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  • Atomic, Molecular and Optical Physics  (6)
  • Querschnittsregression  (2)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 595-610 
    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: Electronic structure investigations on a broad range of gold compounds, including naked and ligated gold clusters, are reviewed. The calculations have been carried out with a recently introduced relativistic variant of the linear combination of Gaussian-type orbitals density-functional (LCGTO-DF) method which affords all-electron investigations for very large systems. The accuracy of the method will be evaluated for the gold dimer. Then the electronic structure of the naked cluster Au55 is studied, both in Ih and Oh symmetry. Nonrelativistic and relativistic results obtained by the present method are compared to those of the much simpler jellium model. Since triphenylphosphine is among the most common ligands in gold chemistry a series of mononuclear gold phosphine compounds MeAuPR3 with increasingly complex ligands PR3 (R = H, CH3, C5H6) is discussed. The calculations reveal the success and the limitations of simpler phosphines often employed as model ligands in theoretical studies. Some aspects of the phosphine gold interaction in these simpler compounds carry over to the main group element centered gold clusters. Thereby one arrives at a rationalization of the particularly high stability of the carbon-centered octahedral cluster cation [(R3PAu)6C]2+ as compared to the neighboring isoelectronic boron and nitrogen-centered clusters. © 1994 John Wiley & Sons, Inc.
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    OR spectrum 20 (1998), S. 123-134 
    ISSN: 1436-6304
    Keywords: Schlüsselwörter: Arbitrage Pricing Theory ; Faktorenmodelle ; Portfolio Management ; Querschnittsregression ; Key words: Arbitrage Pricing Theory ; factor models ; portfolio management ; cross-sectional regression
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Economics
    Description / Table of Contents: Abstract. In the last ten years multiple factor models were widely used both in the academic and the real world as the leading paradigm describing the behavior of stock returns. Unfortunately, so far academic research has not succeeded in theoretically deriving which factors influence stock returns. An important class of APT models are the fundamental factor models. They rely on the empirical finding that company attributes such as market capitalization, book to market ratio, dividend yield, etc. are posited to have an impact on average stock returns. As a result of a multiple cross-sectional regression one determines which variables have discriminatory power, i.e. have significant factor returns. Another important class of APT models are the macroeconomic factor models. These models assume that the addition of macroeconomic variables leads to an improvement in the explanation of the cross-section of expected returns. A security's sensitivities to the factors are called the factor betas of the security. The macroeconomic factor models estimate a firm's factor betas by time-series regression. In the present paper it is shown that empirical tests of multiple factor models based on the cross-section of sample mean returns may be misleading. In general, the empirical studies are based on a pricing relation that contains idiosyncratic risk. Then, the correct econometric specification results in a cross-sectional regression model that can no longer be estimated because there are asset specific intercepts. Estimating a traditional cross-sectional relationship between sample mean returns and factor betas (including a single intercept) renders the least squares estimates of the regression coefficients biased. As a consequence conclusions about the significance of the included risk factors are wrong. Therefore, some of the “anomalies” found in empirical studies may be due to this bias. Moreover, it is shown that even in the case of an exact pricing relation the underlying factors of the return generating process must be known. However, this contradicts the attempt to identify the risk factors empirically using a cross-sectional regression model.
    Notes: Zusammenfassung. In jüngerer Zeit werden in zunehmendem Maße Ansätze der Arbitrage Pricing Theory im praktischen Portfoliomanagement eingesetzt. Eine wichtige Klasse stellen die „fundamentalen Faktoren-Mo-delle“ dar, bei denen unternehmensspezifische Variablen, wie z.B. Kurs/Gewinn-Verhältnis, Quotient aus Buch- und Marktwert, Dividendenrendite, Unternehmensgröße, historische Betas, als bewertungsrelevante Risikofakto-ren vorab spezifiziert und in einem statistischen Querschnittsregressionsmodell empirisch auf Signifikanz geprüft werden. Eine andere Klasse von APT-Ansätzen spezifiziert die Faktoren durch makroökonomische Variablen, z.B. Inflationsrate, Zins oder Ölpreis. In einem ersten Schritt werden anhand von Zeitreihenregressionen die Sensitivitäten (Faktor-Betas) bezüglich der makroökonomischen Faktoren geschätzt, im zweiten Schritt wird die Querschnittsbeziehung zwischen Renditen und Sensitivitäten analysiert. Die zu den statistisch signifikanten Sensitivitäten gehörenden makroökonomischen Variablen werden als bewertungsrelevant angesehen. Im vorliegenden Beitrag wird gezeigt, daß eine derartige Vorgehensweise in aller Regel nicht gerechtfertigt ist und zu unzutreffenden Schlußfolgerungen in bezug auf die Bewertungsrelevanz der Risikofaktoren führen kann. Es zeigt sich, daß die den empirischen Tests zugrundeliegende Bewertungsgleichung im allgemeinen unsystematisches Risiko enthält. Als Folge davon sind sämtliche Schätzungen der Regressionskoeffizienten in der Querschnittsregression verzerrt. Damit sind die Beurteilung der Signifikanz der in den Ansatz aufgenommenen Variablen und der Versuch, die Faktoren empirisch zu identifizieren, nicht mehr möglich. Ferner wird gezeigt, daß auch in dem unrealistischen Fall einer exakten Faktorbewertung ohne unsystematisches Risiko die den Renditegenerierungsprozeß determinierenden Faktoren bekannt sein müssen. Dies steht jedoch exakt im Widerspruch zu den im Portfoliomanagement eingesetzten Ansätzen, die die bewertungsrelevanten Risikofaktoren auf empirischem Weg anhand eines statistischen Querschnittsmodells identifizieren möchten.
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    OR spectrum 20 (1998), S. 123-134 
    ISSN: 1436-6304
    Keywords: Arbitrage Pricing Theory ; Faktorenmodelle ; Portfolio Management ; Querschnittsregression ; Arbitrage Pricing Theory ; factor models ; portfolio management ; cross-sectional regression
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Economics
    Description / Table of Contents: Abstract In the last ten years multiple factor models were widely used both in the academic and the real world as the leading paradigm describing the behavior of stock returns. Unfortunately, so far academic research has not succeeded in theoretically deriving which factors influence stock returns. An important class of APT models are the fundamental factor models. They rely on the empirical finding that company attributes such as market capitalization, book to market ratio, dividend yield, etc. are posited to have an impact on average stock returns. As a result of a multiple cross-sectional regression one determines which variables have discriminatory power, i.e. have significant factor returns. Another important class of APT models are the macroeconomic factor models. These models assume that the addition of macroeconomic variables leads to an improvement in the explanation of the cross-section of expected returns. A security's sensitivities to the factors are called the factor betas of the security. The macroeconomic factor models estimate a firm's factor betas by time-series regression. In the present paper it is shown that empirical tests of multiple factor models based on the cross-section of sample mean returns may be misleading. In general, the empirical studies are based on a pricing relation that contains idiosyncratic risk. Then, the correct econometric specification results in a cross-sectional regression model that can no longer be estimated because there are asset specific intercepts. Estimating a traditional cross-sectional relationship between sample mean returns and factor betas (including a single intercept) renders the least squares estimates of the regression coefficients biased. As a consequence conclusions about the significance of the included risk factors are wrong. Therefore, some of the “anomalies” found in empirical studies may be due to this bias. Moreover, it is shown that even in the case of an exact pricing relation the underlying factors of the return generating process must be known. However, this contradicts the attempt to identify the risk factors empirically using a cross-sectional regression model.
    Notes: Zusammenfassung In jüngerer Zeit werden in zunehmendem Maße Ansätze der Arbitrage Pricing Theory im praktischen Portfoliomanagement eingesetzt. Eine wichtige Klasse stellen die „fundamentalen Faktoren-Modelle“ dar, bei denen unternehmensspezifische Variablen, wie z.B. Kurs/Gewinn-Verhältnis, Quotient aus Buch- und Marktwert, Dividendenrendite, Unternehmensgröße, historische Betas, als bewertungsrelevante Risikofaktoren vorab spezifiziert und in einem statistischen Querschnittsregressionsmodell empirisch auf Signifikanz geprüft werden. Eine andere Klasse von APT-Ansätzen spezifiziert die Faktoren durch makroökonomische Variablen, z.B. Inflationsrate, Zins oder Ölpreis. In einem ersten Schritt werden anhand von Zeitreihenregressionen die Sensitivitälen (Faktor-Betas) bezüglich der makroökonomischen Faktoren geschätzt, im zweiten Schritt wird die Querschnittsbeziehung zwischen Renditen und Sensitivitäten analysiert. Die zu den statistisch signifikanten Sensitivitäten gehörenden makroökonomischen Variablen werden als bewertungsrelevant angesehen. Im vorliegenden Beitrag wird gezeigt, daß eine derartige Vorgehensweise in aller Regel nicht gerechtfertigt ist und zu unzutreffenden Schlußfolgerungen in bezug auf die Bewertungsrelevanz der Risikofaktoren führen kann. Es zeigt sich, daß die den empirischen Tests zugrundeliegende Bewertungsgleichung im allgemeinen unsystematisches Risiko enthält. Als Folge davon sind sämtliche Schätzungen der Regressionskoeffizienten in der Querschnittsregression verzerrt. Damit sind die Beurteilung der Signifikanz der in den Ansatz aufgenommenen Variablen und der Versuch, die Faktoren empirisch zu identifizieren, nicht mehr möglich. Ferner wird gezeigt, daß auch in dem unrealistischen Fall einer exakten Faktorbewertung ohne unsystematisches Risiko die den Renditegenerierungsprozeß determinierenden Faktoren bekannt sein müssen. Dies steht jedoch exakt im Widerspruch zu den im Portfoliomanagement eingesetzten Ansätzen, die die bewertungsrelevanten Risikofaktoren auf empirischem Weg anhand eines statistischen Querschnittsmodells identifizieren möchten.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 401-401 
    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
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 545-555 
    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: We examine the inclusion of spin-orbit effects within the Rumer configuration interaction technique and discuss its implementation in the spectroscopic version of the intermediate neglect of differential overlap model (INDO/S-CI). An efficient strategy for calculating excitation energies, transition moments, and Mulliken populations for Rumer-adapted functions is described. As an example, results are presented for the ground and excited states of the hydrated trivalent cerium ion [Ce(H2O)9]3+, which confirm the low energy assignments to 4ƒ → 5 d transitions split by some 10000 cm-1 through spin-orbit coupling and ligand field interaction. Comparisons are made between this technique and one that we have used previously that utilizes configuration interaction over double-group adapted linear combinations of determinants.
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 605-619 
    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: We have performed a linear combination of Gaussian-type orbitals, LCGTO, local density functional, LDF, calculations on a series of low- and high-nuclearity carbonylated Ni clusters and on their naked counterparts. We have found that while the bare Ni clusters do exhibit several features in common with the bulk metal, the low-nuclearity carbonylated clusters do not show any metallic behavior. Signs of a developing metallic character are found for high-nuclearity Ni cluster carbonyls where it is possible to distinguish between “surface” atoms, which are directly interacting with the ligand sphere, and “bulk” atoms, which are only interacting with other metal atoms. Through the analysis of the magnetic properties of these systems it is possible to formulate a general model which rationalizes both the metallic behavior of the free Ni clusters and the nonmetallic behavior in certain carbonylated Ni clusters. This model is based on the perturbations induced by the ligands on the electronic structure of the metal atoms in the cluster. © 1992 John Wiley & Sons, Inc.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 275-285 
    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 modified cluster approach for modeling local chemisorption phenomena is suggested on the basis of the linear combination of Gaussian-type orbitals (LCGTO) Xα method. Contractions of the fitting bases are employed to take into account the reduced polarizability of a surface cluster and to access larger cluster sizes. Furthermore, embedding of a cluster in the surface is mimicked by Gaussian broadening of the one-electron levels leading to fractional occupation numbers via a self-consistently determined Fermi energy of the cluster. As a first application results are presented for the clusters NinNa (n = 5, 9, 17) modeling the low coverage limit of the chemisorption system Ni(100)/Na. Calculated bond length, binding energy, and induced “surface” dipole moment show fair agreement with experimental values, indicating a substantial covalent character of alkali bonding on transition metal surfaces even in the zero coverage limit.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 675-686 
    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 work functions and surface energies of Al(111) films ranging from one to seven layers thick have been calculated using the linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) technique, as implemented in the program package FILMS, an all-electron full-potential electronic structure method. Both quantities exhibit significant quantum size effect (QSE), in basic agreement with three previous investigations using more approximate techniques. However, there are significant quantitative differences among the four sets of results. © 1994 John Wiley & Sons, Inc.
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