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  • 1995-1999  (98)
  • 1
    Electronic Resource
    Electronic Resource
    Profound contribution of a carboxymethyl group to transition-state stabilization by cytidine deaminase: Mutation and rescue (1995)
    s.l. : American Chemical Society
    Biochemistry 34 (1995), S. 4220-4224 
    Details
    ISSN: 1520-4995
    Source: ACS Legacy Archives
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/bi00013a010
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  • 2
    Electronic Resource
    Electronic Resource
    Early-Time Dynamics and Reactivity of Polyoxometalate Excited States. Identification of a Short-Lived LMCT Excited State and a Reactive Long-Lived Charge-Transfer Intermediate following Picosecond Flash Excitation of [W10O32]4- in Acetonitrile (1995)
    s.l. : American Chemical Society
    Inorganic chemistry 34 (1995), S. 4640-4646 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00122a021
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  • 3
    Electronic Resource
    Electronic Resource
    Mechanism and Dynamics in the H3[PW12O40]-Catalyzed Selective Epoxidation of Terminal Olefins by H2O2. Formation, Reactivity, and Stability of {PO4[WO(O2)2]4}3- (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 681-691 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00107a012
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  • 4
    Electronic Resource
    Electronic Resource
    A computational model of ameboid deformation and locomotion (1998)
    Springer
    European biophysics journal 27 (1998), S. 532-539 
    Details
    ISSN: 1432-1017
    Keywords: Key words Ameboid deformation ; Ameboid locomotion ; Computational model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Physics
    Notes: Abstract Traditional continuum models of ameboid deformation and locomotion are limited by the computational difficulties intrinsic in free boundary conditions. A new model using the immersed boundary method overcomes these difficulties by representing the cell as a force field immersed in fluid domain. The forces can be derived from a direct mechanical interpretation of such cell components as the cell membrane, the actin cortex, and the transmembrane adhesions between the cytoskeleton and the substratum. The numerical cytoskeleton, modeled as a dynamic network of immersed springs, is able to qualitatively model the passive mechanical behavior of a shear-thinning viscoelastic fluid (Bottino 1997). The same network is used to generate active protrusive and contractile forces. When coordinated with the attachment-detachment cycle of the cell's adhesions to the substratum, these forces produce directed locomotion of the model ameba. With this model it is possible to study the effects of altering the numerical parameters upon the motility of the model cell in a manner suggestive of genetic deletion experiments. In the context of this ameboid cell model and its numerical implementation, simulations involving multicellular interaction, detailed internal signaling, and complex substrate geometries are tractable.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002490050163
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  • 5
    Electronic Resource
    Electronic Resource
    The effect of physical structure on δI curves of longitudinal thin film (abstract) : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 4915-4915 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Conventionally, the simulation of thin films has been carried out using an HCP structure to represent its physical structure. Such an idealized structure has been shown to overestimate the effect of interparticle coupling by using an homogeneous exchange coupling scheme. A more realistic approach to represent physical structure has been undertaken by generating a system of grains which lie on a radially isotropic structure and have a nonuniform volume distribution. Interaction effects can be shown by computing δI curves formed through the comparison of the remanence curves using the Wohlfarth relation. To generate an isothermal remanence curve (IRM), a realistic ac erased state is necessary which has been carried out by using a simulated annealing technique. A comparison has been made to determine the effect of physical structure on the bulk properties by computing hysteresis loops, remanence curves, and δI curves. To reduce statistical error these have been averaged over four different sets of easy axes. The loops indicate that an irregular physical structure leads to an increase in the coercivity and decrease in the squareness. The dc-demagnetization curves show an increase in remanent coercivity; this can be attributed to the random physical structure decreasing the size of magnetically correlated regions within the microstructure. The effect of the physical microstructure on the δI curves will be discussed in full in the paper. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.361585
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  • 6
    Electronic Resource
    Electronic Resource
    Crystallization of power-law fluids: A modified weighted density approximation model with a solid reference state (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 2522-2528 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate the freezing behavior of particles interacting with an inverse nth power potential under the modified weighted density approximation (MWDA) formalism of Denton and Ashcroft [A. R. Denton and N. W. Ashcroft, Phys. Rev. A 39, 470 (1989)]. We model the liquid state with the perturbative hypernetted chain (PHNC) integral equation [H. S. Kang and F. H. Ree, J. Chem. Phys. 103, 3629 (1995)], chosen for its small computational time and high degree of accuracy. The deterioration of MWDA predictions of equilibrium properties with decreasing n is traced to its inability to accurately estimate the free energy in the static solid limit. An improvement in the MWDA theory is suggested by incorporating information on the static lattice into the model. This is done by moderating the direct correlation function via the Ornstein–Zernicke equation. It is found that this new model can drastically improve results for the coexisting densities for inverse nth power fluids. Other properties, such as the Lindemann parameter, are also improved in this new scheme. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477957
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  • 7
    Electronic Resource
    Electronic Resource
    Simulations of highly anisotropic Co–Cr–Ta thin films : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 6467-6469 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Co–Cr–Ta thin film media produced by transfer deposition are known to be highly anisotropic. Earlier experimental work shows these films achieve the maximum theoretically possible δI in the parallel direction but small deviation from zero transverse to the sputtering direction. A thin film micromagnetic model has been extended to simulate this highly anisotropic behavior. It was found that anisotropic exchange coupling was insufficient to account for the anisotropic behavior. Good agreement with experiment has been obtained using an approach which modifies the exchange coupling and the magnetostatic interaction. The large values of δI are ascribed to difficulties in the production of the ac demagnetized state. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.361867
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  • 8
    Electronic Resource
    Electronic Resource
    Vibrational favoring effect in DSMC dissociation models (1997)
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 9 (1997), S. 3873-3884 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Several common models for dissociation reactions in direct simulation Monte Carlo calculations are analyzed quantitatively under general equilibrium and nonequilibrium conditions. The models differ in the degree to which the internal energy of the colliding particles contributes to the probability of dissociation. Test calculations in an equilibrium bath show that the temperature dependence of the predicted equilibrium rate constant, a commonly used measure of accuracy, is dominated by the collision selection algorithm, rather than the details of the dissociation model, and is thus a poor measure of physical validity or accuracy. The distribution of internal energy states of molecules selected for dissociation under the bath conditions, as used for analysis here, is a preferred means to assess accuracy, and is available qualitatively from existing theory. Recent state-specific quasi-classical trajectory calculations allow for quantitative assessment for certain molecules. Certain singularities present in a recent threshold dissociation model [Phys. Fluids 8, 1293 (1996)] are mediated by recourse to the full threshold equations. Sensitivity studies are performed to show the effect of the details of the numerical implementation. A simple generalization of a Weak Vibrational Bias model [Phys. Fluids 6, 3473 (1994)] is suggested to include rotational favoring. The present analysis provides a means to generate quantitatively a two-temperature rate constant, commonly applied in continuum models, for arbitrary conditions. Calibrated simulations which differ only in the dissociation model are performed for the hypersonic stagnation streamline problem to confirm the order of magnitude decrease in dissociation relative to a standard nonfavored model under conditions of large nonequilibrium. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.869487
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  • 9
    Electronic Resource
    Electronic Resource
    Assessment of direct simulation Monte Carlo phenomenological rotational relaxation models (1998)
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 10 (1998), S. 2983-2994 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We address direct simulation Monte Carlo (DSMC) implementation of phenomenological models of the rotational relaxation process suitable for an arbitrary gas mixture composed of atomic and quantized diatomic species. The macroscopic relaxation process is parametrized by a constant or temperature-dependent collision number Zr such as that of Parker [Phys. Fluids 2, 449 (1959)]. The energy redistribution properties predicted by such a model at the collision level are compared with a recent quasiclassical state-to-state model. Modified forms of the constant collision number, and thus constant relaxation probability, serial quantized Borgnakke–Larsen algorithm [Phys. Fluids A 5, 2278 (1993)] and the null collision SICS-D algorithm [Phys. Fluids A 4, 1782 (1992)] are shown to be equivalent. The generalization to an energy-dependent relaxation probability [Phys. Fluids 6, 4042 (1994)] leads to a systematic bias toward delayed relaxation, due to approximations inherent in the analytical formulation. The error induced in the predicted relaxation behavior as a function of temperature is approximately equivalent in magnitude to a previously proposed, but unrelated, correction factor [Phys. Fluids 6, 2191 (1994)], and also to the variation in the temperature-dependent Parker collision number over a wide range of conditions. Comparisons between DSMC and state-to-state calculations of the rotational distribution function in a relaxing bath quantify the microscopic limitations of the phenomenological model. Finally, a direct comparison of DSMC results with experimental shock layer measurements demonstrates that the energy-dependent relaxation model has a negligible advantage over the constant probability model when the collision number is chosen judiciously. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.869818
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  • 10
    Electronic Resource
    Electronic Resource
    Thermal stability of amorphous carbon films grown by pulsed laser deposition (1996)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 68 (1996), S. 1643-1645 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The thermal stability in vacuum of amorphous tetrahedrally coordinated carbon (a-tC) films grown on Si has been assessed by in situ Raman spectroscopy. Films were grown in vacuum on room-temperature substrates using laser fluences of 12, 22, and 45 J/cm2 and in a background gas of either hydrogen or nitrogen using a laser fluence of 45 J/cm2. The films grown in vacuum at high fluence ((approximately-greater-than)20J/cm2) show little change in the a-tC Raman spectra with temperature up to 800 °C. Above this temperature the films convert to glassy carbon (nanocrystalline graphite). Samples grown in vacuum at lower fluence or in a background gas (H2 or N2) at high fluence are not nearly as stable. For all samples, the Raman signal from the Si substrate (observed through the a-tC film) decreases in intensity with annealing temperature indicating that the transparency of the a-tC films is decreasing with temperature. These changes in transparency begin at much lower temperatures (∼200 °C) than the changes in the a-tC Raman band shape and indicate that subtle changes are occurring in the a-tC films at lower temperatures. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.115891
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