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  • Biochemistry  (161)
  • Applied Mathematics
  • Wiley-Blackwell  (229)
  • 1980-1984  (229)
  • 1925-1929
  • 1983  (112)
  • 1982  (117)
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  • 1980-1984  (229)
  • 1925-1929
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  • 1
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 4 (1982), S. 1-14 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we prove the existence and uniqueness of solutions of the leakage problem for the Euler equations in bounded domain Ω C R3 with corners π/n, n = 2, 3… We consider the case where the tangent components of the vorticity vector are given on the part S1 of the boundary where the fluid enters the domain. We prove the existence of an unique solution in the Sobolev space Wpl(Ω), for arbitrary natural l and p 〉 1. The proof is divided on three parts: (1) the existence of solutions of the elliptic problem in the domain with corners \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm rot }\upsilon {\rm = }\omega {\rm, div }\upsilon = 0,\upsilon \cdot \bar n||_{\partial \Omega } = 6 $$\end{document} where v - velocity vector, ω - vorticity vector and n is an unit outward vector normal to the boundary,(2) the existence of solutions of the following evolution problem for given velocity vector \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{l} \omega _t + \upsilon ^\kappa \omega _x \kappa - \omega ^\kappa \upsilon _x \kappa = F \equiv {\rm rot }f \\ \omega |_{t = 0} = \omega _0,\omega |_{s1} = \eta \\ \end{array} $$\end{document}(3) the method of successive approximations, using solvability of problems (1) and (2).
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  • 2
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 286-290 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Introducing the concept of a supercontinuous operator, we obtain a general convergence theorem for Galerkin approximations. Under the stronger assumption that N is a monotone operator with N(0) = 0, we show norm convergence of the unique Galerkin approximations to the unique solution.
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  • 3
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 317-353 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The generalized Feller equation is a linear, autonomous, parabolic equation of a positive space variable and a time variable. Its coefficients are power functions of the space variable, and they depend on four parameters. In general, the equation is singular at the origin and at infinity. It contains as special cases the special Feller equation, the Kepinski equation, and the standard heat equation. The main objective of the present paper is to establish series expansions of solutions of the generalized Feller equation in terms of the elements of two sequences of particular solutions. The elements of one of these sequences are particular initial condition solutions. The two sequences are biorthogonal. The main result is that a solution does have the desired expansion property if and only if it has the Huygens property in some neighborhood of the origin of the time variable.
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  • 4
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 354-381 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The problem of stress determination in the area of cut-outs in circular cylindrical shells at given loads is of great interest in industrial practice. This work deals with a mixed boundary value problem of a differential equation derived according to the theory of shallow shells. On part Ct1 of the boundary, the displacements are given, whereas the stresses are specified on the remaining part Ct2. Starting from the Betti-Maxwell principle and with the aid of the fundamental solutions for unit loads and unit displacements, integral representations can be derived for the displacement functions as well as the stress functions.The problem is then transformed into an equivalent system of Fredholm integral equations of the first kind with logarithmic kernels as the main part. As the integral equations together with the auxiliary conditions form a strongly elliptical system of pseudo-differential operators, the Galerkin method converges. Assuming that curves Ct1 and Ct1 do not have points of intersection and that the data are sufficiently regular, the required functions are approximated by cubic splines and, for simplicity's sake, the integral equation system is solved by approximation with a collocation method. In view of the complicated terms of the kernel functions, the kernels are split into a regular and a singular part, the regular part being in turn replaced by cubic splines. The remaining integrations are done numerically by means of Gaussian quadrature formulae. The applicability of the method is demonstrated with the example of a cylinder under internal pressure.
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  • 5
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 451-453 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 6
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper the three-dimensional perturbation flow induced by a rotating and oscillating blade row which operates in a subsonic flow in axial direction of an annular channel is studied. The velocity potential is reduced to the infinite Hilbert space vector of Fourier coefficients of an eigen-function expansion with respect to vanishing normal derivatives on both cylinder walls. These coefficients satisfy an infinite set of ordinary differential equations of second order after an application of a one-dimensional Fourier transform in axial direction.Several canonical two-part mixed boundary value problems are then investigated by reduction to “infinite two-by-two-Wiener-Hopf functional systems”. In case of strong factorizability of certain matrix-operator-valued functions on the line these systems may be solved explicitely. Criteria for the factorization are not given here.
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  • 7
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 510-528 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In the paper a boundary value problem is studied for the equation of mixed typek(y)uxx + uyy + r(x, y)u = f(x, y) in the rectangular domain {(x, y)| -1 〈 x 〈 +1, yc 〈 y 〈 yH} with yc 〈 0, yH 〉 0, k(y) = sign y|y|m, m 〉 0 (and more generally for a function k = k(y) with k(O) = 0, k(y)y 〉 O for y ≠ O). Specific for the stated problem is that no data are prescribed on the line {(x, yc), -1 〈 x 〈 +1}. It is proved that the formulated problem is well-posed in the sense that there is at most one quasi-regular solution and that a generalized solution exists. The energy-integral-(abc-)method is used to show uniqueness and to obtain an apriori estimate for the solution of the adjoint problem whence the existence statement follows.
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  • 8
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 549-571 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: New condition numbers and stability constants for the numerical behaviour of Cramer's rule and Gaussian elimination for solving two linear equations in two unknowns under data perturbations and rounding errors of floating-point arithmetic are established. By these means fundamental error estimates and stability theorems are proved. The error estimates are illustrated by a series of numerical examples.
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  • 9
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: A half-plane under plane wave excitation obeys a Dirichlet boundary condition on one side and a Neumann boundary condition on the other. These boundary conditions contrast the ones used by A. Sommerfeld in his classical paper. The present problem leads to a system of integral equations of the Wiener-Hopf type which may be solved by a matrix factoring method suggested by A. E. Heins in 1950.
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  • 10
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 186-194 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we give a review of the equipartition of energy results of Goldstein and Sandefur [3], [4], [5] as well as proving a new result in the case of a particular fourth order equation. These results are then applied to the equations of elasticity to give a weak asymptotic orthogonality for the shear and pressure waves. In the case of boundary value problems in the interior of a bounded domain we get weak asymptotic orthogonality in the average.
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  • 11
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 530-543 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The purpose of this paper is to introduce and study a new type of derivative - the variational gradient - for a functional on Cn[a, b]. Local and global versions of this concept are analyzed. This notion provides a natural approach to variational derivatives on Cn[a, b] under rather mild smoothness assumptions on the functional. When applied in the context of the Calculus of Variations, the notion of the variational gradient captures the natural boundary conditions (as well as the Euler-Lagrange equations) under weaker smoothness assumptions than those usually required using Gǎteaux variations.Conditions are established for the existence of the variational derivative and an integral representation for the Gǎteaux variation in terms of the variational derivative is derived. Conditions for the variational derivative to be differentiable are also established.
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  • 12
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 33-73 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: One considers an elastic halfspace with depth (x1) dependent density Q and Lamé moduli (λ,m̈). Impulsive stresses τli = δ(x2, x3)δ(t) for x1 = 0 are applied with displacement responses ui = gi(t, x2, x3) at x1 = 0 (i = 1, 2, 3). Let vi(t, x1) = ∫∫uidx2dx3 (i = 1, 2 is enough) and set w(t, x1) = ∫∫x2u1dx2dx3. One obtains a system of 3 differential equations for v1, v2, and w to which the spectral techniques of inverse scattering theory are applied as in [25]. The inverse problems for the uncoupled vi can then be solved to produce 2 functions A1 and A2 involving (Q, λ, μ) as functions of “bound” variables y1 and y2 containing (Q, λ, μ), between which a relation then is determined. Analysis of the coupled equation for w then leads to a Fredholm integral equation whose solution provides an additional relation between (Q, λ, μ) from which (Q, λ, μ) can be determined as functions of x1. The integral equation is reduced to a Volterra type equation by results and techniques of transmutation and then solved by a modification of standard techniques. A number of features and results of independent mathematical interest arise from the transmutation theory.
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  • 13
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 123-130 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The Maxwell equations are formulated as an evolution equation in a suitable chosen Hilbert space involving a densely defined closed skew-Hermitian operator which generates a unitary group. A Crank-Nicolsen-Galerkin approximation is then established and convergence is shown by arguments from the theory of approximation of groups of operators.
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  • 14
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 143-163 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: By using the method of averaging, we give a complete Hopf bifurcation diagram when the differential equation has more than one parameter. The method is applied to a system of parabolic equations with nonlinear coupling on the boundary. This set of equations is a mathematical model which describes the normalized concentrations of substances in a solution produced by two enzymes.
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  • 15
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 243-258 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The buckling of a beam or a plate which is subject to obstacles is typical for the variational inequalities that are considered here. Birfurcation is known to occur from the first eigenvalue of the linearized problem. For a discretization the bifurcation point and the bifurcating branches may be obtained by solving a constrained optimization problem. An algorithm is proposed and its convergence is proved. The buckling of a clamped beam subject to point obstacles is considered in the continuous case and some numerical results for this problem are presented.
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  • 16
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 272-285 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Semilinear elliptic systems of partial differential equations related to ecology are studied, with Dirichlet boundary conditions. Monotone sequences of functions which satisfy scalar equations are constructed so that they will converge to upper and lower bounds for the solutions of the systems. In case a related system has a unique positive solution, then these sequences will converge to the solution of the original system. Applications of the monotone sequences to uniqueness and stability are also given.
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  • 17
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 291-306 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We consider two vibration problems containing a small parameter → 0: a) Vibration of an elastic, slightly compressible body, and b) acoustic vibration of a slightly viscous compressible barotropic fluid in a vessel.The asymptotics of eigenvalues for problem a) is studied by using a uniformly convergent expansion of the stiff type. After a re-scaling of the spectral parameter, the problem b) reduces to an analogous problem, and we prove that, as ε → 0, infinitely many eigenvalues converge to 0 (which is an eigenvalue of infinite multiplicity of the corresponding inviscid acoustic problem).
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  • 18
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 382-396 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: This paper is concerned with spline methods in a reproducing kernel Hilbert space consisting of functions defined and harmonic in the outer space of a regular surface (e.g. sphere, ellipsoid, telluroid, geoid, (regularized) earth's surface). Spline methods are used to solve interpolation and smoothing problems with respect to a (fundamental) system of linear functional giving information about earth's gravity field. Best approximations to linear functionals are discussed. The spline of interpolation is characterized as the spline of best approximation in the sense of an appropriate (energy) norm.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 415-424 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The theory of Rayleigh functionals for non-linear eigenvalue problems T(λ) u = 0 is extended to cases where the functional is defined only on a proper subset. The theory applies to problems which do not satisfy an overdamping condition and yields a minimax characterization of eigenvalues. Applications to damped free vibrations of an elastic body are discussed.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 433-449 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We consider an unbounded, elastic non homogeneous material with periodic structure. It is shown that the solution of the equations of motion can be expanded in eigenfunctions of periodic operators. The Bloch expansion is used to prove that when the wave-length is long compared to the period of the structure (related to a small parameter ε), the first term of the exact solution expansion, in powers of ε, is the solution of the equations obtained in homogenization theory. The case of a long memory linear viscoelastic material is then studied.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 497-509 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Data processing is an important tool in airspace surveillance and air traffic control today. In this paper the problem is treated how to reconstruct a flown trajectory from its correlated radar plots subject to a certain knowledge of the aircraft manoeuverability and the radar measurement statistics. A variational approach leads to a generalized smoothing spline method. Simulation results are presented.
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    Mathematical Methods in the Applied Sciences 5 (1983) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 23
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 1-13 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: It is shown that second order bifurcation problems with a positive, autonomous nonlinearity have a smooth branch of positive solutions which tends to infinity. Moreover, this branch satisfies a stability rule saying that the solutions are stable if the branch turns to the right and unstable if it turns to the left.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 84-96 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We consider a one-phase one-dimensional Stefan problem with general data with the aim to investigate some open questions on existence of classical solutions. We show how existence and nonexistence are discriminated by the behavior of the initial datum in the neighborhood of the starting point of the free boundary.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 162-175 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we are concerned with the differential delay equationFor odd and continuous nonlinearities f: R → R. We want to prove existence and multiplicity criteria for so called “slowly oscillating” periodic solutions of (A).The oddness condition is of course a rather restrictive one, but due to results of Nussbaum [9], [10] and Peters [13],[14] and numerical studies of Jürgens, Peitgen and Saupe [7] and Hadeler [6] we know that even for odd nonlinearities f (A) may display a complicated dynamical behaviour. On the other hand the oddness condition allows a classification of symmetry properties of periodic solutions of (A).
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 233-255 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In the first part of this paper we consider generalised solutions of the Poisson equation Δ U = F in open subsets of Rn(n ≥ 3) with Dirichlet or Neumann boundary data. We prove existence and uniqueness theorems, not only for the corresponding interior and exterior problems, but also for domains with boundaries extending to infinity. In the second part we discuss generalised harmonic fields in open subsets of R3 with vanishing Dirichlet or Neumann boundary condition.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 195-215 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: As is well known the real Heisenberg nilpotent group A(R) constitutes the group-theoretic embodiment of the Heisenberg canonical commutation relations (CCR) of classical quantum mechanics. In this connection, quantum mechanics stands for the quantum-mechanical description, at a given instant of time, of a non-relativistic microparticle moving in the one-dimensional configuration space R and having the plane R2 as its (flat) phase space. In fact, the (nilpotent) Lie algebra n of Ã(R) reflects the Weyl equations which are global versions of the Heisenberg CCR. Unfortunately, the subject of Heisenberg nilpotent groups is outside quantum mechanics and all the more outside mathematical physics not as commonly known as it should be considering its wide range of applications in a variety of different fields. The present paper which has two parts aims to develop a central topic of nilpotent harmonic analysis, to wit, the microparticle model, the lattice model which will be realized on the Heisenberg compact nilmanifold, and the complex wave model (or Bargmann-Fock-Segal model) of the linear Schrödinger representation of Ã(R) in order to examine geometrically several applications which are governed by the real Heisenberg nilpotent group Ã(R). These applications are in Part I the classical Whittaker-Shannon sampling theorem which is of basic importance in signal processing, to wit, for the transmission of digital signals as well as analog signals, and in Part II the Subbotin-Schoenberg existence and uniqueness theorem of cardinal spline interpolation. Moreover, Part II indicates briefly some connections of the aforementioned models to the Wigner phase-space quasiprobability density function of quantum statistical mechanics via the Schwartz kernels theory on unimodular Lie groups, an approach to the cross- and autoambiguity functions of radar synthesis, and to the Zak transform of solid state physics. The second part also points out some relations of harmonic analysis of the finite nilpotent group A(Z/NZ) to periodic spline interpolants admitting N equidistant knots on the one-dimensional compact torus group T. These last examples should serve mainly as hints for some further lines of investigations in the field of applications of nilpotent harmonic analysis.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 331-345 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We prove asymptotic estimates for the Green's function of N-irregular eigenvalue problems My = λNγ with splitting boundary conditions.In contrast to the N-regular case the Green's function G(x,ζ,λ) grows exponentially for |λ| → ∞ if x 〉 ζ.These estimates are fundamental for the expansion of functions into a series of eigenfunctions of N-irregular eigenvalue problems. In a subsequent paper it will be shown that this irregular behavior of G(x,ζ,λ) implies that only a very small class of functions can be expanded into a series of eigenfunctions of such problems.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 422-437 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The approximation of the Signorini problem with friction by mixed finite element method is studied. The relation between the continuous case and its finite dimensional discretization is analyzed.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 476-490 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The existence of a local (in time) classical solution of a free boundary problem for a two-layer inviscid incompressible fluid is shown. The method of successive approximations and the novel approach to Lagrangian coordinates of Solonnikov are used.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 131-152 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The determination of sources of acoustic wave motion in several dimensions from remote measurements is of considerable interest in many applications, and the underlying mathematical problem is quite ill-posed. We separate the source determination problem into a control problem for the wave equation and an inverse mixed initial-boundary value problem, and concentrate on the latter, in which the initial data for a solution of the wave equation are to be determined from its trace on a time-like hyperplane. Though the geometry of this problem is simple, it exhibits some of the central analytic difficulties of more complex problems. We prove a uniqueness theorem, give examples of instability, establish regularity properties of the trace, and locate noncompact classes of stable functionals. The existence of these noncompact classes shows that the problem is “partially well-posed”, i.e. that smoothing in all directions is not required to regularize the problem, and distinguishes it from most other ill-posed problems, such as backwards diffusion and analytic continuation.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 216-232 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this part of the paper we deal with computational aspects of the bifurcation problem introduced in Part I, cf. [1]. It follows from Section 3 that the bifurcation behaviour is essentially determined by the expression KP(Ω) - ∧β, where β is some constant which was assumed to be nonzero, while P(Ω) is some 2π-periodic function which was implicitly defined in Section 2. In Section 4 we first derive easily computable expressions for P(Ω) and β from the definitions of Section 2. Secondly we offer a direct, although formal, derivation for these quantities. In Section 5 we briefly show how P(Ω). β can actually be computed by means of a high speed computer and discuss a number of examples. In Section 6 finally we give some asymptotic results for systems depending on an additional parameter.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 292-307 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: We consider certain symmetric hyperbolic systems of nonlinear partial differential equations whose solutions vary on two time scales. The large part of the spatial operator is assumed to have constant coefficients, but a nonlinear term multiplying the time derivatives is allowed. We show that if the initial data are not prepared correctly for the suppression of the fast scale motion, but contain errors of amplitude O(∊), then the perturbation in the solution will also be of amplitude O(∊). Further, if the large part of the spatial operator is nonsingular, we show that the error introduced in the slow scale motion will be of amplitude O(∊2), even though fast scale waves of amplitude O(∊) will be present in the solution.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 356-375 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: In this paper, we represent a new numerical method for solving the steady-state Stokes equations in an unbounded plane domain. The technique consists in coupling the boundary integral and the finite element methods. An artificial smooth boundary is introduced separating an interior inhomogeneous region from an exterior one. The solution in the exterior domain is represented by an integral equation over the artificial boundary. This integral equation is incorporated into a velocitypressure formulation for the interior region, and a finite element method is used to approximate the resulting variational problem. This is studied by means of an abstract framework, well adapted to the model problem, in which convergence results and optimal error estimates are derived. Computer results will be discussed in a forthcoming paper.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 230-242 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The solvability of a boundary value problem for a nonlinar elliptic partial differential equation in a plane, bounded, multiply connected domain is investigated. The solution of the problem is equal to unknown constants on inner components of the boundary. We want to determine these constants so that the solution satisfies the so-called trailing conditions. The results have immediate applications in hydrodynamics.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 259-271 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The nonlinear potential problem Δ φ = -r2m 0, n = m is studied with r ≥ 0, n ε (½, ∞), m ε (-1, ∞) and n m 〉 0.With various additional conditions we have regular and singular solutions which can be studied explicitly by homology transformation. It is proved that if m - n + 1 = 0 the solution with φ(0) = 1, ≠ (0) = 0 is radiusstable. Numerical analysis of a number of cases with m - n + 1 = 0 yields the same conclusion.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 40-67 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: In general the predator-prey system studied will have many equilibrium states with different “patches”, i.e. regions where the sedentary species vanishes. If one equilibrium is given, a Ljapunov functional can be constructed for a set of initial data with patches satisfying a certain compatibility condition. By the methods of Alikakos [1] and Rothe [28] this implies uniform bounds for the diffusing species in a Hölder space and the sedentary species in a Lp-space. Considering pieces of the trajectory for time in some bounded interval and using the weak*-topology for the sedentary species, one defines an ω-limit set which is compact and nonvoid. Using the Ljapunov functional an asymptotic version of the differential equations is derived. It turns out that they admit only constant solutions except for a very special case. Thus convergence to the equilibrium follows.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 308-330 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: Free boundary problems are considered, where the tangential and normal components ut and un of an otherwise unknown plane harmonic vector field are prescribed along the unknown boundary curve as a function of the coordinates x, y and the tangent angle θ. The vector field is required to exist either in the interior region G+ or in the exterior G-. In each case the free boundary is characterized by a nonlinear integral equation. A linearised version of this equation is a one-dimensional singular integral equation. Under rather general hypotheses which are easy to check, the properties of the linear equation are described by Noether's theorems. The regularity of the solution is studied and the effect of the nonlinear terms is estimated. A variant of the Nash-Moser implicit-function theorem can be applied. This yields local existence and uniqueness theorems for the free boundary problem in Hölder-classes H2+μ. The boundary curve depends continuously on the defining data. Finally some examples are given, where the linearised equation can be completely discussed.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 389-421 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: Our purpose is to show in a precise manner the mathematical approach of the problem of the acoustic diffraction by an infinitely thin screen. The classical equations of acoustics are transformed into integral equations. The sound field diffracted by the obstacle is described by a double layer potential, the density of which is equal to the step of the potential across the screen. To avoid the mathematical difficulties, the infinitely thin screen will be considered as the limit of a sequence of obstacles with finite thickness. On such obstacles, the operators can be defined, thanks to the theory of Pseudo-differential operators and Pseudo-Poisson kernels. Then a limiting process is used and gives existence and unicity of the desired solutions in Sobolev spaces.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 491-515 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: For a family {T + Nλ: λ ∊ [a, b]} of semilinear operators T + Nλ in L2(Ω) the solution set {(λ, uλ) ∊ J × D(T): Tuλ + Nλuλ = h} is investigated with respect to turning points. By Ljapunov-Schmidt-reduction and calculation of the derivatives of the bifurcation equation a class of turning points is characterized by properties of these derivatives.
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    Mathematical Methods in the Applied Sciences 4 (1982) 
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 15-18 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: In the paper we prove the existence and uniqueness of solutions of the overdetermined elliptic system \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} {\left( {\rm A} \right)} & {{\rm rot }\upsilon {\rm = }\omega } & {{\rm div }\upsilon {\rm = 0}} & {\upsilon \cdot {\rm }\bar n|_{\partial \Omega } = b} \\ \end{array} $$\end{document} where b, ω are given functions, in a domain Ω C R3 with corners π/n, n = 2, 3, … The proof is divided on two steps, we construct a solution for the Laplace equation in a dihedral angle π/n, using the method of reflection and we get an estimate in the norms of the Sobolev spaces in some neighbourhood of the edge. In the dihedral angle system (A) reduces to the Dirichlet and Neumann problems for the Laplace equation. In the next step we prove the existence of solutions in the Sobolev spaces Wpl(Ω) using the existence of generalized solutions of (A).
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 19-32 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The theory of part I is applied to prove several existence and non-existence results for special cases. If N = 3, a global classical solution of P° exists, if ϕ ≥ 0 has rotational symmetry. If N ≥ 4, global classical solutions of P° do not always exist.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 98-122 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The aim of this work is to give theoretical justification of several types of finite element approximations to the initial-boundary value problems of first order linear hyperbolic equations. Our approximate scheme is obtained by the piecewise linear continuous finite element method for space variable, x, and the Euler type step by step integration method for time variable, t. An artificial viscosity technique, up-stream type methods are considered within the frame work of L2-theory. The convergence and the error estimate of the approximate solutions to the true one are discussed.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 91-97 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The ‘anti-dynamo’ theorems for poloidal magnetic fields with axisymmetry and plane symmetry are generalized to the case of a compressible and time-dependent flow in a fluid with arbitrary conductivity.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 164-193 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: In this paper we study the application of boundary integral equation methods for the solution of the third, or Robin, boundary value problem for the exterior Helmholtz equation. In contrast to earlier work, the boundary value problem is interpreted here in a weak sense which allows data to be specified in L∞ (∂D), ∂D being the boundary of the exterior domain which we assume to be Lyapunov of index 1. For this exterior boundary value problem, we employ Green's theorem to derive a pair of boundary integral equations which have a unique simultaneous solution. We then show that this solution yields a solution of the original exterior boundary value problem.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 194-205 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: We consider the existence of a nontrivial solution of the following equation: \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{l} \begin{array}{*{20}c} {} & {u_{tt} + u_{xxxx} + g(u) = 0} & {(x,t) \in Q = (0,\pi ) \times (0,2\pi )} \\ \end{array} \\ \begin{array}{*{20}c} {(0)} & {u(0,t) = u(\pi,t) = u_{xx} (\pi,t) = 0,t \in (0,2\pi )} & {} \\ \end{array} \\ \begin{array}{*{20}c} {} & {u(x,0) = (x,2\pi ),} & x \\ \end{array} \in (0,\pi ) \\ \end{array} $$\end{document} where g is a nondecreasing function defined on R1, satisfies g(O) = O, and some other additional conditions.Our results and methods are quite similar to those associated with recent work on the nonlinear wave equation [1]-[8]: \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{l} \begin{array}{*{20}c} {u_{tt} - u_{xx} + g(u) = 0} & {(x,t) \in 0} \\ \end{array} \\ \begin{array}{*{20}c} {u(0,t) = u(\pi,t) = 0} & {t\varepsilon (0,2\pi )} \\ \end{array} \\ \begin{array}{*{20}c} {u(x,0) = u(x,2\pi )} & {x\varepsilon (0,\pi )} \\ \end{array} \\ \end{array} $$\end{document} .
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 206-229 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The stability, convergence, and consistency properties of the steady-state multigroup model are investigated for submultiplying slab media. These concepts are defined in a Banach space setting in which the norm of the angular flux is the collision density integrated over phase space. It is shown that the multigroup approximations are stable and are both consistent with, and convergent to, the transport equation under the conditions that the maximum fluctuations in the total cross section and in the expected number of secondary particles, arising from each energy level, tend to zero as the energy mesh becomes finer. A concluding discussion deals with pathologies of the multigroup approximation for situations in which these fluctuations do not tend to zero as the norms of the energy partitions. The results in this paper complement the time-dependent results of Belleni-Morante and Busoni for isotropic slabs and the results of Nelson for steady-state rod media.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 307-316 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: A boundary value problem is considered for an equation of mixed type in a rectangle. An energy method is used to prove uniqueness for appropriate boundary conditions. Similar considerations for the adjoint problem allow one to prove the existence of a generalized solution to the problem. It is also shown that the energy method leads naturally to a finite element method. The method is described for a special case and convergence is shown for the resulting numerical procedure.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 397-414 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: We consider acoustic waves in domains with boundaries, coinciding with two parallel planes outside a sufficiently large sphere. Several results on spectral properties of the Laplace operator in such domains are derived and used to prove uniqueness and existence of a solution of the Dirichlet boundary value problem for the reduced wave equation under additional restrictions. In particular, a class of domains is described for which no eigenvalues are present.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 425-432 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: Lower bounds for the real parts of the points in the spectrum of elliptic equations \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{l} \Delta u + au_x + b{\rm u}_{\rm y} = - \lambda u{\rm in G} \\ {\rm u|}_{\partial {\rm G}} = 0 \\ \end{array} $$\end{document} are derived. These bounds, depending only on the diameter L of the domain G and on the maximum norm M of the coefficients a, b, are optimal. They are always positive and thus the spectrum is bounded away from the imaginary axis. This result is then used to prove an “anti-dynamo theorem” for magnetic fields with plane symmetry in the case of a compressible steady flow surrounded by a perfect conductor.
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    Notes: We consider solutions z of the Cauchy-problem for hyperbolic Euler-Lagrange equations derived from a general Lagrangian f(x, y, z; zx, zy) in two independent variables x, y. z is supposed to be an extremal of the corresponding variational problem. Visualizing z as a surface in R3 we give a geometric interpretation of Lewy's well-known characteristic approximation scheme for the numerical solution of second order hyperbolic equations by approximating z via a polyhedral construction built up from subunits which consist of two characteristic triangles having one side in common but lying on different planes in R3. Utilizing ideas from Cartan-geometry one can (in an appropriate sense) introduce the “mean curvature” of these subunits and it is seen that this curvature vanishes (up to terms of higher order). That is a highly plausible result for the polyhedral approximation of “minimal surfaces”.
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    Notes: For singularly perturbed one-dimensional convection-diffusion equations, finite element approximations are constructed based on a so-called approximate symmetrization of the given unsymmetric problem. Local a-posteriori error estimates are established with respect to an appropriate energy norm where the bounds are proved to be realistic. The local bounds, called error indicators, provide a basis for a self-adaptive mesh refinement. For a model problem numerical results are presented showing that the adaptive method detects and resolves the boundary layer.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 68-83 
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    Notes: A non linear shell model is considered in this paper. An existence theorem is proved under suitable assumptions on the applied forces or on the geometry.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 22-39 
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    Notes: This paper presents finite element methods to approximate inviscid incompressible flow problems.First we emphasize the conservation properties of these problems, and we show that finite element methods appear as a very natural way to find conservative schemes such as Arakawa's scheme. We give convergence theorems and an error analysis of finite element discretization schemes. We turn then to the time differencing problem. We derive stability and convergence results for a second-order semi-implicit scheme and for the leap-frog scheme.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 117-130 
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    Topics: Mathematics
    Notes: We investigate a one-dimensional diffusion process controlled by a nonsmooth nonlinear boundary condition. Existence and estimates of positive solutions of the differential equation are derived. We prove necessary conditions for optimal controls and apply them to two examples.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 97-116 
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    Notes: We study the solution u(x, t) of the Korteweg-de Vries equation ut - 6uux + uxxx = 0 with arbitrary initial conditions u(x, 0) = u0(x), u0(x) decaying sufficiently rapidly as |ξ|→∞. Using the method of the inverse scattering transformation we analyse the Gel'fand-Levitan equation in all coordinate systems moving to the right and give a complete and rigorous description of the emergence of solitons.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 176-185 
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    Topics: Mathematics
    Notes: The nuclear magnetic resonance (NMR) zeugmatography, a new technology in diagnostic medicine, leads to the problem of inverting the Radon transform in three dimensions. In contrast to even dimensions in odd dimensions the inversion formula is local. In three dimensions it consists of a backprojection operator, which brings no problems for the implementation, and taking the second derivative of the data. This is usually approximated by the central difference quotient. Here the effect of this approximate inversion operator is studied, error estimates for this ill-posed problem are given and a stepsize is computed which minimizes the sum of discretization and data error.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 153-161 
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    Topics: Mathematics
    Notes: In this paper the question of determining the dimension of the space of harmonic Dirichlet and Neumann differential forms on a Riemannian manifold with non-smooth boundary is answered for a wide class of boundaries. The admissible boundaries can be characterized using a generalized “global segment property”. The well-known relation between the Betti numbers and the dimension of these spaces is established in this more general case, too. Bounded and non-bounded manifolds are treated (“exterior and interior domains”).
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    Notes: A plane wave is normally incident upon an infinite stack of equally spaced parallel plates which are semi-infinite and not staggered. The plates satisfy the so-called “Rawlins” boundary conditions. This problem is formulated as a pair of simultaneous integral equations of the Wiener-Hopf type and solved by a method proposed by A. E. Heins in 1950.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 276-291 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: Samples of biological tissue are modelled as inhomogeneous fluids with density ϱ(X) and sound speed c(x) at point x. The samples are contained in the sphere |x| ≤ δ and it is assumed that ϱ(x) ≡ ϱ0 = 1 and c(x) ≡ c0 = 1 for |x| ≥ δ, and |γn(x)| ≪ 1 and |∇γϱ(x)| ≫ 1 where γϱ(x) = ϱ(x) - 1 and γn(x) = c-2(x) - 1. The samples are insonified by plane pulses s(x · θ0 - t) where x = |θ0| = 1 and the scattered pulse is shown to have the form |x|-1 es(|x| - t, θ, θ0) in the far field, where x = |x| θ. The response es(τ, θ, θ0) is measurable. The goal of the work is to construct the sample parameters γn and γϱ from es(τ, θ, θ0) for suitable choiches of s, θ and θ0.In the limiting case of constant density: γϱ(x)ϱ 0 it is shown thatWhere δ represents the Dirac δ and S2 is the unit sphere |θ| = 1. Analogous formulas, based on two sets of measurements, are derived for the case of variable c(x) and ϱ(x).
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 346-355 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The equation of mixed typeWith k(x3) = sign x3|x3|m, m 〉 0, d∊C1(Ḡ), x = (x1, x2, x3), is considered in the threedimensional region G which is bounded by the surfaces: a piecewise smooth surface Γ0 lying in the half-space x3 〉 0 which intersects the plane x3 = 0 in the unit circle, and for x3 〈 0 by the characteristic surfacesWe prove existence of a generalized solution for the characteristic boundary value problem: Lu = fin G, uΓ0∪Γ1 = 0. The result is obtained by using a variant of the energy-integral method.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 376-388 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: This paper is concerned with bifurcation from infinity for nonlinear elliptic equations, which are not necessarily linearizable at infinity. The methods employed are global perturbation techniques by means of which one obtains access to continua of positive solutions bifurcating from infinity via continua bifurcating from trivial solutions.
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 439-475 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The vorticity problem (V0) is shown to have (at least) locally in time a unique classical solution. For numerical purposes global solvability is desired. So by suitable operations we proceed to a family of modified vorticity problems (V∊), ∊ 〉 0, possessing a unique classical solution globally in time.For (V∊) a constructive approximation method is introduced. This procedure yields a sequence (ωn∊) of approximate vorticity fields, converging to the global solution of (V∊) and to the local solution of (V0).
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 516-529 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: By taking Fourier series in the space variable, and truncating, we construct a Galerkin scheme for approximate solutions to the one dimensional Vlasov-Poisson equation. Existence is proved for the approximate solutions and they are shown to converge to an exact solution in a weak sense.
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  • 66
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    Mathematical Methods in the Applied Sciences 5 (1983), S. 544-574 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Quasicyclic or quasiignorable coordinates occur in mechanical systems with equations of motion of the Lagrangian type and can be interpreted as a generalisation of the well known cyclic or ignorable coordinates. In this paper parts of the theory of cyclic coordinates are extended to quasicyclic coordinates. Especially we present sufficient conditions for the existence of the reduced system and generalize the Routh-Salvadori theorem about the stability of stationary motions.
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  • 67
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: A study and the solution of an extension of the classical Sommerfeld half-plane problem which leads to a pair of integral equations of the Wiener-Hopf type is given. The method of solution is function theoretic in character and employs a combination of the ideas of Wiener and Hopf and Carleman.
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    Mathematical Methods in the Applied Sciences 4 (1982), S. 131-142 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We study the problem \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} { - \Delta u = \lambda H({\rm u - 1)}} & {{\rm in }\Omega } \\ {u = g} & {{\rm in }\partial \Omega } \\ \end{array} $$\end{document}(H is the Heaviside unit step function) in spherical domains Ω of arbitrary dimension. When g = 0, there are two branches of radial solutions; for small nonzero g there are solutions near the corresponding radial solution. Moreover, the set where μ = 1 is in all cases an analytic hypersurface.
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  • 69
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    Cell Biochemistry and Function 1 (1983), S. 131-140 
    ISSN: 0263-6484
    Keywords: Biochemistry ; polyamines ; putrescine ; spermidine ; spermine ; ornithine decarboxylase ; biosynthesis ; cell proliferation ; oxidized polyamines ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The naturally-occurring polyamines exist in the free form, as N-acetyl derivatives and bound to protein. Their biosynthesis is subject to sensitive control, particularly of ornithine decarboxylase. This enzyme may be multifunctional and a key regulatory protein. Studies, principally with selective inhibitors, have elucidated the roles of polyamines in cell proliferation. Oxidized polyamines, in contrast, can be potent mitotic inhibitors. These effects are reviewed in terms of their chemistry and biochemistry. Their principal distinctions are that they can be made or degraded intracellularly, they can associate electrostatically with macromolecules by means of their spaced cationic groups, and these can be readily converted to covalent bonds.
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  • 70
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Closed-shell SCF calculations on the ground states and direct SCF calculations on the ionized doublet states were carried out for a series of ten-electron hydrides. The correlation of ionization potentials with the degree of protonation and the nuclear charge has been studied for hole states derived from excitation out of both the core and valence molecular orbitals. Calculated proton affinities of the ground states and hole states derived from a given symmetry orbital show a similar trend to that of the ionization potentials.
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  • 71
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    Journal of Computational Chemistry 3 (1982), S. 40-46 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Several deficiencies and potential sources of error in the torsion angle driving method, the approach employed most frequently for the simulation of conformational interconversions, have been studied. A general explanation of the observed effects is given in terms of the energy surface and of the effects brought about by “side valleys.” Several examples of molecular mechanics calculations of conformational interconversions, among them the cyclohexane ring inversion, illustrate the problems.
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    Journal of Computational Chemistry 3 (1982), S. 62-68 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NH2], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order saddle points have been determined by complete geometry optimization utilizing analytic energy gradient techniques. Protonation at the amidine =NH is preferred over the -NH2 site by 37.1 kcal/mol. Neutral amidine has rotational barriers of 9.6 and 11.7 kcal/mol for the HN=CN cis and trans isomers, respectively, while all the stable HC(NH2)2+ and HC(NH)2- species possess torsional barriers larger than 23 kcal/mol. There is, however, essentially free C - N single-bond rotation in HC(=NH)NH3+, the calculated barriers being 0.7 and 1.8 kcal/mol for the cis and trans HN=CN isomers, respectively.
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    Journal of Computational Chemistry 3 (1982), S. 112-116 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio molecular orbital calculations are reported for the H2SSH· and H2SCl· radicals and for the H2SClH+· radical cation. The two neutral species are found to be very weakly bound van der Waals' complexes, whereas the H2SClH+· radical cation is bound by 11.9 kcal mol-1 at MP2/4-31G. The importance of charge in σ* radicals is discussed.
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    Journal of Computational Chemistry 3 (1982), S. 117-124 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A blend of Haselgrove's method and the biased selection method for evaluating multidimensional integrals was tested. The results were mixed. The error estimate varied from being proportional to 1/N when N was less than ca. 60,000 to being proportional to 1/√N when N was greater than 60,000. Also, for N greater than 60,000, the error estimate was one-half the error estimate given by biased selection alone. These numbers should be compared with the 10,000 points used to find an optimum set of Haselgrove's parameters. It is reasonable to expect that if 100,000 points were used in the optimization of Haselgrove's parameters that the above results would be found with 60,000 replaced by 600,000.
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    Journal of Computational Chemistry 3 (1982), S. 130-134 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The axial Gaussian lobe orbital (AGLO) representations of 3d and 4f orbitals proposed by LeRouzo and Silvi have been angularly optimized to ensure spherical symmetry of filled 3d and 4f shells. The functions have been tested on the hydrogen atom in the presence of high quality s and p basis sets and found to provide excellent minimal Gaussian representations of polarization functions. Exact orbital degeneracy is not obtained within each shell, however. Tabulated values are given to allow arbitrary scaling of the 3d and 4f lobe mimic orbitals.
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    Journal of Computational Chemistry 3 (1982), S. 154-164 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree-Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an augmented basis set calculation. Thus an improvement factor Qav can be determined by analyzing the corresponding results of small molecules where reasonable estimates of HF limit energies can be taken from the literature. For a combination of Pople's STO-3G and 6-31G* basis sets Qav turns out to be 0.955.
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  • 77
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    Journal of Computational Chemistry 3 (1982), S. 208-213 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Heats of formation calculated by MINDO/3 are reported for 42 carbocations for which experimental heats of formation have been published. Errors associated with these calculations can be large, with an overall range of ±13 kcal/mol. Correction of systematic errors in the MINDO/3 calculations by means of hydrocarbon models and isodesmic relationships results in a reduction in the range of errors to ±8 kcal/mol. Comparison with experimental heats of reaction of hydride transfer equilibria minimizes experimental errors and gives an average absolute error of 2 kcal/mol with a range of ±3 kcal/mol.
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    Journal of Computational Chemistry 3 (1982), S. 227-228 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Most quantum chemists regard semiempirical methods as ephemeral and computationally cost efficient. For this reason, an article dealing with computational efficiency of semiempirical methods is probably very unfashionable. However, experience at a big computer installation, shared by ab-initio and semiempirical quantum chemists shows that the second group actually consumes more computer time than the first. Obviously, the greater size of the molecules in semiempirical calculations outweighs the inherent efficiency of these methods. The present article describes a simple method for accelerating SCF-type semiempirical methods.
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    Journal of Computational Chemistry 3 (1982), S. 260-264 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The steps in a nonconventional algorithm for self-consistent field calculations are outlined, and calculations on cumulenes are given to demonstrate the convergence properties of the method. The approach is essentially open ended and is likely to be cost effective on computer systems with minimal core.
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    Journal of Computational Chemistry 3 (1982), S. 273-273 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Topics: Chemistry and Pharmacology , Computer Science
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  • 81
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    Journal of Computational Chemistry 4 (1983), S. 181-186 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian basis sets, consisting of 15 s-type, 11 p-type, and 6 d-type functions, for the fourth-row main group elements, In-Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I2 and TeO2.
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    Journal of Computational Chemistry 3 (1982), S. 445-450 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A comparison is made of MNDO and MINDO/3 calculations for saturated silicon-containing molecules, and with experimental values, for heats of formation, molecular geometries, charge distributions, and ionization potentials. Except for bond angles, it is found that with the published parameter values the MINDO/3 program gives more reliable results than MNDO. For unsaturated molecules, a comparison of bond lengths and stabilities of Si multiple bonds as given by the two programs and ab initio methods is made, and large discrepancies between predicted structures are pointed out. Some reasons for the dicrepancies are discussed.
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    Journal of Computational Chemistry 3 (1982), S. 468-470 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The dication C2H22+ has been investigated by ab initio molecular orbital theory. It is found to have a linear (D∞h), structure with a triplet (3σ-g) ground state. Deprotonation to C2H+ is exothermic by 9.8 kcal/mol, but this process is hindered by a large barrier of 65 kcal/mol.
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    Journal of Computational Chemistry 3 (1982), S. 477-485 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Neutral, protonated, and deprotonated formamide isomers were studied at the 3-21G SCF level with complete geometry optimization. Ten stable structures, ten first-order saddle points, and three second-order saddle points (conformational maxima) are reported. [Total energies are reported in hartrees (1 hartree = 627.51 kcal/mol = 2625.5 kJ/mol) and energy differences are reported in kJ/mol (1 kJ/mol = 0.239 kcal/mol).] Rotational barriers and proton affinities are discussed and compared to isoelectronic amidine species.
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    Journal of Computational Chemistry 3 (1982), S. 495-506 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structures of the methyl and silyl amines and phosphines and their ions have been calculated using ab-initio SCF theory and the 3-21G basis set. The computed structures give excellent agreement with the available experiment data without the inclusion of d functions, with the exception of (SiH3)2N- and the isoelectronic molecules (SiH3)2O and (SiH3)2C2- where d functions are essential. The observed trends in computed basicities and acidities are reproduced by the calculations.
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    Journal of Computational Chemistry 3 (1982), S. 548-551 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The conversion of the cyclobutene cation radical to the 1,3-butadiene cation radical has been studied using MINDO/3 and ab initio SCF MO methods. Not only smooth electrocyclic but also stepwise, non-electrocyclic routes were considered. Both calculational methods agree that the preferred reaction path is a novel nonelectrocyclic one proceeding through an intermediate “cyclopropylcarbinyl cation radical.” The quantitative agreement in the activation parameters calculated by the two methods is excellent. The proposed intermediate also provides an attractive explanation for the mass spectrometric fragmentation patterns of the cyclobutene and butadiene cation radicals.
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    Journal of Computational Chemistry 4 (1983), S. 283-293 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Energetics and geometries for the hydrated gaseous halide anions have been computed from a simple model in which the molecular dipole of water was composed of two parts, one due to a lone pair on oxygen (60%) and the rest to formal charges on the nuclei. The calculations were made for both the symmetric and nonsymmetric structures. A variety of structures were used to compute potential energies and distances with up to six water molecules. The total energy consisted of a sum of electrostatic, polarization, dispersion, and repulsion terms. Various sets of repulsive potential parameters, ranging from those determined from molecular beam experiments to those determined using experimental ion-water distances or energies, have been employed to compute repulsive interaction energies. It was found that the range parameters play a significant role in deciding the magnitudes of the distances and energies, as the latter are most sensitive to them. It was also shown that with a simple correlation scheme the consistency of the experimental energies and distances can be tested separately without using repulsive potential parameters from other sources. It also suggests that a range of parameters can be used to compute repulsion energies. Despite the fact that the model is greatly simplified, the agreement of both the predicted ion-oxygen distances and energies with both experiment and other calculations is excellent. A detailed analysis of our calculation suggests that the negative ion clusters with one to three water molecules contain symmetric orientation of water molecules, while those with more than three may contain asymmetric orientations of water molecules or a mixture of both. From the log-log plots of hydration energies versus (R + radius of water molecule), we have proposed empirical expressions of the type ΔEn-1,n = 10·0x (R + 1.38)-y with both Pauling's and Ladd's radii for univalent ions with which stepwise hydration energies of the latter can be predicted if we know thier radii. The values predicted for the alkali cations are in excellent agreement with the experimental and theoretical values, indicating the consistency of the simple model.
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    Journal of Computational Chemistry 4 (1983), S. 345-349 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The tautomerism of the uracil-4-hydroxyuracil system is examined with the 3-21G basis set and full geometry optimization using gradient techniques. Single-point calculations at the 6-31G level were also done and the results compared with the 2-pyridone-2-hydroxypyridine system. The best ΔE(taut) obtained in this work is 74.1 kJ/mol.
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    Journal of Computational Chemistry 4 (1983) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Journal of Computational Chemistry 4 (1983), S. 1-8 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MH2N2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of the silicon compounds, the molecules are predicted to be unstable with respect to decomposition to SiH2 and N2. The inclusion of electron correlation at the MP3 level does not alter the order of the relative stabilities, although the importance of the correlation contribution varies substantially between the different isomers.
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    Journal of Computational Chemistry 4 (1983), S. 23-32 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer-oriented algorithm is developed for enumerating and generating all rigorously planar benzenoid hydrocarbons. An additional algorithm is also developed for identification and enumeration of carcinogenic bay regions. The results are reported for undisrupted benzenoid structures up to ten fused rings. The reported numbers of isomeric benzenoids do not agree with the results in the literature, because other authors included in their considerations some polyhexes which are not strictly planar structures (e.g., helicenes) or which represent rings of hexagons (e.g., circulenes). The reported results for enumeration of bay regions fully agree with those of Balasubramanian et al.
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    Journal of Computational Chemistry 4 (1983), S. 58-67 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A low-cost microcomputer and package of assembly language routines has been developed to emulate the structure and performance of a large analog computer. The advantages of the analog computer, as implemented in this scheme, include (1) a significant reduction in the programming effort involved in modeling complex dynamic systems and (2) the control of the simulation and model parameters in a completely interactive and flexible manner. The symbolic nomenclature and schematic representations involving devices, such as integrators, comparators, multipliers, and function generators, offers a powerful alternative to the more conventional numerical methods, that is, to provide very simply the solutions to large systems of differential equations. This approach invariably leads the user to a more thorough understanding of the dynamic character of the system. The technique is illustrated using a chemical kinetics example involving the simulation of laser-induced fluorescence. The results of this work have provided an assessment of a systematic error that occurs when using induced resonance fluorescence to measure OH concentrations in the troposphere of the earth.
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    Journal of Computational Chemistry 4 (1983), S. 104-109 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabil ties of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconversion. This barrier is expected to be significantly lower in solution as a result of solvent-solute interactions.
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    Journal of Computational Chemistry 4 (1983), S. 114-122 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial chlorine, but gives satisfactory results if the field is modified to allow for interaction between electronegative substituents and the π electrons.
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    Journal of Computational Chemistry 4 (1983), S. 124-124 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
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  • 96
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 127-135 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A relativistic effective core potential (REP) has been generated for the uranium atom and used in self-consistent-field calculations of the A states of UH, UF, and their ions. Energy curves were calculated at the base configuration level which ensures the dissociating atoms are described by Hartree-Fock wavefunctions. The electronic bonding of these molecules is found to be similar to that of comparable alkaline-earth hydrides and fluorides. The uranium 6p, 6d, and 5f orbitals retain their atomic character but the orbitals extend into the bonding region and are distorted by overlap repulsion and electrostatic effects. Nonetheless, the atomic energetic coupling determines that low energy states will have the maximum spin multiplicity and maximum orbital angular momentum projection consonant with the charge-transfer bonding.
    Additional Material: 4 Ill.
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  • 97
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 154-157 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials (Rys polynomials), \documentclass{article}\pagestyle{empty}\begin{document} $$ (\eta \eta \parallel \eta \eta) = 2(\rho/\pi)^{1/2} \sum\limits_{\alpha = 1, N} I_x(u_{\alpha})I_{y}(u_{\alpha}) I_z(u_{\alpha})W_{\alpha} $$ \end{document} a computational procedure is outlined for efficient evaluation of the two-dimensional integrals Ix, Iy, and Iz. Compact recurrence formulas for the integrals make the method particularly fitted to handle high-angular-momentum basis functions. The technique has been implemented in the HONDO molecular orbital program.
    Additional Material: 2 Tab.
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  • 98
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 175-180 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: CNDO/Force and compliance constant methods were applied to define general quadratic potential functions for F2CO and HCOF. A satisfactory set of compliants was obtained by suitably scaling down the stretching and stretch-stretch elements of the initial force constant matrix, evaluated by the CNDO/force approach, followed by fitting the compliants to available experimental data.
    Additional Material: 1 Ill.
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  • 99
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 218-225 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The problem of the determination of the vibration-rotation eigenvalue in diatomic molecules is considered. An eigenvalue equation totally independent from the eigenfunction is written for any potential, analytical or numerical. This equation uses uniquely the vibration-rotation canonical functions; its resolution is reduced to that of a simple and classical numerical problem. Examples of numerical applications for analytical (Morse) and numerical potentials are presented. It is shown that the vibrational eigenvalues deduced from the eigenvalue equation are within 10-6 cm-1 of the exact values. Comparison with conventional methods are presented and discussed.
    Additional Material: 7 Tab.
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  • 100
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wavefunctions, and energy second derivatives for Hartree-Fock (HF) wavefunctions. One possible computational strategy is to construct Fock-like matrices for each nuclear coordinate in which the one- and two-electron integrals of the usual Fock matrix are replaced by the integral first derivatives. “Skeleton” matrices are constructed from the unique blocks of electron-repulsion integral derivatives. The correct matrices are generated by applying a symmetrization operator. The analysis is valid for many wavefunctions, including closed- or open-shell spin-restricted and spin-unrestricted HF wavefunctions. To illustrate the method, we compare the computer time required for setting up the coupled perturbed HF equations for eclipsed ethane using D3h symmetry point group and various subgroups of D3h. Computational times are roughly inversely proportional to the order of the point group.
    Additional Material: 1 Tab.
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