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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 3360-3373 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A second order Møller–Plesset perturbation theory which is free of the basis set superposition error (BSSE) is developed based on the "Chemical Hamiltonian Approach" (CHA). The zeroth order Hamiltonian is built up on the BSSE-free (but not orthogonal and not necessarily real) canonic CHA–SCF orbitals and their orbital energies. As the exclusion of BSSE makes the problem nonHermitian, biorthogonal perturbation theory is used to obtain the first order wave function. The second order energy is, however, calculated by using the conventional Hermitian Hamiltonian, in accord with the "CHA with conventional energy" recipe. For that reason we use a generalized Hylleraas functional introduced recently; this guarantees the second order energy to be real even in the case of complex CHA–SCF orbitals. The matrix elements entering the generalized Hylleraas functional are calculated by transforming all wave functions, creation and annihilation operators to an auxiliary orthonormalized basis. The new CHA-MP2 method has been tested on a number of van der Waals complexes and hydrogen bonded systems, by using a variety of different basis sets. In all cases a remarkable agreement has been found with the results given by the Boys and Bernardi's counterpoise method (CP); this agreement is especially striking in the case of large and well-balanced basis sets. This indicates that the conceptually different CHA and CP schemes both take into account correctly the major BSSE effects. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 4 (1965), S. 1637-1639 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 7 (1968), S. 1904-1908 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 1153-1157 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5257-5258 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that Sadlej's recent proposition1 for an "exact'' exclusion of the basis set superposition (BSS) error is erroneous, because it leads to meaningless results for the interaction of a large and small molecule. After a very brief summary of our recent method for solving the BSS problem, a reply is also given to Sadlej's criticism1 about it.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Science Ltd
    Journal of fish biology 63 (2003), S. 0 
    ISSN: 1095-8649
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: Although the sperm of externally fertilizing fishes usually has a brief life span of up to a few minutes, this study showed that the sperm of the three-spined stickleback Gasterosteus aculeatus moved for several hours in brackish water and up to at least 10 h in the presence of ovarian fluid. Three-spined sticklebacks were able to spawn in waters ranging from full-strength sea water to fresh water, an ability unusual among fishes. The influence of salinity on sperm motility was examined, using three-spined sticklebacks from sea (salinity 30), brackish (5·5) and freshwater (0) populations. All three populations were found to have sperm with long motility periods in brackish water, lasting 165–270 min. Seawater three-spined sticklebacks had sperm motile for up to 65 min in sea water, whereas sperm from fresh- and brackish-water fish were quiescent in this medium. In fresh water, sperm from all three populations showed a very brief motility period, lasting 〈60 s. The presence of ovarian fluid, however, prolonged the motility period of sperm from both fresh- and brackish-water three-spined sticklebacks, for up to 7 and 10 h in fresh and brackish water, respectively, with some sperm found to be motile for up to 24 h. The results indicated that ovarian fluid created a favourable environment for the sperm and might have facilitated the three-spined sticklebacks' successful penetration of fresh water.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Journal of fish biology 53 (1998), S. 0 
    ISSN: 1095-8649
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: Changes in plasma concentrations of sex steroids, growth rate and condition of repeat spawning (3+) male and female Arctic charr were studied throughout an annual reproductive cycle. Individually marked fish (mean weight approx. 500 g) were held under conditions of liberal food supply, constant temperature (4° C) and simulated natural photoperiod (Tromsø, 70° N). Once each month fish were weighed, measured and blood samples taken for steroid analysis. Plasma concentrations of testosterone (T), 11-ketotestosterone (11-KT) and oestradiol-17β (E2) were determined using radioimmunoassay (RIA). Both male and female fish displayed distinct seasonal changes in plasma concentrations of sex steroids, growth rate and condition. From February (minimal concentrations) to March all sex steroids increased slightly and these elevated concentrations were maintained until May. Thereafter, there was a second, and far more pronounced, increase in plasma steroid concentrations which culminated in peak steroid concentrations in September–October. There was then a rapid decline during the spawning period. In winter, growth rate and condition were generally low, then increased during the spring, reached a peak during the summer, and then declined with the onset of autumn. During spring (March–May), the frequency distributions of plasma testosterone concentrations in both male and female fish were bimodal. The fish of the upper modal group of the distribution had significantly higher growth rates and condition than those in the lower modal group. In summer and early autumn (June–September) the association between T and growth rate changed. Significant negative correlations between T and growth rates were observed in females. There was an increase in endocrine activity, indicated by elevated plasma sex steroid concentrations in March, 7–8 months prior to maturation. It is suggested that this may be one factor influencing the onset of spring growth and energy deposition among maturing charr.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 66 (1962), S. 1737-1738 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 66 (1962), S. 693-696 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Journal of oral rehabilitation 9 (1982), S. 0 
    ISSN: 1365-2842
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: An examination was carried out of the range of variations in the chemical components of human bone dating from 2100 to 2000 bpe.A comparison was made with bones of other ages. A definite connection was established in the samples, between the percentage of inorganic material and the age of the bone.
    Type of Medium: Electronic Resource
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