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  • 1
    Electronic Resource
    Electronic Resource
    The Chemistry of Fireworks. By Michael S. Russell. Royal Society of Chemistry, Science Park, Milton Road, Cambridge, UK. March 2000. xviii + 118 pp. 216 × 138 mm. £18.95. ISBN 0 85404 598 8 (2000)
    Springer
    The chemical educator 5 (2000), S. 357-358 
    Details
    ISSN: 1430-4171
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s00897000436a
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  • 2
    Electronic Resource
    Electronic Resource
    A comparison of the properties of 2,2,2-trifluoroethanol and 2,2,2-trifluoroethanol/water mixtures using different force fields (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5521-5530 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is necessary to evaluate the quality of a force field by comparison with known experimental properties before it can be used with confidence in a simulation. Here, such a study is reported for pure 2,2,2-trifluoroethanol (TFE) solutions and for TFE/water mixtures at two different compositions. Six literature force fields were examined using molecular dynamics simulations. It is found that none of the currently available force fields describe all the properties of pure liquid TFE. The models of van Buren and Berendsen, Duffy and Jorgensen, and Fioroni et al. produce properties that are in reasonable agreement with experiment. The ability to adequately describe properties of TFE/water mixtures varied with the property of interest. The heat of mixing is too unfavorable for all the models. The aggregation properties of the mixtures were well described by the model of Duffy and Jorgensen at the lower composition (30% by volume of TFE), while the Fioroni et al. model performed better at higher TFE concentrations. The activity coefficient derivative from the Fioroni et al. model was in very good agreement with experiment for all compositions studied here. Consequently, the choice of the most appropriate force field will depend on the major properties of interest. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1396676
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  • 3
    Electronic Resource
    Electronic Resource
    Properties of 2,2,2-trifluoroethanol and water mixtures (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 426-435 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 2,2,2-trifluoroethanol (TFE) is a commonly used cosolvent in experimental studies of peptides and proteins. Although concentration-dependent TFE effects have been well studied experimentally, the exact mechanism by which TFE affects the solubility and stability of peptides is still unclear. Here we report molecular dynamics simulations of TFE/water mixtures of different composition in an attempt to improve our atomic level understanding of the properties of TFE/water mixtures. The trends in most properties—densities, diffusion constants, dielectric constants, and enthalpies of mixing—were well reproduced, although quantitative agreement with experiment was poor. Other thermodynamic properties of the solutions—partial molar volumes, derivatives of activity coefficients, and isothermal compressibilities—were also determined using the Kirkwood–Buff theory of mixtures. The Kirkwood–Buff analysis indicated significant aggregation of TFE molecules in the mixtures, especially at low mole fractions, in agreement with experiment. However, the aggregation of TFE molecules was exaggerated using the current TFE and water models. The results suggest that the combination of simulation data and Kirkwood–Buff theory provides a powerful tool for the investigation of the thermodynamic properties of hydrogen bonding mixtures. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1330577
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  • 4
    Electronic Resource
    Electronic Resource
    Closely approximating second-order Møller–Plesset perturbation theory with a local triatomics in molecules model (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3592-3601 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new ansatz for local electron correlation is introduced, which truncates double substitutions subject to a triatomics in molecules (TRIM) criterion. TRIM includes all double substitutions in which one occupied-virtual substitution is atomic while the other substitution can be nonlocal (a cubic number, before cutoffs). With an additional approximation, the TRIM second-order Møller–Plesset perturbation theory (MP2) model can be noniteratively solved; this is the model that is implemented. Results are shown for absolute energies of alkane and polyene chains, rotational barriers of substituted ethylenes and benzenes, and association energies of the water and neon dimers. Over 99.7% of the untruncated MP2 energy is recovered for the test cases, and the relative energies of small systems are in error by less than 0.1 kcal/mol. By contrast, a diatomics in molecules (DIM) truncation recovers about 95% of the full MP2 energy, and yields errors several times larger for relative energies. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480512
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  • 5
    Electronic Resource
    Electronic Resource
    Intramonomer correlation contributions to first-order exchange nonadditivity in trimers (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3159-3169 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An expression for the nonadditive first-order exchange contribution in terms of the one- and two-particle density matrices of the isolated monomers is given. This formula is used to derive the intramonomer correlation contribution to the first-order exchange nonadditivity with the density matrices of the isolated monomers computed at the second-order Møller–Plesset level. As an illustrative example of the theory the trimer Ar2–HF is considered. It is shown that the correlation contribution is far from negligible, not only in relation to the corresponding first-order uncorrelated exchange, but also in comparison to the other three-body terms. Moreover, it is fairly anisotropic, so that it cannot be neglected in accurate calculations of nonadditive effects. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480901
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  • 6
    Electronic Resource
    Electronic Resource
    Analysis of Bilateral Trade Patterns With Panel Data (2000)
    Oxford, UK and Boston, USA : Blackwell Publishers Ltd.
    Review of international economics 8 (2000), S. 0 
    Details
    ISSN: 1467-9396
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Economics
    Notes: Bilateral trade flows are examined to investigate whether trade patterns are consistent with a simple model of trade in differentiated products. In contrast to previous results in the literature, it is shown that the simple model of trade in differentiated products is often not appropriate for trade among the poor nations. Demand differences among the poor countries are shown to be at least a partial explanation for the deviations from the theoretical predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/1467-9396.00207
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  • 7
    Electronic Resource
    Electronic Resource
    Comorbidity and Taxometrics (2001)
    Oxford, UK : Blackwell Publishing Ltd
    Clinical psychology 8 (2001), S. 0 
    Details
    ISSN: 1468-2850
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Psychology
    Notes: In the functional mental disorders, where conjointly definitive pathophysiology and etiology are unknown or nonexistent, a disease entity is specified syndromically, by the statistical relations of signs, symptoms, traits, tests, and other data. The very concept of co-morbidity becomes problematic, and its application to individual patients is difficult. Coherent cut kinetics, the taxometric method composed of multiple procedures (e.g., MAMBAC, MAXCOV, MAXSLOPE, MAXEIC, L-Mode) developed by Meehl and colleagues is a partial objective solution. The importance of the INKS condition, a concept from philosophy of science, is explained. Four situations of putative comorbidity are defined with explanations of how taxometric results would distinguish them.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1093/clipsy.8.4.507
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  • 8
    Electronic Resource
    Electronic Resource
    Building an Integrative Model of Extra Role Work Behaviors: A Comparison of Counterproductive Work Behavior with Organizational Citizenship Behavior (2002)
    Oxford, UK and Boston, USA : Blackwell Publishers Ltd
    International journal of selection and assessment 10 (2002), S. 0 
    Details
    ISSN: 1468-2389
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Economics
    Notes: Researchers have recently drawn attention to performance elements that extend beyond task performance (often labeled as organizational citizenship behavior, or OCB). A second stream of research concerns detrimental, potentially destructive acts that hurt colleagues or organizations (labeled counterproductive work behavior, or CWB). Spector and Fox (in press) have proposed a model based upon conceptual parallels that may help connect these two disparate fields of research, using positive and negative emotions as intermediary variables between environmental conditions and extra-role work behaviors. The current study tested portions of the overall model, and found reasonable support for the components. Suggestions for further research designed to test the overall model are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/1468-2389.00193
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  • 9
    Electronic Resource
    Electronic Resource
    Organizational Web Sites: Web Site Content and Style as Determinants of Organizational Attraction (2003)
    Oxford, UK : Blackwell Publishing
    International journal of selection and assessment 11 (2003), S. 0 
    Details
    ISSN: 1468-2389
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Economics
    Notes: Organizational web sites have become a primary source of information for job seekers. To date, no research has attempted to determine which aspects of organizational web sites most influence job-seeker attraction to an organization. The current paper reports the results of two studies that examined how perceptions of organizational web site content (compensation, organizational culture, and training opportunities) and style (aesthetics and usability) influence organizational attraction. The present findings demonstrate that both the content and style of organizational web sites are important precursors of organizational attraction. These findings are discussed both in terms of their practical implications for designing effective recruitment web sites and their implications for future empirical work on organizational recruitment activities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/1468-2389.00239
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  • 10
    Electronic Resource
    Electronic Resource
    Narcissism and Counterproductive Work Behavior: Do Bigger Egos Mean Bigger Problems? (2002)
    Oxford, UK and Boston, USA : Blackwell Publishers Ltd
    International journal of selection and assessment 10 (2002), S. 0 
    Details
    ISSN: 1468-2389
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Economics
    Notes: In accordance with the theory of threatened egotism and aggression, the relationships among narcissism, trait anger, job constraints and counterproductive work behavior (CWB) were explored in a questionnaire study. The results were supportive of the hypotheses that narcissism would relate to trait anger, job constraints, and CWB and that the relationship between narcissism and CWB would be mediated by anger. In addition, narcissism was found to moderate the relationship between job constraints and CWB, such that individuals high in narcissism reported more CWB when constraints were high, than individuals low in narcissism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/1468-2389.00199
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