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  • 1
    Electronic Resource
    Electronic Resource
    Determination and analysis of the formic acid conformational hypersurface (1979)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 101 (1979), S. 1076-1079 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00499a003
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  • 2
    Electronic Resource
    Electronic Resource
    Analysis of the topological features of the conformational hypersurface of n-butane (1978)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 100 (1978), S. 6911-6916 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00490a023
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  • 3
    Electronic Resource
    Electronic Resource
    An improved H3 potential energy surface (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4343-4359 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report ab initio calculations of the ground state energy for 404 new conformations of H3, supplementing the set of 368 conformations reported previously by others. The entire dataset has been used to constrain an analytical functional form for the potential energy surface, building on that of Truhlar and Horowitz. The new surface extends the Truhlar and Horowitz surface to higher energies and offers some modest improvement at lower energies. In addition, we have eliminated a problem with derivatives of the London equation that was pointed out by Johnson. The new surface matches the 772 ab initio energies with an overall root-mean-square (rms) error of 0.25 mhartree (i.e., 0.16 kcal/mol) and a maximum absolute deviation of 1.93 mhartree (1.21 kcal/mol); for "noncompact'' conformations (no interatomic distance smaller than 1.15 bohr), the rms error is 0.17 mhartree (0.11 kcal/mol) and the maximum absolute deviation is 1.10 mhartree (0.69 kcal/mol). The classical barrier height for H+H2→H2+H is estimated to be 15.20±0.15 mhartree (i.e., 9.54±0.09 kcal/mol).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461758
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  • 4
    Electronic Resource
    Electronic Resource
    Effect of Managed Care Enrollment on Primary and Repeat Cesarean Rates Among U.S. Department of Defense Health Care Beneficiaries in Military and Civilian Hospitals Worldwide, 1999–2002 (2004)
    Oxford, UK; Malden, USA : Blackwell Science Inc
    Birth 31 (2004), S. 0 
    Details
    ISSN: 1523-536X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Abstract:  Background: In response to rising cesarean rates, it is reasonable for health care organizations to look to a managed care model as a means of controlling further rate increases. However, little conclusive evidence exists to support this solution. We undertook a study of the Department of Defense health care beneficiary population to assess the impact of enrollment in TRICARE Prime, the Department's managed care health plan, on cesarean delivery rates. Methods: Pooled hospital discharge records from 1999–2002 for live, singleton births were analyzed to calculate primary and repeat cesarean rates for TRICARE Prime and non-Prime beneficiaries in the military and civilian hospitals that comprise the Department of Defense health care network. Stepwise logistic regression was used to calculate adjusted odds ratios for clinical indicators for each combination of health plan and hospital setting using theχ2difference(p 〈 0.05)to eliminate nonsignificant variables from the model. Total primary and repeat cesarean rates were compared with primary and repeat cesarean rates for women with no reported clinical complications to account for differences in case mix across subgroups. Statistical significance of the differences calculated for subgroups was assessed usingχ2. Results: Primary cesarean rates were significantly lower for TRICARE Prime enrollees relative to non-Prime beneficiaries for all race subgroups and three of five age subgroups in military hospitals and four of five age subgroups in civilian hospitals. No significant differences in repeat cesarean rates were observed between Prime and non-Prime beneficiaries within any race or age subgroup. Breech presentation followed by dystocia, fetal distress, and other complications were significant predictors for primary cesarean. Previous cesarean delivery was the leading predictor for repeat cesarean delivery. Primary and repeat cesarean rates observed for military hospitals were consistently lower than rates observed for civilian hospitals within each health plan type and age group. Conclusions: Enrollment in the managed care health plan was significantly associated with lower risk of primary cesarean delivery relative to membership in other health plans offered to Department of Defense health care beneficiaries. Repeat cesarean rates in this population varied independently of health plan type. Primary cesarean delivery was generally associated with clinical complications, whereas previous cesarean delivery was the strongest indictor for a repeat cesarean delivery. A clear explanation of reduced cesarean rates for Prime enrollees remains elusive, but it is likely that factors beyond individual practitioner decision-making were at work.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.0730-7659.2004.00317.x
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  • 5
    Electronic Resource
    Electronic Resource
    Effect of Preexisting Chronic Disease on Primary Cesarean Delivery Rates by Race for Births in U.S. Military Hospitals, 1999–2002 (2004)
    Oxford, UK; Malden, USA : Blackwell Science Inc
    Birth 31 (2004), S. 0 
    Details
    ISSN: 1523-536X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Abstract:  Background: A previous study of the United States Department of Defense healthcare beneficiaries reported elevated cesarean delivery rates for black and Asian women relative to white women that were independent of maternal socioeconomic status. This finding suggests that other maternal factors may explain the elevated rates. The purpose of this study was to examine the prevalence of specific chronic diseases identified as risk factors for complications during pregnancy, labor, and delivery, and to explore the strength of each disease to predict a cesarean outcome. Methods: United States military hospital discharge records from 1999 to 2002 for singleton births to women without a previous cesarean were used to calculate primary cesarean and chronic disease rates for diabetes, hypertension, cardiovascular disease, renal disease, anemia, asthma, sexually transmitted diseases, and substance abuse. Stepwise logistic regression was used to calculate adjusted odds ratios for dichotomized race and chronic disease indicators for five maternal age groups using theχ2difference(p 〈 0.05) to identify significant variables for inclusion in the model. Primary cesarean delivery rates were then adjusted for the presence of chronic diseases that were significantly associated with a cesarean outcome. Results: Diabetes, genital herpes, and hypertension were significant predictors of cesarean use among all maternal age groups. Cardiovascular disease, renal disease, asthma, and anemia were predictors in some age groups. The remaining disease conditions were not significant predictors for cesarean delivery. Adjustment of cesarean rates for these chronic diseases did not significantly alter the differences in primary cesarean rates for black and Asian mothers relative to white mothers. Conclusions: The presence of certain chronic conditions before pregnancy may increase the likelihood that a woman will deliver by cesarean section. Adjustment of cesarean rates for the presence of these chronic diseases, however, does not account for the difference in cesarean rates observed for white and minority mothers in the study population. The potential for underreporting of chronic diseases complicates a true assessment of the impact of chronic disease on cesarean delivery rate variations between white and minority women.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.0730-7659.2004.00301.x
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  • 6
    Electronic Resource
    Electronic Resource
    Effects of Maternal Characteristics on Cesarean Delivery Rates among U.S. Department of Defense Healthcare Beneficiaries, 1996–2002 (2004)
    Oxford, UK; Malden , USA : Blackwell Science Inc
    Birth 31 (2004), S. 0 
    Details
    ISSN: 1523-536X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Abstract:  Background: National rates of cesarean birth continue a three decade-long escalation, despite widespread recognition that a reduction in the use of the procedure is a continuing appropriate public health goal, as evidenced by the Healthy People 2010 reduction targets. Nonclinical factors associated with cesarean delivery include maternal age, race, socioeconomic status, and insurance coverage. This study compared cesarean delivery rates and trends for the U.S. Department of Defense healthcare beneficiary population from 1996 to 2002 with those observed nationally, and assessed the association of these nonclinical factors with cesarean rate variation in the U.S. Department of Defense healthcare beneficiary population. Methods: Hospital discharge and claims records for babies born in the military and civilian hospitals that comprise the Department of Defense healthcare network were used to calculate total and primary cesarean delivery rates and vaginal birth after cesarean (VBAC) rates from 1996 to 2002. Annual cesarean rates for subgroups defined by maternal age, race, and socioeconomic status were calculated to examine rate variations and rate trends within the study population. Pooled data from 1999 to 2002 were used to compare rates across socioeconomic status, stratified by age and race. Statistical significance of the differences calculated for subgroups was assessed using chi-square. Results: Total and primary cesarean delivery rates among the U.S. Department of Defense population were lower than those reported nationally for every year examined. Cesarean delivery and VBAC rate trends in the national and Department of Defense populations were similar. Within the Department of Defense population, total cesarean delivery increased with increasing maternal age and was more highly associated with racial minorities relative to white women. The higher socioeconomic subgroup (defined as active duty, retired, and warrant officers and their families in this study) was generally associated with reduced cesarean delivery rates. Conclusions: Cesarean deliveries are performed less frequently for the U.S. Department of Defense healthcare beneficiary population relative to the national population. Associations between socioeconomic factors and cesarean rates reported for the national population were not apparent in the study population. The consistent pattern of rate variation across racial subgroups in the Department of Defense population suggests that factors beyond those examined in this study are needed to explain the elevated cesarean rates for racial minorities. (BIRTH 31:1 March 2004)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.0730-7659.2004.0268.x
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical structures and stabilities of allyl and 3,3,3-trifluoro-2-propenyl cations (1991)
    s.l. : American Chemical Society
    The @journal of organic chemistry 56 (1991), S. 575-580 
    Details
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jo00002a018
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  • 8
    Electronic Resource
    Electronic Resource
    A refined H3 potential energy surface (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7139-7152 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In evaluating some low temperature (T〈1000 K) thermal rate coefficients for inelastic rotational excitation of H2 by H atoms, Sun and Dalgarno have found a marked sensitivity to the potential energy surface adopted for the calculations. We have investigated the origin of the discrepancies between previous H3 potential energy surfaces and have developed a refined surface which addresses these concerns. New quasiclassical trajectory calculations of cross sections for low energy rotational excitation are reported. The refined surface is based on 8701 ab initio energies, most newly computed for this purpose. It has the same functional form as our earlier (BKMP) surface, but since the fit of the parameters is more fully constrained than for any previous surface it is a more accurate representation. The refined surface matches the ab initio energies with an overall rms error of 0.27 mEh (i.e., 0.17 kcal/mol) and a maximum absolute deviation of 6.2 mEh (for a very compact high energy equilateral triangle conformation). For "noncompact'' conformations (no interatomic distance smaller than 1.15 bohr), the rms error is 0.18 mEh and the maximum absolute deviation is 1.7 mEh. The refined surface is compared critically to four previous surfaces, including the DMBE surface of Varandas et al., in several respects: Legendre expansion coefficients; the interaction region for low energy rotational excitation; near the collinear saddle point; near conical intersections of the ground and first excited state surfaces; the van der Waals well; and compact geometries. We have also compared new first excited state ab initio energies for 1809 conformations with corresponding predictions from the DMBE surface. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471430
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  • 9
    Electronic Resource
    Electronic Resource
    Accurate ab initio potential energy computations for the H4 system: Tests of some analytic potential energy surfaces (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4331-4342 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interaction potential energy surface (PES) of H4 is of great importance for quantum chemistry, as a test case for molecule–molecule interactions. It is also required for a detailed understanding of certain astrophysical processes, namely, collisional excitation and dissociation of H2 in molecular clouds, at densities too low to be accessible experimentally. Accurate ab initio energies were computed for 6046 conformations of H4, using a multiple reference (single and) double excitation configuration interaction (MRD-CI) program. Both systematic and "random'' errors were estimated to have an rms size of 0.6 mhartree, for a total rms error of about 0.9 mhartree (or 0.55 kcal/mol) in the final ab initio energy values. It proved possible to include in a self-consistent way ab initio energies calculated by Schwenke, bringing the number of H4 conformations to 6101. Ab initio energies were also computed for 404 conformations of H3; adding ab initio energies calculated by other authors yielded a total of 772 conformations of H3. (The H3 results, and an improved analytic PES for H3, are reported elsewhere.) Ab initio energies are tabulated in this paper only for a sample of H4 conformations; a full list of all 6101 conformations of H4 (and 772 conformations of H3 ) is available from Physics Auxiliary Publication Service (PAPS), or from the authors.The best existing analytic PESs for H4 are shown to be accurate only for pairs of H2 molecules with intermolecular separations greater than about 3 bohr (1.6 A(ring)). High energy collisions (such as might lead to direct collisional dissociation) cannot be well represented by such surfaces. A more general analytic PES for H4 is required, which will be accurate for compact (high-energy) conformations and for conformations that cannot be subdivided into a pair of H2 molecules. Work in progress on devising such a surface (fitted to the 6101 conformations of this work) will be reported in a forthcoming paper.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461757
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  • 10
    Electronic Resource
    Electronic Resource
    Characterization of the MN gp120 HIV-1 Vaccine: Antigen Binding to Alum (1995)
    Springer
    Pharmaceutical research 12 (1995), S. 1439-1446 
    Details
    ISSN: 1573-904X
    Keywords: gp120 ; AIDS-HIV-1 vaccine ; alum adjuvant ; aluminum hydroxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Purpose. The characterization of recombinant MN gp120/alum vaccine requires the study of the gp120-alum interaction for the successful formulation of an alum-based HIV-1 vaccine. Methods. Several observations suggest that the gpl20-alum interaction is weak, wherein buffer counterions such as phosphate, sulfate, bicarbonate may cause the desorption of gp120 from alum. Comparison of gp120 with other proteins using particle mobility measurements shows that the weak binding of gp120 to alum is not an anomaly. Serum and plasma also cause desorption of gp120 from alum with a half-life of only a few minutes, wherein this half-life may be faster than the in-vivo recruitment of antigen presenting cells to the site of immunization. Results. Immunization of guinea pigs, rabbits and baboons with gp120 formulated in alum or saline demonstrated that alum provides adjuvant activity for gp120, particularly after early immunizations, but the adjuvant effect is attenuated after several boosts. Conclusions. These observations indicate that both the antigen and the adjuvant require optimization together.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016266916893
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