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  • Articles  (96)
  • Springer  (86)
  • American Institute of Physics (AIP)  (10)
  • 2015-2019  (40)
  • 2010-2014  (30)
  • 1995-1999  (26)
  • Chemistry and Pharmacology  (78)
  • Mathematics  (18)
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  • Articles  (96)
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  • 1
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    Colloids exposed to random potential energy landscapes: From particle number density to particle-potential and particle-particle interactions (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-07-29
    Description: Colloidal particles were exposed to a random potential energy landscape that has been created optically via a speckle pattern. The mean particle density as well as the potential roughness, i.e., the disorder strength, were varied. The local probability density of the particles as well as its main characteristics were determined. For the first time, the disorder-averaged pair density correlation function g (1) ( r ) and an analogue of the Edwards-Anderson order parameter g (2) ( r ), which quantifies the correlation of the mean local density among disorder realisations, were measured experimentally and shown to be consistent with replica liquid state theory results.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 2
    Electronic Resource
    Electronic Resource
    Theory of universal fast orientational dynamics in the isotropic phase of liquid crystals (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4193-4202 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical treatment is presented that demonstrates universal dynamical behavior in the isotropic phase of liquid crystals on ultrafast time scales and short distance scales. The theoretical development generates a temperature independent power law for the short time scale decay of the molecular orientational correlation function. This provides a theoretical rationale for the postulate of universal behavior based on recent experimental observations on two liquid crystal systems. A temperature independent power law decay with the identical exponent, 0.63, was observed for the two systems. First, an alternative theoretical approach reproduces the Landau de Gennes results for the long distance scale, slow time scale orientational dynamics in the isotropic phase. This approach is also capable of examining the short distance scale and short time scale dynamics, and yields a temperature independent power law decay with exponent 0.5. Then critical correlations of fluctuations and local symmetry considerations are included. The Ising model of critical systems is employed. This detailed analysis yields the experimentally observed exponent, 0.63, without recourse to adjustable parameters. Modern theories of dynamic critical phenomena like dynamic scaling theory, the kinetic Ising model and the stochastic model of Karder–Parisi–Zhang are considered as alternative approaches. While these theories can generate some of the features found in experiment, it is not possible to reproduce the observed experimental results without internal inconsistencies or unwarranted adjustable parameters. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469467
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  • 3
    Electronic Resource
    Electronic Resource
    Electron binding energy and long-range electronic coupling: A theoretical study (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9888-9896 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electronic couplings in long-range electron transfer have been calculated using ab initio molecular orbital theory to investigate the effect of the binding energy of the electron on the decay of through-space and through-bond couplings. Through-space and through-bond couplings for anions and cations of the CF3 dimer and of CnH2n and CnF2n chains were calculated by ab initio molecular orbital theory. The anions and cations provide systems for which the electron binding energies, Be, differ by about a factor of 10. Through-space couplings decay exponentially, exp(−βR), with increasing distance, R, between the donor/acceptor carbon atoms. The decay coefficient β varies approximately as B1/2e. In contrast, the decay coefficients for through-bond coupling in CnF2n and CnH2n chains are not affected significantly by the binding energy of the electron. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471753
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  • 4
    Electronic Resource
    Electronic Resource
    Mechanism of NH2+CO2 formation in OH+HNCO reaction: Rate constant evaluation via ab initio calculations and statistical theory (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 9703-9707 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Portions of the [CH2NO2] potential energy surface related to the OH+HNCO reaction were calculated by means of ab initio molecular orbital theory at the QCISD(T)/6-311++G(d,p) level based on UMP2/6-31G(d,p) optimized geometries. Of all possible three channels considered, the hydrogen abstraction turns out to be the dominant reaction channel. The addition to C atom requires activation energy slightly larger than that of the abstraction but smaller than that of the N addition, in contrast to the H+HNCO reaction. The structural and energetic parameters for the channels thus characterized were further utilized for the calculation of rate constants in the framework of a quantum statistical theory (QRRK). The contributions of the individual reaction channel towards the total rate constant have been examined. Although the OH+HNCO→NH2+CO2 reaction is more exothermic than the hydrogen abstraction OH+HNCO→H2+NCO, it is confirmed that rate constant for CO2 loss is much lower than that of H2O-elimination. The standard heat of formation of the adduct HNC(OH)O is estimated to be ΔHf298=−41.1±3 kcal/mol. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474090
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  • 5
    Electronic Resource
    Electronic Resource
    Time-space polynomial martingales cenerated by a discrete-time martingale (1995)
    Springer
    Journal of theoretical probability 8 (1995), S. 417-432 
    Details
    ISSN: 1572-9230
    Keywords: Discrete-parameter martingales ; discrete-parameter Markov processes ; Hermite polynomials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract We investigate, for a given martingaleM={M n: n≥0}, the conditions for the existence of polynomialsP(·,·) of two variables, “time” and “space,” and of arbitrary degree in the latter, such that{P(n, M n)} is a martingale for the natural filtration ofM. Denoting by ℘ the vector space of all such polynomials, we ask, in particular, when such a sequence can be chosen so as to span ℘. A complete necessary and sufficient condition is obtained in the case whenM has independent increments. For generalM, we obtain a necessary condition which entails, under mild additional hypotheses, thatM is necessarily Markovian. Considering a slightly more general class of polynomials than ℘ we obtain necessary and sufficient conditions in the case of general martingales also. It is moreover observed that in most of the cases, the set ℘ determines the law of the martingale in a certain sense.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02212886
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  • 6
    Electronic Resource
    Electronic Resource
    On Best Equivariance and Admissibility of Simultaneous MLE for Mean Direction Vectors of Several Langevin Distributions (1998)
    Springer
    Annals of the Institute of Statistical Mathematics 50 (1998), S. 715-727 
    Details
    ISSN: 1572-9052
    Keywords: Admissibility of estimators ; Bayes estimators ; best equivariant estimator ; Langevin distribution ; mean direction vector ; Stein effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The circular normal distribution, CN(μ, κ), plays a role for angular data comparable to that of a normal distribution for linear data. We establish that for the curved and for the regular exponential family situations arising when κ is known, and unknown respectively, the MLE $$\widehat\mu$$ of the mean direction μ is the best equivariant estimator. These results are generalized for the MLE $$\widehat{\underset{\raise0.3em\hbox{$\smash{\scriptscriptstyle\thicksim}$}}{\mu } }$$ of the mean direction vector $$\underset{\raise0.3em\hbox{$\smash{\scriptscriptstyle\thicksim}$}}{\mu } = (\mu _1 , \ldots ,\mu _p )'$$ in the simultaneous estimation problem with independent CN(μ $$_i$$ , ϰ), i = 1,..., p, populations. We further observe that $$\widehat{\underset{\raise0.3em\hbox{$\smash{\scriptscriptstyle\thicksim}$}}{\mu } }$$ is admissible both when κ is known or unknown. Thus unlike the normal theory, Stein effect does not hold for the circular normal case. This result is generalized for the simultaneous estimation problem with directional data in q-dimensional hyperspheres following independent Langevin distributions, L( $$L(\underset{\raise0.3em\hbox{$\smash{\scriptscriptstyle\thicksim}$}}{\mu } _i ,\kappa ),i = 1, \ldots ,p$$ .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1003712930390
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  • 7
    Electronic Resource
    Electronic Resource
    Synthesis, physico-chemical and antimicrobial studies on acetylferrocenyl hydrazone derivatives of dichlorobis(cyclopentadienyl)hafnium(IV) (1999)
    Springer
    Transition metal chemistry 24 (1999), S. 703-707 
    Details
    ISSN: 1572-901X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reactions of Cp2〉HfCl2〉 with hydrazones (LH) derived from acetylferrocene and aromatic acid hydrazides (benzoic, 2-chlorobenzoic, 3-nitrobenzoic and 4-toluic) in various stoichiometric ratios have been studied and the complexes of the types [Cp2〉Hf(L)Cl] and [CpHf(L)3〉] were obtained. Tentative structural conclusions are drawn for the reaction products based upon elemental analyses, electrical conductance, magnetic moment and spectral data (u.v.–vis, i.r., 1〉H-n.m.r. and 13〉C-n.m.r.). Studies were conducted to assess the growth-inhibiting potential of the complexes synthesized, and the ligands, against various fungal and bacterial strains.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006934801730
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  • 8
    Electronic Resource
    Electronic Resource
    Full range solution of half space neutron transport problem (1995)
    Springer
    Zeitschrift für angewandte Mathematik und Physik 46 (1995), S. 40-60 
    Details
    ISSN: 1420-9039
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Physics
    Notes: Abstract Based on the fact that the complete set of eigenfunctions of a half-range problem in [0,U] is also part of a larger set that is complete in the full-range [ −U,U], a full-range boundary condition is introduced for solving the half-range problem. Specifically, this condition expresses the solution at the boundary valid for allu ε [ −U,U] as the sum of a given forward component inu ε [0,U] and the unknown backward component inu ε [ −U, 0). Thus the basically ill-posed nature of the half-range problem, viz., that is required to find the response in [ —U,U] from given data in [0,U], is formulated over the entire domain at the boundary as compared to the usual approach that expresses the boundary condition only over [0,U]. This allows us, through a two-step process that considers the full-range properties of the eigenfunctions in [ —U,U] only, to obtainnumerically exact extrapolated end-point and CaseX-function. This means, because of the relationship of these fundamental half-range data with standard half-range expansion coefficientsa 0+ andA(v) [2], that the transient integral of the half-range solution has been reduced to mechanical quadratures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00952255
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  • 9
    Electronic Resource
    Electronic Resource
    CO oxidation catalyzed by Cu‐exchanged zeolites: a density functional theory study (1999)
    Springer
    Catalysis letters 61 (1999), S. 179-186 
    Details
    ISSN: 1572-879X
    Keywords: CO oxidation ; Cu‐ZSM‐5 ; zeolites ; DFT
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The catalytic oxidation of CO by Cu‐exchanged high‐silica zeolites (e.g., ZSM‐5) has been investigated theoretically using density functional theory. Calculations reveal two distinct, parallel pathways for oxidation of CO: (i) adsorption of O2= on a reduced Cu site followed by O atom abstraction by CO, and (ii) adsorption of CO followed by its reaction with O2= to form a cyclic compound which decomposes to form CO2=. The reduced site is regenerated via two different pathways, both of which involve oxidation of one or more CO molecules: (i) abstraction of atomic oxygen by CO from the oxidized active site, and (ii) formation of a carbonate species followed by its reaction with a molecule of CO. The relevance of these reactions to the reduction of NO is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1019053729010
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  • 10
    Electronic Resource
    Electronic Resource
    A symplectic structure for connections on surfaces with boundary (1996)
    Springer
    Communications in mathematical physics 175 (1996), S. 657-671 
    Details
    ISSN: 1432-0916
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Physics
    Notes: Abstract For compact surfaces with one boundary component, and semisimple gauge groups, we construct a closed gauge invariant 2-form on the space of flat connections whose boundary holonomy lies in a fixed conjugacy class. This form descends to the moduli space under the action of the full gauge group, and provides an explicit description of a symplectic structure for this moduli space.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02099512
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