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  • 1
    Buch
    Buch
    Monte Carlo methods in ab initio quantum chemistry; 1 (1994)
    Singapore u.a. :World Scientific,
    Details
    Titel: Monte Carlo methods in ab initio quantum chemistry; 1
    Autor: Hammond, B. L.
    Beteiligte Person(en): Lester, W. A. , Reynolds, P. J.
    Verlag: Singapore u.a. :World Scientific,
    Erscheinungsjahr: 1994
    Seiten: 304 S.
    Serie: World Scientific lecture and course notes in chemistry 1
    Materialart: Buch
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  • 2
    Digitale Medien
    Digitale Medien
    Electronic states of Al and Al2 using quantum Monte Carlo with an effective core potential (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 1973-1978 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The diffusion Monte Carlo method is applied in conjunction with an ab initio effective core potential to compute energies of some neutral and charged states of Al and Al2. The computed ionization potentials, electron affinities and dissociation energies differ from measured values by at most a few hundredths of eV. The computed dissociation energy of Al2 agrees with the most extensive CI calculations. It appears that our dissociation energy for Al−2 is the most accurate to date. The quality of the results indicates that the use of the pseudopotential is not an important limitation on the accuracy of these calculations. Variational wavefunctions with Boys-Handy correlation functions are found to give more than 70% of the correlation energy with 8 optimized parameters. These optimized trial functions are used together with numerical integration to localize the pseudopotential. © 1996 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.470952
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  • 3
    Digitale Medien
    Digitale Medien
    Theoretical study of the H+O3↔OH+O2↔O+HO2 system (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 2691-2697 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The key features of the H+O3 potential energy surface have been determined using ab initio quantum mechanical methods. The electronic wave function used is a multiconfiguration Hartree–Fock wave function which provides a qualitatively correct description of various reactive channels. It is found that the H+O3→HO+O2 reaction proceeds along a nonplanar pathway in which the H atom descends vertically to the plane containing the ozone molecule to form an HO3 intermediate which then undergoes fragmentation. No planar transition state for a direct O-atom abstraction could be located. The radical–radical O+HO2 reaction was found to have no energy barrier to formation of HO3 which was determined to subsequently decompose to HO+O2. The H-atom abstraction reaction O+HO2→OH+O2 was found to have a small activation energy. The dynamical implications of these findings are discussed. The results are consistent with the observed vibrational excitation of the OH product in the H+O3 reaction. The key features of the H+O3 potential energy surface are expected to be transferable to the X+O3 systems where X=Cl, OH, NO, and NH2.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.450342
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  • 4
    Digitale Medien
    Digitale Medien
    Quantum Monte Carlo approach to electronically excited molecules (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 4749-4750 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Quantum Monte Carlo (QMC) is used to compute the electronic energies of H2(B 1Σ+u) and H2(E 1Σ+g). The E state calculation represents the first application of QMC to a molecular excited state with the same symmetry as a lower state. In this QMC approach a trial function specifies the nodes of the QMC distribution. The role of these nodes in excited state calculations is discussed. QMC energies that contain over 95% of the correlation energy are computed using MCSCF wave functions as trial functions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.451754
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  • 5
    Digitale Medien
    Digitale Medien
    Theoretical study of the interaction of Fe, Fe+, and FeCO with Ar (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4867-4870 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Ab initio Hartree–Fock calculations were performed on FeAr and FeAr+ in order to determine the interaction of both neutral and singly-ionized Fe atoms trapped in Ar, and on ArFeCO and FeCOAr in order to ascertain the effect of an Ar matrix on the FeCO molecule. Quadrupole splittings and isomer shifts are computed using ab initio orbital populations and charge densities scaled by a relativistic factor. Good agreement between calculated and experimental hyperfine parameters is found in each case. The interaction energy for Fe+–Ar has been computed by ab initio Hartree–Fock and effective-core potential (ECP) methods. Both approaches yield a minimum between Fe+ and Ar at approximately 7.6 bohr.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455682
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  • 6
    Digitale Medien
    Digitale Medien
    Solid-state carbon-13 CPMAS spectra of rapidly equilibrating carbocations (1984)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 106 (1984), S. 6079-6080 
    Details
    ISSN: 1520-5126
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ja00332a055
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  • 7
    Digitale Medien
    Digitale Medien
    EFFECT OF THIAMINE DEPRIVATION AND THIAMINE ANTAGONISTS ON THE LEVEL OF γ-AMINOBUTYRIC ACID AND ON 2-OXOGLUTARATE METABOLISM IN RAT BRAIN (1974)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of neurochemistry 22 (1974), S. 0 
    Details
    ISSN: 1471-4159
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Medizin
    Notizen: Brain levels of y-aminobutyric acid (GABA), glutamate and 2-oxoglutarate, activities of glutamate decarboxylase GABA-transaminase plus succinic semiaidehyde dehydrogenase and blood levels of glutamate and 2-oxoglutarate were determined in normal, thiamine-deprived, oxythiamine-treated and pyrithiamine-treated rats. Brain GABA levels were significantly reduced in thiamine-deprived and pyrithiamine-treated rats, but the activities of the enzymes of the GABA shunt pathway were not affected. Brain levels of glutamate were decreased and of 2-oxoglutarate increased in all three types of deficiency. This was associated with similar decreases in glutamate and increases in 2-oxoglutarate in the blood in all three deficient groups. Intraventricular injections of 2-[U-14C] oxoglutarate into the brain in these four groups of rats resulted in some significant differences in distribution of 14C in various TCA-pathway intermediates and satellite compounds in the brain. Increases in 14C-label were observed for glutamine and 2-oxoglutarate in all three deficient groups as compared to controls. The 14C content of succinate, fumarate and aspartate was decreased in the thiamine deprived and PTh-treated groups and [14C]glutamate was decreased in all three deficient groups. The 14C content of GABA was not significantly affected.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1111/j.1471-4159.1974.tb04301.x
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  • 8
    Digitale Medien
    Digitale Medien
    Theoretical study of the atomic oxygen(3P) + allene reaction (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 7969-7972 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100383a040
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  • 9
    Digitale Medien
    Digitale Medien
    Quantum Monte Carlo for the Electronic Structure of Atoms and Molecules (1990)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Physical Chemistry 41 (1990), S. 283-311 
    Details
    ISSN: 0066-426X
    Quelle: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1146/annurev.pc.41.100190.001435
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  • 10
    Digitale Medien
    Digitale Medien
    Antimicrobial effect of chlorhexidine in a controlled release delivery system (1990)
    Oxford, UK : Blackwell Publishing Ltd
    Dental traumatology 6 (1990), S. 0 
    Details
    ISSN: 1600-0595
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Medizin
    Notizen: Abstract Chlorhexidine is widely used as a mouth rinse in the prevention and treatment of periodontal diseases and dental caries. The purpose of the present study was to evaluate the in vitro antimicrobial effect of chlorhexidine in a controlled release delivery system. The controlled release dispenser comprised a polymeric inner core matrix containing the medicament with an outer vinyl membrane controlling the drug release. The effect on the following bacteria was studied: Actinobacillus actinomycetemcomitans, Actinomyces viscosus, Streptococcus mutans, Wolinella recta, Bacteroides gingivalis, Bacteroides intermedius, Eikenella corrodens, Pseudomonas aeruginosa, Enterobacter aerogenes, and Enterobacter cloacae. Chlorhexidine-containing vinyl patches with a diameter of 5.5 mm were placed on blood agar plates containing the various bacteria. The plates were incubated aerobically or anaerobically at 37°C for 24 h or longer, when appropriate, and examined for inhibition of bacterial growth. Distinct zones of inhibition were seen surrounding all vinyl patches on all plates with all bacteria. Thus, the vinyl dispenser appeared to be an effective vehicle for releasing chlorhexidine to a localized area such as the surface of a tooth, a periodontal pocket, or a root canal.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1111/j.1600-9657.1990.tb00384.x
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