Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

The 6‐31G* and 6‐31G** basis sets previously introduced for first‐row atoms have been extended through the second‐row of the periodic table. Equilibrium geometries for one‐heavy‐atom hydrides calculated for the two‐basis sets and using Hartree–Fock wave functions are in good agreement both with each other and with the experimental data. HF/6‐31G* structures, obtained for two‐heavy‐atom hydrides and for a variety of hypervalent second‐row molecules, are also in excellent accord with experimental equilibrium geometries. No large deviations between calculated and experimental single bond lengths have been noted, in contrast to previous work on analogous first‐row compounds, where limiting Hartree–Fock distances were in error by up to a tenth of an angstrom. Equilibrium geometries calculated at the HF/6‐31G level are consistently in better agreement with the experimental data than are those previously obtained using the simple split‐valance 3‐21G basis set for both normal‐ and hypervalent compounds. Normal‐mode vibrational frequencies derived from 6‐31G* level calculations are consistently larger than the corresponding experimental values, typically by 10%–15%; they are of much more uniform quality than those obtained from the 3‐21G basis set. Hydrogenation energies calculated for normal‐ and hypervalent compounds are in moderate accord with experimental data, although in some instances large errors appear. Calculated energies relating to the stabilities of single and multiple bonds are in much better accord with the experimental energy differences

Improving the oral health of residents with intellectual and developmental disabilities: An oral health strategy and pilot study

AbstractThis article presents an oral health (OH) strategy and pilot study focusing on individuals with intellectual and/or developmental disabilities (IDD) living in group homes. The strategy consists of four components: (1) planned action in the form of the behavioral contract and caregiver OH action planning; (2) capacity building through didactic and observation learning training; (3) environmental adaptations consisting of additional oral heath devices and strategies to create a calm atmosphere; and (4) reinforcement by post-training coaching. A pilot study was conducted consisting of pre- and post-assessment data collected 1 week before and 1 week after implementing a 1-month OH strategy. The study sample comprised 11 group homes with 21 caregivers and 25 residents with IDD from one service organization in a Midwestern city. A process evaluation found high-quality implementation of the OH strategy as measured by dosage, fidelity, and caregiver reactions to implementing the strategy. Using repeated cross-sectional and repeated measures analyses, we found statistically significant positive changes in OH status and oral hygiene practices of residents. Caregiver self-efficacy as a mechanism of change was not adequately evaluated; however, positive change was found in some but not all types of caregiver OH support that were assessed. Lessons learned from implementing the pilot study intervention and evaluation are discussed, as are the next steps in conducting an efficacy study of the OH strategy

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

The 6‐31G* and 6‐31G** basis sets previously introduced for first‐row atoms have been extended through the second‐row of the periodic table. Equilibrium geometries for one‐heavy‐atom hydrides calculated for the two‐basis sets and using Hartree–Fock wave functions are in good agreement both with each other and with the experimental data. HF/6‐31G* structures, obtained for two‐heavy‐atom hydrides and for a variety of hypervalent second‐row molecules, are also in excellent accord with experimental equilibrium geometries. No large deviations between calculated and experimental single bond lengths have been noted, in contrast to previous work on analogous first‐row compounds, where limiting Hartree–Fock distances were in error by up to a tenth of an angstrom. Equilibrium geometries calculated at the HF/6‐31G level are consistently in better agreement with the experimental data than are those previously obtained using the simple split‐valance 3‐21G basis set for both normal‐ and hypervalent compounds. Normal‐mode vibrational frequencies derived from 6‐31G* level calculations are consistently larger than the corresponding experimental values, typically by 10%–15%; they are of much more uniform quality than those obtained from the 3‐21G basis set. Hydrogenation energies calculated for normal‐ and hypervalent compounds are in moderate accord with experimental data, although in some instances large errors appear. Calculated energies relating to the stabilities of single and multiple bonds are in much better accord with the experimental energy differences

Fine mapping the KLK3 locus on chromosome 19q13.33 associated with prostate cancer susceptibility and PSA levels

Measurements of serum prostate-specific antigen (PSA) protein levels form the basis for a widely used test to screen men for prostate cancer. Germline variants in the gene that encodes the PSA protein (KLK3) have been shown to be associated with both serum PSA levels and prostate cancer. Based on a resequencing analysis of a 56 kb region on chromosome 19q13.33, centered on the KLK3 gene, we fine mapped this locus by genotyping tag SNPs in 3,522 prostate cancer cases and 3,338 controls from five case–control studies. We did not observe a strong association with the KLK3 variant, reported in previous studies to confer risk for prostate cancer (rs2735839; P = 0.20) but did observe three highly correlated SNPs (rs17632542, rs62113212 and rs62113214) associated with prostate cancer [P = 3.41 × 10−4, per-allele trend odds ratio (OR) = 0.77, 95% CI = 0.67–0.89]. The signal was apparent only for nonaggressive prostate cancer cases with Gleason score <7 and disease stage <III (P = 4.72 × 10−5, per-allele trend OR = 0.68, 95% CI = 0.57–0.82) and not for advanced cases with Gleason score >8 or stage ≥III (P = 0.31, per-allele trend OR = 1.12, 95% CI = 0.90–1.40). One of the three highly correlated SNPs, rs17632542, introduces a non-synonymous amino acid change in the KLK3 protein with a predicted benign or neutral functional impact. Baseline PSA levels were 43.7% higher in control subjects with no minor alleles (1.61 ng/ml, 95% CI = 1.49–1.72) than in those with one or more minor alleles at any one of the three SNPs (1.12 ng/ml, 95% CI = 0.96–1.28) (P = 9.70 × 10−5). Together our results suggest that germline KLK3 variants could influence the diagnosis of nonaggressive prostate cancer by influencing the likelihood of biopsy

Nuggets, Pearls, and Vignettes of Master Heart Failure Clinicians

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/73696/1/j.1527-5299.2001.00307.x.pd

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

The 6-31 G* and 6-31 G·· basis sets previously introduced for first-row atoms have been extended through thesecond-row of the periodic table. Equilibrium geometries for one-heavy-atom hydrides calculated for the twobasissets and using Hartree-Fock wave functions are in good agreement both with each other and with theexperimental data. HF/6-31G· structures, obtained for two-heavy-atom hydrides and for a variety ofhypervalent second-row molecules, are also in excellent accord with experimental equilibrium geometries. Nolarge deviations between calculated and experimental single bond lengths have been noted, in contrast toprevious work on analogous first-row compounds, where limiting Hartree-Fock distances were in error by upto a tenth of an angstrom. Equilibrium geometries calculated at the HF /6-31 G level are consistently in betteragreement with the experimental data than are those previously obtained using the simple split-valance 3-21Gbasis set for both normal- and hypervalent compounds. Normal-mode vibrational frequencies derived from 6-31G· level calculations are consistently larger than the corresponding experimental values, typically by\0%-15%; they are of much more uniform quality than those obtained from the 3-21G basis set.Hydrogenation energies calculated for normal- and hypervalent compounds are in moderate accord withexperimental data, although in some instances large errors appear. Calculated energies relating to thestabilities of single and multiple bonds are in much better accord with the experimental energy differences

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

The 6-31 G* and 6-31 G·· basis sets previously introduced for first-row atoms have been extended through thesecond-row of the periodic table. Equilibrium geometries for one-heavy-atom hydrides calculated for the twobasissets and using Hartree-Fock wave functions are in good agreement both with each other and with theexperimental data. HF/6-31G· structures, obtained for two-heavy-atom hydrides and for a variety ofhypervalent second-row molecules, are also in excellent accord with experimental equilibrium geometries. Nolarge deviations between calculated and experimental single bond lengths have been noted, in contrast toprevious work on analogous first-row compounds, where limiting Hartree-Fock distances were in error by upto a tenth of an angstrom. Equilibrium geometries calculated at the HF /6-31 G level are consistently in betteragreement with the experimental data than are those previously obtained using the simple split-valance 3-21Gbasis set for both normal- and hypervalent compounds. Normal-mode vibrational frequencies derived from 6-31G· level calculations are consistently larger than the corresponding experimental values, typically by\0%-15%; they are of much more uniform quality than those obtained from the 3-21G basis set.Hydrogenation energies calculated for normal- and hypervalent compounds are in moderate accord withexperimental data, although in some instances large errors appear. Calculated energies relating to thestabilities of single and multiple bonds are in much better accord with the experimental energy differences

Molecular orbital theory of the electronic structure of molecules. 38. Flexible olefins preferring nonplanar puckered structures

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