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  • 1
    Electronic Resource
    Electronic Resource
    THE EFFECT OF ORGANIC BASES UPON THE EXTENT AND MECHANISM OF THE REDUCING ACTION OF SODIUM METHYLATE ON NITROBENZENE AND AZOXYBENZENE1 (1930)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 52 (1930), S. 1531-1536 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01367a036
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  • 2
    Electronic Resource
    Electronic Resource
    PRODUCTION OF BUTENES BY PYROLYSIS OF THE NORMAL MONOCHLOROBUTANES (1932)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 54 (1932), S. 3337-3343 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01347a047
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  • 3
    Electronic Resource
    Electronic Resource
    Fluorochloroethylenes (1933)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 55 (1933), S. 2231-2235 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01333a005
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  • 4
    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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  • 5
    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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  • 6
    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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  • 7
    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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  • 8
    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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  • 9
    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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  • 10
    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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