Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol(-1). The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm(-1). (C) 2011 American Institute of Physics. [doi: 10.1063/1.3615545]

Projectile breakup dynamics for (6)Li+(59)Co: Kinematical analysis of alpha-d coincidences

A study of the kinematics of the alpha-d coincidences in the (6)Li + (59)Co system at a bombarding energy of E(lab) = 29.6MeV is presented. With exclusive measurements performed over different angular intervals it is possible to identify the respective contributions of the sequential and direct projectile breakup components. The angular distributions of both breakup components are fairly well described by the Continuum-Discretized Coupled-Channels framework (CDCC). Furthermore, a careful analysis of these processes using a semiclassical approach provides information on both their lifetime and their distance of occurrence with respect to the target. Breakup to the low-lying (near-threshold) continuum is delayed, and happens at large internuclear distances. This suggests that the influence of the projectile breakup on the complete fusion process can be related essentially to the direct breakup to the (6)Li high-lying continuum spectrum.

Predicting and characterizing new molecular species at a high-level theoretical approach: HSeCl, HClSe, and SeCl

New molecular species HSeCl, HClSe, and SeCl were investigated at a high level of theory, CCSD(T), with a series of correlation consistent basis sets with extrapolation to the CBS limit. Account has been taken for valence-only and core-valence correlation effects, and of anharmonic effects on the vibrational frequencies. HSeCl is 43.25 kcal mol (1) more stable than HClSe. A barrier (Delta G(#)) of 47.20 kcal mol (1) separates these species. Internuclear distances are generally overestimated by 0.008 angstrom in the valence-only correlation calculations. Inclusion of anharmonicity leads to much improved vibrational frequencies. For SeCl, we estimate Delta H(f) (0 K) = 23.96 and Delta H(f) (298.15 K) = 24.64 kcal mol (1); for HSeCl, we had 4.20 and 4.97 kcal mol (1), respectively. (C) 2010 Elsevier B.V. All rights reserved.

Precision of distances and ordering of microsatellite markers in consensus linkage maps of chromosomes 1, 3 and 4 from two reciprocal chicken populations using bootstrap sampling

Some factors complicate comparisons between linkage maps from different studies. This problem can be resolved if measures of precision, such as confidence intervals and frequency distributions, are associated with markers. We examined the precision of distances and ordering of microsatellite markers in the consensus linkage maps of chromosomes 1, 3 and 4 from two F 2 reciprocal Brazilian chicken populations, using bootstrap sampling. Single and consensus maps were constructed. The consensus map was compared with the International Consensus Linkage Map and with the whole genome sequence. Some loci showed segregation distortion and missing data, but this did not affect the analyses negatively. Several inversions and position shifts were detected, based on 95% confidence intervals and frequency distributions of loci. Some discrepancies in distances between loci and in ordering were due to chance, whereas others could be attributed to other effects, including reciprocal crosses, sampling error of the founder animals from the two populations, F(2) population structure, number of and distance between microsatellite markers, number of informative meioses, loci segregation patterns, and sex. In the Brazilian consensus GGA1, locus LEI1038 was in a position closer to the true genome sequence than in the International Consensus Map, whereas for GGA3 and GGA4, no such differences were found. Extending these analyses to the remaining chromosomes should facilitate comparisons and the integration of several available genetic maps, allowing meta-analyses for map construction and quantitative trait loci (QTL) mapping. The precision of the estimates of QTL positions and their effects would be increased with such information.

THREE-DIMENSIONAL PHOTOIONIZATION STRUCTURE AND DISTANCES OF PLANETARY NEBULAE. IV. NGC 40

Continuing our series of papers on the three-dimensional (3D) structure and accurate distances of planetary nebulae (PNe), we present here the results obtained for PN NGC 40. Using data from different sources and wavelengths, we construct 3D photoionization models and derive the physical quantities of the ionizing source and nebular gas. The procedure, discussed in detail in the previous papers, consists of the use of 3D photoionization codes constrained by observational data to derive the 3D nebular structure, physical and chemical characteristics, and ionizing star parameters of the objects by simultaneously fitting the integrated line intensities, the density map, the temperature map, and the observed morphologies in different emission lines. For this particular case we combined hydrodynamical simulations with the photoionization scheme in order to obtain self-consistent distributions of density and velocity of the nebular material. Combining the velocity field with the emission-line cubes we also obtained the synthetic position-velocity plots that are compared to the observations. Finally, using theoretical evolutionary tracks of intermediate-and low-mass stars, we derive the mass and age of the central star of NGC 40 as (0.567 +/- 0.06) M(circle dot) and (5810 +/- 600) yr, respectively. The distance obtained from the fitting procedure was (1150 +/- 120) pc.

Evaluation of distances between the mandibular teeth and the alveolar process in Brazilians with normal occlusion

Introduction: The aims of this study were to evaluate the distances between the mandibular permanent teeth and the alveolar process in Brazilians with normal occlusion and to compare them with normal American values. Methods: We used 59 mandibular casts from untreated subjects who had permanent dentition and the 6 keys to normal occlusion. A computer program was used to calculate the distances between the dental reference points and the alveolar process for each tooth. The mean values were then compared to the normal values by applying the Student t test at a significance level of 0.05. Results: The results showed a progressive increase of these distances from the anterior region (incisors) to the posterior region (molars), from 0.00 to 2.49 mm. All measurements had statistically significant differences from the American sample, except for the values for canines and first premolars. Conclusions: Brazilians with normal occlusion have more lingual crown positions for the incisors, second premolars, and molars compared with Americans with normal occlusion. Although these findings were statistically significant, they are unlikely to be clinically significant. (Am J Orthod Dentofacial Orthop 2010; 137: 308.e1-308.e4)

The relationship between interimplant distances and vascularization of the interimplant bone

Background Long-term success of the implant restorations is based upon the biology and vasculature of the bone surrounding the implants, especially for the bone between two implants. Purpose The aim of this study was to evaluate how loaded implants placed 2 or 3 mm apart influence bone vessel organization. Material and methods Six mongrel dogs were used for the study. The four mandibular premolars were extracted and 3 months later, four 4.5 x 10 mm implants were placed on each side of the mandible. The implants were placed so that two adjacent implants were 2 mm (group 1) or 3 mm (group 2) distant from each other. After 12 weeks, the implants were loaded with provisional prostheses, then metallic crowns were placed 4 weeks later. Both temporary and metallic restorations were made so that the distance between the contact point and the bone crest was 5 mm. The animals were sacrificed after 8 weeks. The hemi-mandibles were removed and prepared for analysis. The interimplant bone vasculature of the two groups was studied using scanning electron microscopic images fractal analysis. The fractal dimension (D(f)) was calculated using the box-counting method. Results The values of the D(f) for the blood vessels were significantly higher (P <.05) in the specimens of the group 2 (1.969 +/- 0.169) than the group 1 (1.556 +/- 0.246). Conclusion The presence of more blood vessels in the group 2 is another indication that 3 mm is a preferable distance for contiguous implants than the 2 mm distance. To cite this article:Traini T, Novaes AB, Piattelli A, Papalexiou V, Muglia VA. The relationship between interimplant distances and vascularization of the interimplant bone.Clin. Oral Impl. Res. 21, 2010; 822-829.doi: 10.1111/j.1600-0501.2010.01926.x.

Influence of interimplant distances and placement depth on peri-implant bone remodeling of adjacent and immediately loaded Morse cone connection implants: a histomorphometric study in dogs

Objectives The aim of this study was to histomorphometrically evaluate the influence of interimplant distances (ID) and implant placement depth on bone remodeling around contiguous Morse cone connection implants with `platform-shifting` in a dog model. Material and methods Bilateral mandibular premolars of six dogs were extracted, and after 12 weeks, each dog received 8 implants, four placed 1.5 mm subcrestally (SCL) on one side of the mandible and four placed equicrestally (ECL) on the other side, alternating the ID of 2 and 3 mm. The experimental groups were SCL with IDs of 2 mm (2 SCL) and 3 mm (3 SCL) and ECL with IDs of 2 mm (2 ECL) and 3 mm (3 ECL). Metallic crowns were immediately installed. After 8 weeks, the animals were euthanized and histomorphometric analyses were performed to compare bone remodeling in the groups. Results The SCL groups` indices of crestal bone resorption were significantly lower than those of ECL groups. In addition, the vertical bone resorption around the implants was also numerically inferior in the SCL groups, but without statistical significance. No differences were obtained between the different IDs. All the groups presented similar good levels of bone-to-implant contact and histological bone density. Conclusion The subcrestal placement of contiguous Morse cone connection implants with `platform shifting` was more efficient in preserving the interimplant crestal bone. The IDs of 2 and 3 mm did not affect the bone remodeling significantly under the present conditions. To cite this article:Barros RRM, Novaes AB Jr., Muglia VA, Iezzi G, Piattelli A. Influence of interimplant distances and placement depth on peri-implant bone remodeling of adjacent and immediately loaded Morse cone connection implants: a histomorphometric study in dogs.Clin. Oral Impl. Res. 21, 2010; 371-378.doi: 10.1111/j.1600-0501.2009.01860.x.

Outcome analysis of immediately placed, immediately restored implants in the esthetic area: The clinical relevance of different interimplant distances

Background: The purpose of this study was to compare and evaluate bone and soft tissue levels between immediately placed, immediately restored implants positioned in the esthetic anterior region with different interimplant distances (IID). Methods: Forty-nine patients requiring multiple implant restorations in the anterior regions received 152 implants, which were restored immediately. Periapical radiographs and digital images of 99 interimplant sites were taken at the regular follow-up examinations at 0, 6, 12, and 24 months after surgery. They were digitally recorded and analyzed. The presence of the interproximal papilla was assessed and compared to the distances between the bone crest and the contact point between the natural teeth and the restoration crowns. Results: Implants with an IID <2 mm seemed to lose less bone laterally. When the IID was <2 mm, vertical crestal bone loss was significantly greater than in the group with IID >4 mm. The percentage of the interproximal papilla presence decreased when the distance between the bone crest and the contact point between the two restoration crowns was >6 mm and when two implants were placed at a distance >= 4 mm. Conclusions: To guarantee a better esthetic result in immediately placed, immediately restored implants, the contact point between the two prosthetic crowns should be placed at 3 to 4 mm, and never >6 mm, from the bone peak. Two adjacent implants should be placed at a distance >2 and <4 mm.

INFLUENCE OF INTERIMPLANT DISTANCES AND PLACEMENT DEPTH ON PAPILLA FORMATION AND CRESTAL RESORPTION: A CLINICAL AND RADIOGRAPHIC STUDY IN DOGS

Among the factors that contribute to the papilla formation and crestal bone preservation between contiguous implants, this animal study clinically and radiographically evaluated the interimplant distances (IDs) of 2 and 3 mm and the placement depths of Morse cone connection implants restored with platform switch. Bilateral mandibular premolars of 6 dogs were extracted, and after 12 weeks, the implants were placed. Four experimental groups were constituted: subcrestally with ID of 2 mm (2 SCL) and 3 mm (3 SCL) and crestally with ID of 2 mm (2 CL) and 3 mm (3 CL). Metallic crowns were immediately installed with a distance of 3 mm between the contact point and the bone crest. Eight weeks later, clinical measurements were performed to evaluate papilla formation, and radiographic images were taken to analyze the crestal bone remodeling. The subcrestal groups achieved better levels of papillae formation when compared with the crestal groups, with a significant difference between the 3 SCL and 3 CL groups (P = .026). Radiographically, the crestal bone preservation was also better in the subcrestal groups, with statistically significant differences between the 2SCL and 2CL groups (P = .002) and between the 3SCL and 3CL groups (P = .008). With the present conditions, it could be concluded that subcrestal implant placement had a positive impact on papilla formation and crestal bone preservation, which could favor the esthetic of anterior regions. However, the IDs of 2 and 3 mm did not show significantly different results.

Influence of different catilever extensions and glass or polyamaramid reinforcement fibers on fracture strength of implant-supported temporary

In long-term oral rehabilitation treatments, resistance of provisional crowns is a very important factor, especially in cases of an extensive edentulous distal space. The aim of this laboratorial study was to evaluate an acrylic resin cantilever-type prosthesis regarding the flexural strength of its in-balance portion as a function of its extension variation and reinforcement by two types of fibers (glass and polyaramid), considering that literature is not conclusive on this subject. Each specimen was composed by 3 total crowns at its mesial portion, each one attached to an implant component (abutment), while the distal portion (cantilever) had two crowns. Each specimen was constructed by injecting acrylic resin into a two-part silicone matrix placed on a metallic base. In each specimen, the crowns were fabricated with either acrylic resin (control group) or acrylic resin reinforced by glass (Fibrante, Angelus) or polyaramide (Kevlar 49, Du Pont) fibers. Compression load was applied on the cantilever, in a point located 7, 14 or 21 mm from the distal surface of the nearest crown with abutment, to simulate different extensions. The specimen was fixed on the metallic base and the force was applied until fracture in a universal test machine. Each one of the 9 sub-groups was composed by 10 specimens. Flexural strength means (in kgf) for the distances of 7, 14 and 21 mm were, respectively, 28.07, 8.27 and 6.39 for control group, 31.89, 9.18 and 5.16 for Kevlar 49 and 30.90, 9.31 and 6.86 for Fibrante. Data analysis ANOVA showed statistically significant difference (p<0.05) only regarding cantilever extension. Tukey's test detected significantly higher flexural strength for the 7 mm-distance, followed by 14 and 21 mm. Fracture was complete only on specimens of non-reinforced groups.

Linear dimensional changes in plaster die models using different elastomeric materials

Dental impression is an important step in the preparation of prostheses since it provides the reproduction of anatomic and surface details of teeth and adjacent structures. The objective of this study was to evaluate the linear dimensional alterations in gypsum dies obtained with different elastomeric materials, using a resin coping impression technique with individual shells. A master cast made of stainless steel with fixed prosthesis characteristics with two prepared abutment teeth was used to obtain the impressions. References points (A, B, C, D, E and F) were recorded on the occlusal and buccal surfaces of abutments to register the distances. The impressions were obtained using the following materials: polyether, mercaptan-polysulfide, addition silicone, and condensation silicone. The transfer impressions were made with custom trays and an irreversible hydrocolloid material and were poured with type IV gypsum. The distances between identified points in gypsum dies were measured using an optical microscope and the results were statistically analyzed by ANOVA (p < 0.05) and Tukey's test. The mean of the distances were registered as follows: addition silicone (AB = 13.6 µm, CD=15.0 µm, EF = 14.6 µm, GH=15.2 µm), mercaptan-polysulfide (AB = 36.0 µm, CD = 36.0 µm, EF = 39.6 µm, GH = 40.6 µm), polyether (AB = 35.2 µm, CD = 35.6 µm, EF = 39.4 µm, GH = 41.4 µm) and condensation silicone (AB = 69.2 µm, CD = 71.0 µm, EF = 80.6 µm, GH = 81.2 µm). All of the measurements found in gypsum dies were compared to those of a master cast. The results demonstrated that the addition silicone provides the best stability of the compounds tested, followed by polyether, polysulfide and condensation silicone. No statistical differences were obtained between polyether and mercaptan-polysulfide materials.

Alterações dimensionais do côndilo mandibular em indivíduos de 3 a 20 anos de idade usando tomografia computadorizada de feixe cônico: um estudo preliminar

INTRODUÇÃO: o exame de tomografia computadorizada de feixe cônico (TCFC) oferece excelente representação dos tecidos duros da articulação temporomandibular (ATM). OBJETIVO: investigar as alterações morfológicas do côndilo mandibular, da infância à idade adulta, utilizando a TCFC. MÉTODOS: um estudo transversal foi conduzido envolvendo 36 côndilos de 18 indivíduos com idades variando entre 3 e 20 anos. As imagens dos côndilos foram obtidas por meio do sistema i-CAT e medidas com uma ferramenta do programa específica para ATM, que permite cortes perpendiculares à cabeça do côndilo, com correção individual em função das diferenças angulares de cada um. As maiores distâncias nas vistas lateral e frontal foram consideradas tanto para os côndilos do lado direto como para os do lado esquerdo. RESULTADOS: a dimensão lateral do côndilo mandibular parece ser estabelecida de maneira precoce, sofrendo poucas alterações com o passar dos anos, enquanto a dimensão frontal tende a aumentar. Assimetrias entre o côndilo esquerdo e o direito foram comumente observadas; no entanto, tais diferenças não apresentaram significância estatística para as vistas lateral (P=0,815) e frontal (P=0,374). CONCLUSÕES: os côndilos apresentaram simetria com relação ao tamanho, sendo observado crescimento apenas na dimensão frontal Os resultados sugerem que a TCFC constitui-se numa ferramenta útil na mensuração e avaliação das dimensões condilares.

Evaluation of the maxillary premolar roots dissociation using radiographic holders with conventional and digital radiography

This in vivo study evaluated the dissociation quality of maxillary premolar roots combining variations of vertical and horizontal angulations by using X-ray holders (Rinn -XCP), and made a comparison between two types of intraoral radiography systems - conventional film (Kodak Insight, Rochester, USA) and digital radiography (Kodak RVG 6100, Kodak, Rochester, USA). The study sample was comprised of 20 patients with a total of 20 maxillary premolars that were radiographed, using the paralleling angle technique (GP), with a 20º variation of the horizontal angle (GM) and 25º variation of the horizontal angle combined with 15º vertical angle (GMV). Each image was independently analyzed by two experienced examiners. These examiners assigned a score to the diagnostic capability of root dissociation and the measurement of the distance between the apexes. Statistical data was derived using the Wilcoxon Signed Rank test, Friedman and T test. The means of the measured distances between buccal and lingual root apexes were greater for the GMV, which ranged from 2.3 mm to 3.3 mm. A statistically significant difference was found between GM and GMV when compared to GP with p < 0.01. An established best diagnostic dissociation roots image was found in the GMV. These results support the use of the anterior X-ray holders which offer a better combined deviation (GMV) to dissociate maxillary premolar roots in both radiography systems.

Combination effect of fluoride dentifrices and varnish on deciduous enamel demineralization

The aim of this study was to evaluate the anticaries potential of 500 or 1100 ppm F dentifrices combined with fluoride varnish using a pH-cycling regimen. Seventy primary canines were covered with nail polish, leaving a 4×4 mm window on their buccal surface, and randomly assigned into 7 groups (n = 10): S: sound enamel not submitted to the pH-cycling regimen or treatment; N: negative control, submitted to the pH-cycling regimen without any treatment; D1 and D2: subjected to the pH-cycling regimen and treated twice daily with 1100 or 500 ppm F dentifrice, respectively; VF: fluoride varnish (subjected to F-varnish before and in the middle of the pH-cycling regimen); and VF+D1 and VF+D2. After 10 days, the teeth were sectioned, and enamel demineralization was assessed by cross-sectional hardness at different distances from the dental surface. Data were analyzed using a two-way ANOVA followed by Tukey's test. Dentifrice with 1100 ppm F and the combination of F-varnish with the dentifrices significantly reduced enamel demineralization compared with the negative control (p < 0.05), but the isolated effects of F-varnish and dentifrice with low concentration were not significant (p > 0.05). The effect of combining F-varnish with the dentifrices was not greater than the effect of the dentifrices alone (p < 0.05). The data suggest that the combination of F-varnish with dentifrices containing 500 and 1100 ppm F is not more effective in reducing demineralization in primary teeth than the isolated effect of dentifrice containing 1100 ppm F.