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  • Articles  (37)
  • Articles: DFG German National Licenses  (37)
  • 2000-2004  (37)
  • Chemistry and Pharmacology  (22)
  • Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition  (14)
  • Mathematics  (1)
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  • Articles  (37)
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  • 1
    Electronic Resource
    Electronic Resource
    Effect of algal addition on stability of fatty acids and some water-soluble vitamins in juvenile Artemia franciscana (2000)
    Oxford UK : Blackwell Science Ltd
    Aquaculture nutrition 6 (2000), S. 0 
    Details
    ISSN: 1365-2095
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: A minor stabilization effect was found for the content of total lipids, total fatty acids and docosahexaenoic acid (DHA) when Artemia franciscana was maintained at high concentrations of Isochrysis galbana for 72 h at 12 °C, both in 3- and 4-day-old individuals. The eicosapentaenoic (EPA) level was only stabilized at higher algal concentrations in the 4-day-old A. franciscana. In the 3-day-old A. franciscana, the EPA content increased at all algal concentrations during the first 24 h of post enrichment, presumably as an effect of DHA catabolism. Apparently, the 4-day-old A. franciscana metabolized DHA, and other lipids, faster than the 3-day-old A. franciscana did. During the 72 h incubation with I. galbana, the content of ascorbic acid (AA) in A. franciscana increased approximately to 1000–1200 μg g–1 dry weight (DW) at algal concentrations above 3 mg C L–1, close to AA content of the algae. The vitamin B6 content in A. franciscana decreased from approximately 20 to 4–11 μg g–1 DW, with highest loss rates at the higher algal concentrations. The thiamin content of A. franciscana was independent of algal concentration and remained at 20–30 μg g–1 DW. The nutritional effects of the algal incubation on the 3- and 4-day-old A. franciscana at algal concentrations which can be used during the cultivation of Atlantic-halibut larvae (〈2 mg C L–1) was insignificant, except for the small enrichment effect of AA already at 1 mg C L–1. Other beneficial effects of the algae should not be ruled out, like possible effects on the microflora of A. franciscana even at algal concentrations less than 2 mg C L–1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1365-2095.2000.00157.x
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  • 2
    Electronic Resource
    Electronic Resource
    Modelling climatic erosivity as a factor for soil erosion in Denmark: changes and temporal trends (2000)
    Oxford, UK : Blackwell Publishing Ltd
    Soil use and management 16 (2000), S. 0 
    Details
    ISSN: 1475-2743
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract. Daily measurements of precipitation and temperature at 82 locations in Denmark for periods of 10 to 43 years, were used for calculation of the impact energy and intensity of rain, climatic erosivity (hereafter called erosivity). The computed erosivity values were analysed for trends and variations in time and space. Analysis of 43 years of data from 6 locations showed a change in the annual distribution of intense (erosive) precipitation, with a tendency to bi-modality, increasing erosivity in September, and decreasing erosivity in August. Amounts of precipitation in autumn have generally increased, but the erosive power of rain has increased even more. The geographic location of high erosivity varied considerably from year to year. Using a simple crop model, the interaction between crop cover and erosivity was investigated. This suggested that changes in climate in combination with changes in cropping and management practice have increased risk of serious erosion over the period 1954 to 1996. We recommend that present and future cropping and management practices be evaluated for risk of adverse interaction with high erosivity events.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1475-2743.2000.tb00175.x
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  • 3
    Electronic Resource
    Electronic Resource
    Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6677-6686 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential-energy curves for the X 1Σg+, a 1Πg, a′ 1Σu−, w 1Δu, c3 1Πu, and b 1Πu states of N2 have been investigated in full configuration interaction (FCI) and coupled-cluster response calculations. The equilibrium bond lengths, adiabatic excitation energies, and harmonic frequencies have been obtained with the coupled-cluster singles model (CCS), an approximate coupled-cluster singles and doubles model (CC2), the coupled-cluster singles and doubles model (CCSD), and an approximate coupled-cluster singles, doubles, and triples model (CC3), and subsequently compared to FCI results. The weak and strong features of the coupled-cluster models are discussed and illustrated. Overall, improvements towards FCI are obtained in the hierarchy CCS–CC2–CCSD–CC3. CC3 is always consistently better than CCSD, and for all the considered spectroscopic constants CC3 provides excellent results. Examples where the CC3 model fails are also given. The noniterative triples model, CCSDR(3), is compared to the iterative triples models CC3 and FCI. CCSDR(3) recovers the major part of the CC3 correlation contribution and is thus a cheap alternative to the CC3 model. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1311294
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  • 4
    Electronic Resource
    Electronic Resource
    Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 8908-8917 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A reformulation of general time-dependent Hartree–Fock and Kohn–Sham response theories that refers strictly to the atomic-orbital basis is presented. It is based on a recently proposed exponential parametrization of the one-electron atomic-orbital density matrix. In the presented formulation, only matrix multiplications and additions of sparse matrices are needed to compute the response functions and linear scaling with system size may, therefore, be obtained. Thus, this formalism is well suited to the computation of dynamic and static properties for large molecules at the Hartree–Fock and Kohn–Sham density-functional levels of theory. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1318745
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  • 5
    Electronic Resource
    Electronic Resource
    The initial implementation and applications of a general active space coupled cluster method (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7140-7148 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A general coupled cluster method that allows arbitrary excitations from a single reference-determinant is proposed and tested. The method is based on a generalization of the formalism of spin-strings and provides a unified method for the storage and manipulation of coupled cluster operators. An initial implementation of the method is discussed and used to study the convergence of the coupled cluster hierarchy for H2O and CH2 at equilibrium geometry, employing up to eightfold excitations. The energy and wave function contributions of the various excitation levels are examined. The dissociation curve of HF is also studied. Using single and double excitations from a minimal active space, the coupled cluster dissociation curve for HF shows a largest deviation from full configuration interaction curve of 1.3 mEh, which decreases by an order of magnitude up on the addition of triple excitations out of the active space. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1290005
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  • 6
    Electronic Resource
    Electronic Resource
    On the divergent behavior of Møller–Plesset perturbation theory for the molecular electric dipole moment (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1107-1112 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have recently shown [J. Chem. Phys. 110, 7127 (1999)] that the Møller–Plesset perturbation theory series diverges for the equilibrium dipole and quadrupole moments of HF when the basis set contains diffuse functions. Here, we show that the divergence, as for the energy, is caused by highly excited diffuse back-door intruder states. The HF study is extended to include a stretched geometry, where divergence is also observed in a basis set that does not contain diffuse functions. For BH and CH2, a very slow monotonic convergence is observed. The different convergent/divergent behaviors are qualitatively reproduced by a simple two-state model. The slow convergence or divergence is more pronounced for the dipole moment than for the energy. These observations seriously question the use of higher-order Møller–Plesset perturbation theory for calculations of simple electric properties. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480665
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  • 7
    Electronic Resource
    Electronic Resource
    Divergence in Møller–Plesset theory: A simple explanation based on a two-state model (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 9736-9748 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The convergence of the Møller–Plesset expansion is examined for Ne, F−, CH2, and HF and analyzed by means of a simple two-state model. For all systems, increasing diffuseness of the basis introduces highly excited diffuse back-door intruder states, resulting in an an alternating, ultimately divergent expansion. For F−, the divergence begins already at third order; for the remaining systems, it begins later. For CH2, the low-lying doubly excited state leads to a monotonic, slowly decreasing series at lower orders; for the stretched HF molecule, the low-lying doubly excited states lead to a slowly undulating series at lower orders. Although the divergence of the Møller–Plesset series does not invalidate the use of the second-order expansion, it questions the use of higher-order Møller–Plesset expansions in quantum-chemical studies. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481611
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  • 8
    Electronic Resource
    Electronic Resource
    Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2+Pt(111) and H2+Cu(100) (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 3841-3855 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By applying a corrugation-reducing procedure we have interpolated the six-dimensional (6D) potential energy surfaces for the H2/Pt(111) and H2/Cu(100) systems from data obtained by density functional theory (DFT) calculations. We have compared interpolated values with a large number of DFT results not used in the basis for the interpolation and we have obtained an average error below 20 meV and a maximum error of about 30 meV in the regions important for dissociative adsorption. Near the surface the corrugation-reducing procedure gives excellent results using only data from high-symmetry sites. However, we show that to reach the above mentioned accuracy level far from the surface, it is necessary to include information from at least one low-symmetry site. Care has been taken to demonstrate the quality of the interpolation along all degrees of freedom in different regions of the configuration space. The strengths of the method are shown together with the aspects requiring careful handling. A comparison with a direct interpolation method is also made. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1446852
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  • 9
    Electronic Resource
    Electronic Resource
    Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 1424-1434 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electric field gradients at the oxygen and hydrogen nuclei of water have been calculated using high level ab initio methods. Systematic studies of basis set truncation errors have been carried out at the Hartree–Fock and coupled cluster singles and doubles (CCSD) levels using extended correlation consistent basis sets with up to 398 basis functions. Correlation effects are investigated using a hierarchy of correlation methods extending up to the approximate inclusion of triples excitations by means of the CCSD(T) method. Rovibrational effects have been calculated combining accurate ab initio electric field gradient data and accurate experimental force fields. On the basis of the most accurate results for the electric field gradients, the nuclear quadrupole coupling constants for deuterium and oxygen-17 have been discussed including the temperature dependence. The final results are discussed in view of existing experimental data. Our best values for the nuclear quadrupole coupling constants are in excellent agreement (within 1%) of recent experimental results, while some earlier experimental values are shown to be less reliable.© 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1428340
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  • 10
    Electronic Resource
    Electronic Resource
    Triplet excitation energies in full configuration interaction and coupled-cluster theory (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 3015-3020 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Triplet excitation energies have been calculated for Ne, H2O, HF, BH, N2, and C2 using the full configuration interaction (FCI) model and the coupled-cluster model hierarchy CCS, CC2, CCSD, CC3, and CCSDT, where CCS, CCSD, and CCSDT are the standard coupled-cluster models where singles, doubles and triples are successively added and where CC2 and CC3 are approximations to the CCSD and CCSDT models where approximations are introduced in the highest amplitude equations. Comparing the coupled-cluster excitation energies with the FCI results shows that the excitation energies are improved at each level in the hierarchy up to CC3. The CC3 and CCSDT excitation energies have similar accuracy for the single excitation dominated excitation energies, whereas the double excitation dominated excitation energies are significantly improved also from CC3 to CCSDT. Singlet excitation energies have also been calculated for HF using the coupled-cluster hierarchy up to CCSDT. Triplet and singlet excitation energies with similar single excitation weights have about the same accuracy. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1386415
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