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  • Atomic, Molecular and Optical Physics  (6)
  • Human impact  (3)
  • Density functional calculations  (2)
  • Querschnittsregression  (2)
  • Transition states  (2)
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  • 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: 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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  • 3
    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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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Vegetation history and archaeobotany 2 (1993), S. 213-232 
    ISSN: 1617-6278
    Keywords: Human impact ; Lake Constance ; Neolithic ; Bronze Age ; Climate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract The second part of a pollen profile from Hornstaad/Lake Constance (Germany), containing the Atlantic and Subboreal (6400 cal B.C. to 700 cal B.C.) is presented. The diagram has a sampling interval of 1 cm and an average time resolution of 10 years. The cereal curve provided the basis for cereal zones, which are used to classify the human impact. Twenty-six cereal zones can be distinguished, most of them divided into subzones, from 5500 cal B.C. to 700 cal B.C. They correspond to both known and, mostly, unknown settlements in the surrounding landscape from the Early Neolithic to the Late Bronze Age. Charcoal and chemical analyses as well as sediment accumulation, confirmed by accelerator dates, provide evidence for human impact on the environment.
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Vegetation history and archaeobotany 9 (2000), S. 205-218 
    ISSN: 1617-6278
    Keywords: Human impact ; Prehistory ; Historical period ; Pollen analysis ; Black Forest
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract A detailed,14C-dated, pollen profile from Steerenmoos, a raised bog in the uplands of the southern Black Forest (Schwarzwald) is presented. The Late-glacial and early Holocene vegetation history conforms to the known pattern of forest dynamics for that region. At ca. 6100 cal. B.P.,Abies replaced the mixed oak forest, which is in contrast to adjacent regions whereFagus spread beforeAbies. From the Subboreal onwards,Fagus expanded and slowly largely replacedAbies. The mire developed from a fen to a raised bog. The mountain pine (Pinus mugo ssp.rotundata) on the present-day bog surface is a result of medieval burning. Cereal pollen are first recorded in the Neolithic (7600 cal. B.P.) and there is a closed curve forPlantago Lanceolata — a good indicator of human impact — since the Bronze Age (4000 cal. B.P.). On the basis of the cereal pollen record nine human impact phases (HIP) are described. HIP 1 and 2, which are short, date to ca. 7600 and 6700 cal. B.P., respectively, in a mixed oak forest context and are characterized by declines inCorylus, Tilia, Ulmus and bySalix (but no major deforestation) and peaks in charcoal and loss-on-ignition curves. HIP 3 and 4, which are short and weak, date to ca. 6000 and 5300 cal. B.P., respectively, and occur in the context of anAbies alba forest. The Bronze Age and Iron Age HIPs 5-7 are more intense and of longer duration than the Neolithic phases and result in a decline inAbies and an increase inFagus. The early medieval HIP 8, although rather weak, probably finds expression also in an archaeological artefact, namely a dug-out boat from the near-by Schluchsee. Finally, the late Medieval HIP 9 resulted in a major transformation in the landscape. It is argued that the earlier HIPs are not a reflection of distant events in the lowland valleys of the Rhine, Danube or Neckar but reflect more or less local developments.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Vegetation history and archaeobotany 1 (1992), S. 101-109 
    ISSN: 1617-6278
    Keywords: Human impact ; Lake ; Constance ; Lake sediments ; Anthropogenic indicators ; Later Holocene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract Pollen analytical results from a littoral profile taken in Lake Constance compared with pollen profiles from small kettle holes nearby form the basis for conclusions concerning human population density, the economy and environment from the Neolithic period to the Middle Ages. Early Neolithic human impact is implicated in a lime decline and also the expansion of beech. The late Neolithic lakeshore settlements caused a decline of elm, beech and lime and, by shifting cultivation, considerably changed the forest cover. The settlements were abandoned after less than 100 years. There were long periods without distinct human impact in the middle and towards the end of the late Neolithic period. Since at least the Late Bronze Age there has been permanent habitation in the region. Human impact was greatest in the High Medieval period and later, and was also substantial in the late La Tène and Roman periods. Distinct declines in human impact can be observed between the La Tène and Roman periods and in the Migration and Merovingian periods. In these intervals, open land and grazed oak forest were replaced by birch and later on by beech forests. The decreases in human impact are not of the same intensity in all diagrams.
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 130 (1997), S. 1745-1749 
    ISSN: 0009-2940
    Keywords: Density functional calculations ; Tetra(amino)methane ; Tetra(amino)silane ; Transition states ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In all-electron density functional calculations on mono- and tetraaminosubstituted methane and silane the coordination around the nitrogen center is found, in complete agreement with experiment, to be less pyramidal in the silicon compounds. The calculated barrier to inversion at nitrogen is only 0.6 kcal/mol in silylamine, while in methylamine it is 5.5 kcal/mol. The larger flexibility is attributed to the greater ionic character of the Si-N bond compared to that of the C-N bond. In tetra(amino)methane, inversion of one amino group leads to a local minimum (calculated inversion barrier: 6.4 kcal/mol), while a corresponding structure (or barrier) does not exist for the silicon compound. Due to the steric influence of the amino groups, the barrier to rotation around the C-N bond is larger in the tetrasubstituted compound (6.4 kcal/mol compared to 2.3 kcal/mol in methylamine). While the average binding energy of the amino groups is similar in both tetra(amino)compounds, the binding energy of the fourth ligand is about 25% larger in the silicon compound for both homolytic and heterolytic bond cleavage. This difference arises from the relative stabilization of the tri(amino)-methyl species, due to some n contribution to the C-N bond.
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  • 8
    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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  • 9
    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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  • 10
    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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