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  • Analytical Chemistry and Spectroscopy  (15)
  • Fish eggs  (7)
  • Atomic, Molecular and Optical Physics  (6)
  • Fish larvae  (5)
  • 2005-2009  (8)
  • 1990-1994  (18)
  • 1975-1979  (3)
  • 1935-1939
  • 1
    Electronic Resource
    Electronic Resource
    Lattice dynamics with second-neighbor interactions. III. Green's matrix (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 189-211 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The theory of pth-order singular differential equations is adaptable to the study of the system of recurrence relations occurring in the problem of a one-dimensional chain with pth-neighbor interactions. By using Green's formula, a mapping is defined between the space Vn of eigenvectors to the dynamical matrix and the symplectic space V2p of boundary conditions for the recurrence equations. The properties of the resolvent are obtained from an analysis of the solutions of a system of inhomogeneous equations and Green's matrix is constructed for the case of standard Sturm-Liouvilletype boundary conditions. The Weyl surface is discussed and its properties used for the construction of square summable sequences which in turn can be employed in expansion formulas. The generalization of Weyl's m-function in the second-order case (p = 1) becomes for p ≥ 2 a p × p matrix M(λ), where λ is a complex parameter. The imaginary part Im {M(λ)} is related to the spectral properties and serves as basis for the discussion of different concepts of spectral density for the normal modes of lattice dynamical problems. An important practical result is the equation M = -Ψa-1Φa valid in the limit point case, generalizing the corresponding second-order formula.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110202
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  • 2
    Electronic Resource
    Electronic Resource
    Using group (or Loge) functions to explore the transferability of chemical bonds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 415-425 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The transferability of bonds in a set of small molecules has been explored. The molecular wave-functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 3
    Electronic Resource
    Electronic Resource
    Lattice dynamics with second neighbor interactions. II. Green's formula (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 191-216 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A satisfactory definition of spectral density for the normal modes of lattice dynamics problems requires the study of singular recurrence relations which is carried out in detail for one-dimensional chains with pth neighbor interactions. The relationship of transfer matrices to the dynamical matrix is explored in order to obtain Green's formula. By using Green's formula, a mapping is defined between Vn, whose basis is formed from the normal modes of vibration of an n-particle chain, and V2p, which is the space of boundary conditions for the recurrsion equations. Most of the properties of this mapping may be deduced from a symplectic bilinear form in V2p which is associated with the Hermitean inner product in Vn. This symplectic form defines a geometry which is invariant under the recursion relation, as well as canonical initial and boundary conditions, and a maximal isotropic subspace which may be used to determine square summability of the normal modes and the spectral density in the limit as the number of particles becomes infinite.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100202
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  • 4
    Electronic Resource
    Electronic Resource
    Ladder operators for central potential wave functions from the algebraic representation of orthogonal polynomials (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 155-164 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general algebraic procedure that yields to raising and lowering operators for the solutions of second-order differential equations is presented. The method is illustrated by applying it to the differential equations of Hermite and Laguerre polynomials. Taking advantage of the algebraic representation of these polynomials, the ladder operators for harmonic oscillator and hydrogen atom wavefunctions are straightforwardly deduced without resorting to specialized factorizations. The proposed algebraic approach can be extended to the determination of new sets of ladder operators that could be used in the calculation of matrix elements in specific applications.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400818
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  • 5
    Electronic Resource
    Electronic Resource
    Investigating the possibility of simultaneously finding an electron-hole and an electron-pair in a molecule: Delocalization, competition of ionic vs. covalent character, and related effects in push-pull ethylenes (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 337-362 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This work examines the possibility of finding an electron-hole and an electron-pair simultaneously in a π-system substituted by an electron-donating (NH2) and/or electron-withdrawing (NO2) group. The contributions of various ionic [(+), ( ↑ ↓ )] structures are calculated from ab initio SCF-CI wave functions, using a recently developed general multielectron population analysis. The molecules studied are two monosubstituted ethylenes, aminoethylene and nitroethylene, and a disubstituted ethylene, the 2-nitroethenamine (push-pull ethylene) in its two configurational forms. The influence of the NH2 and/or NO2 group in delocalization and ionic (vs. covalent) character of the C=C double bond are investigated, along with examining the experimental chemist formalism of electron-pair “displacements” in several resonance structures. Analysis of mutual dependence of an electron-hole and an electron-pair, at short and long distances, leads to the conclusion that a push-pull π-system can stimulate the simultaneous existence of an electronhole and an electron-pair even for nonvicinal positions. The relationship between the electronpair distributions and contributions of the corresponding structures are also examined; the effects of electronic correlation are analyzed as well. © 1992 John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440304
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  • 6
    Electronic Resource
    Electronic Resource
    Dependence between fusion temperatures and chemical components of a certain type of coal using classical, non-parametric and bootstrap techniques (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 429-439 
    Details
    ISSN: 0886-9383
    Keywords: Principal components ; Multiple and stepwise regression ; Non-parametric density and regression estimation ; Bootstrap inference ; Canonical correlation ; PLS regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A statistical study of the dependence between various critical fusion temperatures of a certain kind of coal and its chemical components is carried out. As well as using classical dependence techniques (multiple, stepwise and PLS regression, principal components, canonical correlation, etc.) together with the corresponding inference on the parameters of interest, non-parametric regression and bootstrap inference are also performed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180040606
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  • 7
    Electronic Resource
    Electronic Resource
    Tensorial resolution: A direct trilinear decomposition (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 29-45 
    Details
    ISSN: 0886-9383
    Keywords: Tensor ; Superdiagonalization ; GRAM ; Three-way ; Multilinear ; Trilinear ; PARAFAC ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modern instrumentation in chemistry routinely generates two-dimensional (second-order) arrays of data. Considering that most analyses need to compare several samples, the analyst ends up with a three-dimensional (third-order) array which is difficult to visualize or interpret with the conventional statistical tools.Some of these data arrays follow the so-called trilinear model, \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm R}_{ijk} = \sum\limits_{r = 1}^N {{\rm X}_{ir} {\rm Y}_{jr} {\rm Z}_{kr} + {\rm Error}_{ijk} } $$\end{document} These trilinear arrays of data are known to have unique factor analysis decompositions which correspond to the true physical factors that form the data, i.e. given the array ∝, a unique solution can be found in many cases for each order X, Y and Z. This is in contrast to the well-known second-order bilinear data factor analysis, where the abstract solutions obtained are not unique and at best cannot be easily compared with the underlying physical factors owing to a rotational ambiguity.Trilinear decompositions have had the disadvantage, however, that a non-linear optimization with many parameters is necessary to reach a least-squares solution. This paper will introduce a method for reducing the problem to a rectangular generalized eigenvalue-eigenvector equation where the eigenvectors are the contravariant form (pseudo-inverse) of the actual factors. It is shown that the method works well when the factors are linearly independent in at least two orders (e.g. Xir and Yjr are full rank matrices).Finally, it is shown how trilinear decompositions relate to multicomponent calibration, curve resolution and chemical analysis.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180040105
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  • 8
    Electronic Resource
    Electronic Resource
    Experimental design optimization of the separation of the aromatic compounds in petroleum cuts by supercritical fluid chromatography (1993)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 16 (1993), S. 169-174 
    Details
    ISSN: 0935-6304
    Keywords: Experimental design optimization ; Supercritical fluid chromatography ; Aromatic content ; Petroleum cuts ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A experimental design optimization method is demonstrated for evaluation of the resolution of the performance mixture used in the proposed ASTM test to determine the aromatic content of aviation fuels. The method uses a Doehlert experimental matrix test to optimize the resolution and analysis time by varying the pressure and temperature of the supercritical carbon dioxide mobile phase. The separation between saturated and aromatic compounds was optimized using only seven experiments. With this procedure, the analysis time required for determination of the total aromatic content of more complex samples can be reduced to less than 10 min.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240160308
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  • 9
    Electronic Resource
    Electronic Resource
    The effect of the trifluoropropyl group in polysiloxane stationary phases used for capillary gas chromatography (1993)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 16 (1993), S. 721-724 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Selectivity of stationary phases ; Poly(methyltrifluoropropyl siloxane) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Four poly(methyl 3,3,3-trifluoropropyl siloxanes) with trifluoro-propyl group content (group substitution) between 8 and 35 percent have been synthesized and characterized as stationary phases for gas chromatography in borosilicate glass capillary columns. Results are compared with those from two commercial stationary phases-a polydimethylsiloxane and a poly(methyl 3,3,3-trifluoropropyl siloxane) with a fifty percent trifluoropropyl group content (group substitution).Retention index values, McReynolds constants, polarity (as defined by McReynolds) and retention polarity (as defined by Takács) increase regularly with the trifluoropropyl group content of the stationary phase. The temperature coefficient of the retention indices of the McReynolds probes, and that of the polarities, have been determined at temperatures between 60 and 180 °C. Specific retention volumes do not follow the linear dependence on trifluoropropyl group content observed for retention indices or polarities. Substances with electron-donor groups show maximum retention for a trifluoropropyl group content of ca 30%, whereas the retention of hydrocarbons, halogenated compounds, and alcohols decreases as the degree of trifluoropropyl group substitution increases from 0 to 50%. It is felt that a polysiloxane with a trifluoropropyl group content of ca 30 to 35% would be the best choice for the separation of ketones, nitro compounds or amines.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240161210
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  • 10
    Electronic Resource
    Electronic Resource
    Thermospray mass spectrometry of phosphorothionate pesticides and their oxygen analogues (1991)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 20 (1991), S. 3-10 
    Details
    ISSN: 1052-9306
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Positive and negative ion modes thermospray mass spectrometry were used for the characterization of the phosphorothionate pesticides parathion-ethyl, fenchlorphos, bromophos-ethyl and fenitrothion and their oxygen analogues. A convenient and easy procedure using dimethyldioxirane has been developed for the preparation of the triester phosphates from the corresponding phosphorothionates. The spectra reported from paraoxon-ethyl and fenitrooxon are compared with those of standards available. For the first time, the characterization of the oxygen analogues of fenchlorphos and bromofos-ethyl by any mass spectrometric technique is reported.By employing the positive ion mode, the base peak was [M + NH4]+ for all the studied pesticides with a second abundant ion corresponding to [M + H]+ whereas in the negative ion mode typical negative chemical ionization mechanisms involving electron capture, dissociative electron capture and anion attachment have been observed. The corresponding specific fragments were: [M - R]-, R being a methyl or ethyl; [FG]-, FG being the functional group fragment which contains the phosphorus moiety; M-, [M - Cl]-, phenolate and thiophenolate anions and adducts with the ionizing additive. Special emphasis is given to the changes in the spectra of the phosphorothionate pesticides as compared to their oxygen analogues. With the positive ion mode, sensitivity was about one and a half orders of magnitude better for the oxygen analogues than for the parent pesticides, whereas in the negative ion mode identical sensitivities were observed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200200104
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