—Ne, Al—Ar, and Ga—Kr. These triple-zeta basis sets are intended for use in valence-only molecular calculations with inclusion of correlation. The performance of the optimized basis functions is first analyzed in HF atomic calculations and compared with HF-limit results. Molecular calculations at the HF, MP2, and CISD levels of theory are performed for some selected diatomics, using these potentials and the optimized sets supplemented by one standard d-type polarization function. Results are reported for bond lenghts, harmonic vibrational frequencies, dipole moments, atomization energies, and ionization energies and compared with all-electron reference calculations and experimental data. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 53
    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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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 879-881 
    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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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    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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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 21-42 
    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 dedicated to the introduction of a new single-center expansion method derived from the Barnett and Coulson approach leading to reliable numerical algorithms. The basic concept lies in the use of the integral representations of the modified Bessel functions Iλ+1/2 and Kλ+1/2, rather than employing their closed analytical expressions that are known to involve large numbers that usually make the numerical calculation worthless. It is applied to two-center overlap and Coulomb integrals as well as to three-center nuclear attraction integrals useful in density functional theory. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 1-20 
    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: Rules for molecular cyclicity based on the global indices resulting from reciprocal distances (Harary number, H) or from resistance distances (Kirchhoff number, Kf) were tested in comparison with those elaborated earlier by means of the Wiener index, W. The Harary number and the Wiener number were found to match molecular cyclicity in an almost identical manner. The Kirchhoff number also generally follows cyclicity trends described previously. H is slightly less degenerate than is W, but Kf has practically no degeneracy in the graphs investigated here. Being much more discriminating than the Wiener number (i.e., practically nondegenerate), Kf allowed the formulation of new rules for systems formed from linearly condensed ribbons of even-membered rings with different sizes as well as for branched ribbons. The topological cyclicity patterns are thus reformulated in an extended basis, proceeding from three different graph metrics. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 8 Tab.
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 43-53 
    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 pairon population analysis based on the geminal expansion of pair densities is introduced and applied. As demonstrated by numerical data calculated for a series of simple molecules by the semiempirical MNDO method, the resulting populations provide a new simple means of visualizing the molecular structure. In addition to the reproduction of classical structural formula including the multiplicity of individual bonds, the resulting populations confirm the transferability of bond energies and also provide a simple interpretation of the concept of quantum chemical valence. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 55-67 
    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: In the present article, improved algorithms for evaluating the irreducible representations of the symmetric group associated with an arbitrary partition, such as the orthogonal, the natural, and the seminormal representation, are introduced and the relations among them are discussed. With the new algorithms, a representation matrix for the orthogonal or the seminormal representation is expressed as the product of three matrices, where two of them are the triangular intrinsic matrices depending on the irreducible representation of the symmetric group; the other relating to the permutation can be given explicitly. Furthermore, we give a concise description for the irreducible representations of the symmetric group and reach an interesting conclusion that the conjugation transformation matrix between the orthogonal and the natural representation is the intrinsic matrix of the symmetric group. © 1994 John Wiley & Sons, Inc.
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 69-90 
    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 at 6-31G**, 6-31++G**, and MP2/6-31G** levels were performed on disilyl-fluoronium, (SiH3)2F+, with the SiH3 group eclipsed or staggered. Optimized geometries, total energies, dipole moments, atomic charges, electronic density, and vibrational frequencies were computed. The results were compared with calculated structural parameters and vibrational frequencies of H3SiF, H2SiF+, H2SiF-, and H4SiF+ ions. The basis-set effects were studied. Several thermochemistry parameters - ZPE, thermal energy, rotational constants, and entropies - were also calculated. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 91-91 
    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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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    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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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 93-99 
    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 mechanism of the cycloaddition reaction between ketene and allene to form methylene-cyclobutanones has been studied theoretically by HF/3-21G and MP2/3-21G. These two reactions are believed to be unsynchronous and concerted, taking place through the twisted transition states. Four orbitals are mainly involved in each reaction, which is a “2 × [1 + 1]”-type cycloaddition. The activated barrier for the two reactions are 27.2 and 27.1 kcal/mol, respectively, at the level of MP2/6-31G* based on the MP2/3-21G geometries, i.e., these two reactions are compatible. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 101-107 
    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 derivation of the connected moments expansion (CMX) is examined as well as the singularities that arise in the series expansion for the ground-state energy. Explicit analytic results are presented that show a canceling of these singularities. Also, an alternate moments expansion (AMX) is derived that closely models the CMX but displays a varied computational range. © 1994 John Wiley & Sons, Inc.
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  • 65
    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 have extended our computations of the structure and of the infrared and Raman spectra of methylphosphonates and related compounds to the O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolate molecule (we abbreviate the name to ESD). We have computed the optimized geometry and the vibrational infrared and Raman frequencies of ESD by means of the Guassian 92 Program Package using 6-31G* basis sets. We assign the vibrational frequencies and we correct each frequency by multiplying it with a previously derived 6-31G* correction factor. The result is a computer-generated prediction of the IR and Raman spectra of ESD. The agreement between our theoretical predictions and the experimental IR spectrum of ESD is surprisingly good. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 173-179 
    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 structure of B14, B142-, and B14H142- in octahedral symmetry has been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been analyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference between boron clusters and carbon clusters are also discussed. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 189-196 
    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 bond method has been implemented for the study of π-electron systems using a semiempirical CNDO-type Hamiltonian. The algorithm used is based on the Clifford algebra realization of the Rumer-Weyl basis presented by Paldus et al. Using this version of the CNDO-VB approach, the effect of the metal hybridization in the electronic delocalization of metallacyclobutadienes is discussed. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 197-205 
    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: Based on the virial theorem and the virial function, a description of the orbital binding effect and the definition of orbital bond order are developed within the framework of molecular orbital theory for both diatomic and polyatomic molecules. Orbital binding effect calculations for N2, CH4, C2H4, C2H2, and C4H4 molecules show that the definition is reasonable. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Tab.
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 181-188 
    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: Catalysts based on oxides of transition metals were studied by Xα-DV calculations. The chemical composition and electronic structure of surface layers for platinum(IV) oxide catalysts modified under percompound electrosynthesis were determined by X-ray photoelectron spectroscopic, quantum chemical, and electrochemical data. The main regularities in electronic structure change under the transition from solid pure oxide PtO2 to its, in part, N-substituted PtO2-xNx were analyzed. Then, we looked for perspective catalysts, calculating the electronic structure for analogous compounds of Ir(III), Ir(IV), Rh(III), and Pd(II). We found that the changes in electronic structure of rhodium oxide under O - N-substitution allowed us to predict the excellent properties of its compound as a catalyst for percompound electrosynthesis reactions. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    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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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 207-231 
    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: In this article, we demonstrate a complementarity between the quasi-spin SU(2) algebra of the Hubbard model and the pseudo-orthogonal group O(m,m), where n = 2m is the number of lattice sites. It is shown that all N-electron states for the one-dimensional Hubbard model, corresponding to given values of spin and quasi-spin, give rise to an irreducible representation of O(m,m). Moreover, the cyclic group Cn symmetry of the Hamiltonian is investigated and the O(m,m) ↓ Cn branching rules are determined with the use of the U(n) q-dimension formula. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Tab.
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 233-242 
    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: Based on the EHMO approach, an approximate treatment of electronic energy-band structures is suggested. By employing this treatment, computations of the band structures for the Al-doped superconductors YBa2Cu3-xAlxO7 + δ were carried out. It is shown by analysis of the band structures and the density of states that the 2D Cu-O planes in the Y—Ba-Cu—O superconducting system play a dominant role in superconductivity, whereas the 1D Cu—O ribbons have indirectly an influence on superconductivity through the connection of the O(4) atoms to two Cu—O planes. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 243-271 
    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 superdirect configuration interaction (Sup-CI) method has the usual versatility and stability of the CI methods with computational efficiency typical to that of the many-body methods, such as the many-body perturbation theory (MBPT). The Hamilton operator is projected into a space of a few trial vectors, such as Krylov, Nesbet, or Møller-Plesset correction vectors. In this space, Hamiltonian matrix elements may be directly computed in the many-body fashion, as weighted sums of integral products over orbital indices. The variation-perturbation method based on the first-order wave function is equivalent to the Sup-CI method with a single correction vector of the Møller-Plesset type. Different points of view on the superdirect CI method are discussed and a version in which third-order contributions are computed for a relatively small (10-100) space of reference and correction vectors is tested. Selection of the best “effective first-order spaces” and size-extensivity corrections in Sup-CI are briefly discussed. Møoller-Plesset, Epstein-Nesbet, and other correction vectors are included in the model calculations on the symmetric stretch of bonds in water, acetylene, and the NH2 molecule. Errors are almost independent of molecular geometry and the method appears to be superior than the multireference second-order perturbation methods. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 273-277 
    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 isodesmic energy analysis has been carried out at the MP2/6-31G*//HF/3-21G level for the nonplanar ground state (1) of 1,3,5,7-cyclooctateraene and for two planar forms, one having complete π delocalization (2) and the other having alternating single and double bonds (3). 1 is found to have a considerable degree of stabilization, which is attributed to limited π delocalization. The polyene 3 is the more stable of the two planar forms; it is a transition state in the inversion between two possible nonplanar structures. 2 is found to be a triplet at the Hartree-Fock level and is a critical point on an alternate pathway between the two possible arrangements of alternating single and double bonds in 3. Both 2 and 3 have negative isodesmic energies, indicating the presence of stabilizing factors. Our results for 3 show that an “antiaromatic” system need not necessarily show a net destabilization. © 1994 John Wiley & Sons, Inc.
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    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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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 279-292 
    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 configuration interaction (CI) calculations have been performed for the O2 + H2 complex in a trapezoidlike collision arrangement with C2v symmetry. The potential energy surfaces of the four lowest states of this van der Waals complex (arising from the X3 Σg-, a1 Δg, and b1 Σg+ states of the oxygen moiety), as well as the collision-induced b1 Σg+ - a1 Δg electric dipole transition moment (Mb-a), have been analyzed for different CI expansions, using as a reference determinant the restricted open-shell Hartree-Fock (ROHF) function for the ground state of the complex H2(X1 Σg+) + O2(X3 Σg-). The geometry optimized at the ROHF/6-311G** level was refined by a partial optimization at the CI level scanning the intermolecular distance. The equilibrium distances for the X, a, and b states have been found to be a slightly different in the region 3.02-2.98 Å. The larger binding energy of the b1 Σg+ state (2.96 kJ/mol) in comparison with the a1 Δg (2.1 kJ/mol) and ground X3 Σg- states (1.35 kJ/mol) presumably could be explained as resulting from charge-transfer interactions. A good convergence of the calculated transition moment Mb-a for the larger CI expansions (approximately 50,000 configuration-state functions) has been obtained. The calculated collision-induced intensity of the b1 Σg+-a1 Δg and a1 Δg-X3 Σg- transitions in molecular oxygen are in reasonable agreement with recent experimental data for several foreign gases. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
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  • 77
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    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 293-315 
    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 coefficients of fractional parentage (CFP), treated by tradition as antisymmetrizing multipliers, do not exist as such in the second-quantization representation, because, therein, by definition, there is nothing to antisymmetrize. This by no way means that the above-mentioned representation is less relevant in theoretical atomic spectroscopy than is any other one. On the contrary, all the well-known mathematical apparatus is still successfully applied, alongside with numerous new useful features. Moreover, the analysis presented here yields some results not so obvious from the point of view of the coordinate representation, namely, the consequent application of the second-quantization representation led us to an expansion of many-shell wave functions employing analogs of many-shell CFP, which appeared to be considerably simpler than the traditional CFP expansion. Also, a generalization of Redmond's formula for the case of many-shell CFP and a straightforward method of deriving summation rules for products of CFP are clear in the second-quantization representation and are sketched here. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Tab.
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  • 78
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    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 317-332 
    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 present a systematic comparison of the correlation contribution at the level of the second-order polarization propagator approximation (SOPPA) and MP2 to the static dipole polarizability of (1) Be, BeH-, BH, CH+, MgH-, AIH, SiH+, and GeH+; (2) BH3, CH4, NH3, H2O, HF, BF, and F2; and (3) N2, CO, CN-, HCN, C2H2, and HCHO. Fairly extended basis sets were used in the calculations. We find that the agreement with experimental values is improved in SOPPA and MP.2 over the results at the SCF level. The signs and magnitudes of the correlation contribution in SOPPA are similar to those obtained in analytical derivative MP2 calculations. However, it is not possible to say, in general, which method gives the largest correlation contribution or the best agreement with experiment, nor is it possible to make a priori prediction of the sign of the correlation contribution. For the first group of molecules, which have a quasi-degenerate ground state, additional CCDPPA and CCSDPPA calculations were performed and compared with polarizabilities obtained as analytical/numerical derivatives of the CCD and CCSD energies. The CCSDPPA results were found to be in better agreement with other calculations than were the SOPPA results, demonstrating the necessity of using methods based on infinite-order perturbation theory for these systems. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Tab.
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  • 79
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    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 173-180 
    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: Within the framework of the AMO-EHF approximation for the Hubbard model, it is shown that the band gap ΔE of an arbitrary regular alternant 1D π-system (polymer), having a singlet ground state, is different from zero, i.e., the ground state is a dielectric one. At least one of the three components of the energy gap - the topological, Δtop; the geometrical, Δgeom; or the correlation, Δcorr (combined via the equation ΔE = {Δcorr2 + (Δtop + Δgeom))2}1/2 - is different from zero. Numerical results for several 1D alternant polymers with conjugated π-systems are given. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 211-224 
    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 nonrelativistic lower bound to the ground state of the lithium atom is give with E0 〉 -7.47816 au using the method of variance minimization and an extension of Temple's formula. With large Hylleraas-CI basis sets, high-precision upper bounds and isotope shifts are calculated for the three lowest 2S states of the lithium atom, which are best to date. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 10 Tab.
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 177-189 
    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: Using the Hartree-Fock and MP2 methods with bases of up to 6-31++G(2d, 2p) quality, the optimum geometry of the 1:2 and 2:1 (H2O)n… (HF)m complexes of water and hydrogen fluoride is searched in a systematic way. Two minimum-energy conformations are found for the 1:2 complex connected through a low-energy transition state. For the 2:1 complex, only one minimum-energy structure is obtained. The analysis of the geometries of the minima and their vibrational frequencies shows that none of them can be used to explain the existence of the H …F—H reverse complex detected experimentally. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 227-245 
    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 dynamical behavior of simple nonrigid molecules still attracts much interest both from experimentalists and theoreticians. On the one hand, modern laser-spectroscopic techniques like SEP allow for the detection of highly excited vibrational-rotational states of a molecule, and advanced theoretical methods, on the other hand, are more and more able to calculate accurate potential energy surfaces and to simulate the intramolecular dynamics. The aim of the present article was to contribute to the understanding of the dynamical properties of simple floppy molecules by means of a comparative study of the two triatomics HCN and HO2. Continuing our earlier work, we start from an analysis of the potential energy surface topography, then we investigate the classical dynamical behavior and the localization of the quantum states. Several conclusions of probably more general validity are drawn. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 11 Ill.
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994) 
    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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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 267-280 
    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 elongation method, a theoretical tool to synthesize the electronic states of polymers, is applied within the framework of the density functional approach and using a linear combination of Gaussian-type orbitals. In this treatment, the wave function of a cluster is localized and the interaction with an attacking monomer is self-consistently calculated according to the Kohn-Sham equation. The reliability and the applicability of our treatment are examined by the application to a random hydrogen molecule cluster, comparing the results with those obtained by the usual diagonalization method for the whole system. The results show that this treatment efficiently provides the electronic states of the end part of aperiodic polymers. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 301-308 
    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 approach to the description of the formation of spherulites in a polymer solution is proposed. It is based on an analytical scheme that takes into account the mass conservation law as a fundamental evolution equation. Three physically interesting cases are considered, both which, on deterministic and stochastic levels, can reflect an asymptotic behavior characteristic for spherulites, namely, R(t) ∝ t, where R(t) is a radius of the spherulite measured at instant t. A few examples of systems similar to that under study are mentioned. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 309-319 
    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 elongation method, which had already been proposed to calculate the electronic structure of aperiodic polymer efficiently, was applied to atactic polypropylene, with the approximation level of the extended Hückel method. The atomic populations thus calculated were found to be dependent sensitively on the tacticity of the polymer. Next, this elongation method was applied to the π-electron stacking system composed of ethylene and butadiene, etc. Excellent agreement was found between the elongation method and the usual extended Hückel calculations. Thus, the elongation method can confidently be applied to π-electron molecular crystal systems. Finally, the local density of states of polyacetylene with both cis-transoid and trans-cisoid structures was calculated. We found that the site with large local density of state in the valence band of a polymer chain gives large electron transfer to the site with large local density of state in the conduction band of another polymer chain. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 339-352 
    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: Modifications of Witten-Sander diffusion-limited aggregation (DLA) were proposed. Effects caused by releasing boundary shape, nonfixed seed, and rotating biased drift on the morphology of the resulting DLA were examined. The diffusion-limited reaction on surfaces of DLA were also studied by performing a multifractal scaling analysis. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 9 Ill.
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 425-435 
    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 multiparticle correlation expansion for the entropy of a classical monatomic liquid is presented. This entropy expresses the physical picture in which there is no free particle motion, but, rather, each atom moves within a cage formed by its neighbors. The liquid expansion, including only pair correlations, gives an excellent account of the experimental entropy of most liquid metals, of liquid argon, and of the hard-sphere liquid. The pair correlation entropy is well approximated by a universal function of temperature. Higher-order correlation entropy, due to n-particle irreducible correlations for n ≥ 3, is significant in only a few liquid metals, and its occurrence suggests the presence of n-body forces. When the liquid theory is applied to the study of melting, we discover the important classification of normal and anomalous melting, according to whether there is not or is a significant change in the electronic structure upon melting, and we discover the universal disordering entropy for melting of a monatomic crystal. Interesting directions for future research are extension to include orientational correlations of molecules, theoretical calculation of the entropy of water, application to the entropy of the amorphous state, and correlational entropy of compressed argon. We clarify the relation among different entropy expansions in the recent literature. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 673-680 
    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 equilibrium geometry and UV-visible spectra of C70 were examined using semiempirical INDO/2 and INDO/CI methods. The results obtained are in good accord with experimental results. On the basis of correct electronic spectra, calculations of the nonlinear third-order optical susceptibility (γijkl) of C70 were performed using the INDO/SDCI method combined with a sum-over-states expression. The calculated value for 〈γ〉 (-2 ω, ω, ω, O) is 0.882 × 10-33 esu (ω = 1.91 μm), which is in good agreement with observation. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 63-66 
    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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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994) 
    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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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 67-80 
    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 screened-Coulomb exchange model used first in the Xα method and later on in Kohn-Sham density functional theory is reexamined. Based on the well-elaborated framework of the local spin-density approximation, we show that this model is not well suited when systems with a finite number of electrons are concerned, because it does not respect the pair-density sum rule. A proper modification of the model is proposed by reformulating it in terms of a screened-exchange hole and ensuring the sum rule for this hole. As a result, it is shown how the static screened exchange in finite systems is accompanied by a conjugate antiscreened one. The possible consequences of this effect on the application of the screened-Coulomb exchange model are discussed. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 81-86 
    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 formula of the coefficient aN-K of the eigenpolynomials connected with the zero-order term's coefficient of the eigenpolynomials corresponding the k-order-induced subgraph's molecular fragments has been induced. From this formula, aN-K can be calculated and the contributions of the induced subgraph's molecular fragments to the stability and reactivity of the molecules are revealed. © 1994 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 87-95 
    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 internal connectivity associates to each eigenvector of the molecular graph a graph with signed edges. We show that the respective edge signs can be deduced without knowing the graph eigenvectors. The dependence of the edge signs on molecular structure is elucidated. The sign of an edge whose end vertices are νr and νs is found to be the result of separate interactions through all paths connecting the vertices νr and νs. The analysis of the edge signs is particularly simple in the case of acyclic systems. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Tab.
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 97-104 
    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 energy levels of small titanium oxide clusters [(TiO2)2, and (TiO2H)3, and (TiO2H)2] have been calculated using ab initio SCF methods. Both crystal and relaxed geometries have been considered. Systematic changes in the valencelevel structure resulting from geometry relaxation are found, which may be related to band-gap changes experimentally observed for small titanium oxide particles. In addition, a Ti—OH local surface state is found to be well described within a limited cluster model. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 145-146 
    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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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 147-157 
    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 electron-pair (intracule and extracule) densities of the first-row hydrides may be understood on the basis of the different chemical-bonding schemes in this series. Thus, the LiH pair densities show a strongly ionic nature and may be fairly well described by Li+H-. The CH-pair densities, on the other hand, may be approximated by the promolecular superposition of a carbon and a hydrogen atom with an accumulation of pair density in the internuclear region signifying covalency. In the case of FH, its pair densities show a predominately ionic structure and are closer to those of F- than to those of the promolecular superposition of a fluorine and a hydrogen atom. The slight deformation of longitudinal pair densities observed in FH is largely due to the presence of the H+. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 185-195 
    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: As the representative point on an electronic energy surface moves along any closed level curve, the corresponding electronic eigenvectors behave as does the normal to a Moebius strip when its foot is moved around the strip. This introduces a topology into the space of eigenvectors that is not envisaged in the definition of Hilbert space, but is fundamental to molecular quantum mechanics. Salient properties of these “non-Hilbertian” vector spaces are established. © 1994 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 253-277 
    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 article addresses the chemical aspects of electronegativity: (1) What is its present status in the chemical community? (2) What are the necessary chemical criteria for a quantitative definition? (3) To what extent do contemporary proposals satisfy these criteria? (4) What connection can be made between the traditional free-atom scales and an in situ electronegativity appropriate for a particular atom in a specific molecule or solid? A longstanding special feature of electronegativity has been the seeming inability to measure it in the laboratory and this aspect proves to be a key to its definition. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 279-290 
    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: Germanium chemical shifts were studied theoretically by the ab initio molecular orbital method. The compounds studied were GeMe4-xClx and GeMe4-xHx(x = 0-4). The calculated values of the germanium chemical shifts agreed well with the available experimental values. The germanium chemical shift is due to the p-electron mechanism that reflects the ligand electronic effect on the p-p* excitation term in the second-order paramagnetic term. For GeMe4-xHx, the chemical shift is almost linear to the number of the ligand, x. On the other hand, a U-shaped dependence is predicted for the chemical shifts of the GeMe4-xClx series and is shown to be caused by the strong and nonadditive electron-withdrawing ability of the Cl ligand. The diamagnetic contribution is relatively small for the chemical shift and is determined solely by a structural factor. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
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