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  • 1
    Electronic Resource
    Electronic Resource
    Full-dimensional quantum study of the vibrational predissociation of the I2(centered ellipsis)Ne2 cluster (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5477-5484 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamics of the vibrational predissociation of the I2Ne2(B,ν=21) cluster is studied using a full-dimensional time-dependent wave packet approach. The 6-D propagation is performed with the multiconfiguration time-dependent Hartree (MCTDH) method. The time dependence of the I2 vibrational state populations is monitored during the dissociation process. The final vibrational populations are compared to experimental findings of Levy et al. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1389307
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  • 2
    Electronic Resource
    Electronic Resource
    Quantum-classical dynamics including continuum states using quantum trajectories (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 8-13 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We apply the MQCB (mixed quantum/classical mechanics based on Bohmian trajectories) [E. Gindensperger, C. Meier, and J. A. Beswick, J. Chem. Phys. 113, 9369 (2000)] to the case where the quantum degree of freedom contains both bound and continuum states. The quantum degree of freedom is treated by a wave packet that is propagated on a spatial grid with a Hamiltonian that depends parametrically on the classical degrees of freedom, while the classical degrees of freedom themselves are coupled to the wave function via quantum trajectories. The method is applied to a simple model of a light particle colliding with a heavy (classical) particle absorbed on a surface, which has been used by other authors to develop methods to combine quantum degrees of freedom including continuum states with classical mechanics. The results are compared to the Ehrenfest mean-field method as well as to full quantum results. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1415452
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  • 3
    Electronic Resource
    Electronic Resource
    Mixing quantum and classical dynamics using Bohmian trajectories (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 9369-9372 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A novel time-dependent hybrid quantum/classical propagation scheme based on Bohmian quantum trajectories is presented. The quantum subsystem is described by a wave packet depending on the quantum variables x and, via the total potential energy of the system, parametrically on the classical trajectories X(t). The wave packet is used to calculate de Broglie–Bohm quantum trajectories x(t) which are used to calculate the force acting on the classical variables. Quantum corrections of the classical equation of motion are also included. The method is applied to a simple case of two coupled oscillators. Comparison between exact quantum and approximate results demonstrates that these MQCB (Mixed Quantum/Classical Bohmian) trajectories provide a good description of the energy exchange between the two oscillators. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1328759
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  • 4
    Electronic Resource
    Electronic Resource
    Polyphenoloxidases in Jerusalem artichoke (Helianthus tuberosus L (2005)
    Bradford : Emerald
    British food journal 107 (2005), S. 693-701 
    Details
    ISSN: 0007-070X
    Source: Emerald Fulltext Archive Database 1994-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Purpose - The purpose of this study was to investigate the polyphenoloxidases (PPO) activities in Jerusalem artichoke tubers as well as their inactivation. The following are important for the processing of this food: treatment and conversion used in preserving processes. Design/methodology/approach - The PPO of whole tubers and the separated tuber skins as determined using a modified PPO essay with 0.01?M dopamine.HCl as reactant and photometry (?A470 plotted against reaction time up to 3?min). Nine varieties used in German tuber production were in the test. Findings - The highest enzyme activity of PPO was in the skin, range from 1,274 up to 3,026?nkat. In the pulps of the tubers nearly traces of PPO could be detected (range: 2 up to 5?nkat). The inhibition of PPO activity in tuber homogenates was investigated in simulated processes which were used in the food industry: heat (drying, pasteurisation) and oxidase inhibitors such as lemon juice, ascorbic and/ or citric acid. The optimum temperature of PPO was 60°C and the inactivation occurred at 85°C. The range of the PPO activity was between pH 5 and 10, with the optimum at pH 7.0. Lemon juice is a natural inhibitor of the PPO activity in fruit and vegetable juices containing Jerusalem artichoke as well as in canning the tubers. Lemon juice combined with citric acid and ascorbic acid is recommended against enzymatic browning reaction. Originality/value - The characterisation of the parameters which influence enzymatic browning of Jerusalem artichoke tubers during food processing: heat and pH, have not been described before.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1108/00070700510615071
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  • 5
    Electronic Resource
    Electronic Resource
    O-alkyl-5'-,5'-dinucleoside-phosphates as combined prodrugs of antiviral and antibiotic compounds
    Amsterdam : Elsevier
    Bioorganic & Medicinal Chemistry Letters 1 (1991), S. 527-530 
    Details
    ISSN: 0960-894X
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Medicine
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/S0960-894X(01)80459-5
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  • 6
    Electronic Resource
    Electronic Resource
    High laser field effects in multiphoton ionization of Na"2. Experiment and quantum calculations
    Amsterdam : Elsevier
    Chemical Physics Letters 200 (1992), S. 488-494 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(92)80080-U
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  • 7
    Electronic Resource
    Electronic Resource
    Electron kinetic energy distributions from multiphoton ionization of Na"2 with femtosecond laser pulses
    Amsterdam : Elsevier
    Chemical Physics Letters 212 (1993), S. 691-718 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(93)85506-J
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  • 8
    Electronic Resource
    Electronic Resource
    Competition of different ionization pathways in K2 studied by ultrafast pump–probe spectroscopy: A comparison between theory and experiment (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 7857-7864 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a comparison of experiment and theory of ultrafast one-color pump–probe multiphoton ionization spectrocopy of K2. The wave packet propagation in the A 1Σu+ state and in the (2) 1Πg Rydberg state is monitored in detail by changing systematically the pump and probe wavelength from 779 nm to 837 nm. The measured total ionization rates as a function of the delay time between pump and probe are shown to depend sensitively on the pump and probe wavelengths used and exhibit drastic changes and a variety of fascinating structures as the direct observation of inward and outward wave packet detection and frequency doubling of the detected wave packet oscillation. The time dependent quantum mechanical wave packet calculations are in excellent agreement with the experimental results and allow a clear interpretation of different ionization pathways and mechanisms observed in the femtosecond ion signal. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480121
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  • 9
    Electronic Resource
    Electronic Resource
    Resonance properties from wave-packet propagation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5919-5924 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We calculate resonance energies, wave functions, and widths by propagating wave packets on a grid. A collinear model of a symmetric triatomic molecule is studied and the results are compared to those obtained from a time-independent complex scaling calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467308
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  • 10
    Electronic Resource
    Electronic Resource
    Time-dependent wave packet study of the one atom cage effect in I2–Ar Van der Waals complexes (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 960-965 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We performed a time-dependent wave packet study to investigate the fragmentation and recombination of the I2–Ar Van der Waals complex following excitation above the B-state dissociation limit. Based on a recently published ab initio potential energy surface of the ground state [C. F. Kunz, I. Burghardt, and B. Hess, J. Chem. Phys. 109, 359 (1998)], we studied the possible kinematic origin of the "one-atom cage effect" by three-dimensional wave packet propagation within the rotational infinite order sudden approximation. We found that final vibrational distributions depend strongly on the ground and excited state equilibrium geometries. Taking uncertainties in the excited state potential into account, we confirm a possible kinematic origin of the one-atom cage effect from a collinear isomer of the I2–Ar complex, initially proposed by Valentini and Cross [J. J. Valentini and J. B. Cross, J. Chem. Phys. 77, 572 (1982)]. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478141
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