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  • American Institute of Physics (AIP)  (4)
  • Blackwell Science Ltd.  (1)
  • 2000-2004  (5)
  • 2000  (5)
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7773-7778 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Excited states of C2, H2O, CO, and formamide are studied to illustrate the performance and accuracy of second-order diagrammatic complete active space perturbation theory (D-CASPT2) [J. Chem. Phys. 108, 1081 (1998)]. Comparisons are made with other ab initio methods and also full configuration interaction (FCI) calculations or experiment. Excitation energies computed by the D-CASPT2 method are quite accurate showing an average deviation of 0.1 eV from the FCI values for C2 and H2O. The CO and formamide excitation energies yield average deviations of 0.1 and 0.2 eV from experiment, respectively. The computational cost of this method is reduced to a great extent compared to the MRMP method. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1471-4159
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Abstract: Oxidative stress induced by acute complex I inhibition with 1-methyl-4-phenylpyridinium ion activated biphasically the stress-activated c-Jun N-terminal kinase (JNK) and the early transcription factor nuclear factor-κB (NF-κB) in SH-SY5Y neuroblastoma cells. Early JNK activation was dependent on mitochondrial adenine nucleotide translocator (ANT) activity, whereas late-phase JNK activation and the cleavage of signaling proteins Raf-1 and mitogen-activated protein kinase (MAPK) kinase (MEK) kinase (MEKK)-1 appeared to be ANT-independent. Early NF-κB activation depended on MEK, later activation required an intact electron transport chain (ETC), and Parkinson's disease (PD) cybrid (mitochondrial transgenic cytoplasmic hybrid) cells had increased basal NF-κB activation. Mitochondria appear capable of signaling ETC impairment through MAPK modules and inducing protective NF-κB responses, which are increased by PD mitochondrial genes amplified in cybrid cells. Irreversible commitment to apoptosis in this cell model may derive from loss of Raf-1 and cleavage/activation of MEKK-1, processes reported in other models to be caspase-mediated. Therapeutic strategies that reduce mitochondrial activation of proapoptotic MAPK modules, i.e., JNK, and enhance survival pathways, i.e., NF-κB, may offer neuroprotection in this debilitating disease.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3958-3963 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Second-order diagrammatic complete active space perturbation theory (D-CASPT2) is designed to have the best qualities from multireference Møller–Plesset (MRMP) theory, complete active space perturbation theory CASPT2, and the effective valence shell Hamiltonian Hv method, including possessing a linked diagram theorem (LDT) and an efficient second-order formalism. The accuracy of this method is illustrated through calculations of the electronic excitation energies of N2 and benzene, the spectroscopic constants of the N2 ground state, and the ionic-neutral avoided crossing in the potential curves of LiF. © 2000 American Institute of Physics.
    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 112 (2000), S. 6997-7001 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An ab initio method is introduced, called the maximum radius of convergence (MAXRc) perturbation theory, that exploits the added degrees of freedom permitted with flexible energy denominator perturbation theory [J. Chem. Phys. 109, 7725 (1998)] by defining the energy-denominator factors of a Rayleigh–Schrödinger perturbative expansion to be (approximately) optimal. This method can yield rapid convergence as long as there is no quasidegeneracies in first order between the reference-space state and one of the orthogonal-space states. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 12 (2000), S. 1472-1484 
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A novel functional method is applied to calculate the statistics of a passive scalar in an isotropic turbulent velocity field. The method yields asymptotic series expansions for small velocity correlation time from which approximate closure equations are derived. The closure method admits a diagram expansion, and is implemented as a Mathematica program. Padé summation of the asymptotic series yields accurate values for the effective diffusivity and gives formulas expressing the Lagrangian correlation of the velocity in terms of the Eulerian correlation. The approximations compare very favorably with numerical simulations of advection by a Gaussian velocity field. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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