Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion

Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.

Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates

The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom and 6s5p, for C and O atoms by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaaii (HFR) approach for CH, C(2) and CO molecules. The results obtained with the uncontracted basis sets are compared with values obtained with the standard D95, 6-311G basis sets and with values reported in the literature. The 4s and 6s5p basis sets are enriched with polarization and diffuse functions for atoms of the parent neutral systems and of the enolates anions (cycloheptanone enolate, 2,5-dimethyleyelopentanone enolate, 4-heptanone enolate, and di-isopropyl ketone enolate) from the literature, in order to assess their performance in ab initio molecular calculations, and applied for calculations of electron affinities of the enolates. The calculations were performed at the DFT (BLYP and B3LYP) and HF levels and compared with the corresponding experimental values and with those obtained by using other 6-3 1 + +G((*)) and 6-311 + +G((*)) basis sets from literature. For the enolates studied, the differences between the electron affinities obtained with GCHF basis sets, at the B3LYP level, and the experimental values are -0.001, -0,014, -0.001, and -0.001 eV. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion

Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion. The 16s, 16s 10p, and 24s17p13d GTF basis sets were contracted to [4s] for H atom, [6s4p], and [9s6p3d] for O2- and Cr3+, respectively, by Dunning's scheme. For Cr3+, the [9s6p3d] basis set was enriched with f polarization function and used in combination com [4s] and [6s4p] in the study of our interest. The results obtained in this report show that the contracted GTF basis sets used are a useful alternative for the theoretical interpretation of Raman spectrum of hexaaquachromium(III) ion and that GCHF method is an effective alternative to selection of GTF basis sets for theoretical study of vibrational properties of poliatomic species. © 2003 Elsevier Science B.V. All rights reserved.

Preliminary core sets of measures for disease activity and damage assessment in juvenile systemic lupus erythematosus and juvenile dermatomyositis

Objective. To identify preliminary core sets of outcome variables for disease activity and damage assessment in juvenile systemic lupus erythematosus (JSLE) and juvenile dermatomyositis (JDM). Methods. Two questionnaire surveys were mailed to 267 physicians from 46 different countries asking each member to select and rank the response variables used when assessing clinical response in patients with JSLE or JDM. Next, 40 paediatric rheumatologists from 34 countries met and, using the nominal group technique, selected the domains to be included in the disease activity and damage core sets for JSLE and JDM. Results. A total of 41 response variables for JSLE and 37 response variables for JDM were selected and ranked through the questionnaire surveys. In the consensus conference, domains selected for both JSLE and JDM activity or damage core sets included the physician and parent/patient subjective assessments and a global score tool. Domains specific for JSLE activity were the immunological tests and the kidney function parameters. Concerning JDM, functional ability and muscle strength assessments were indicated for both activity and damage core sets, whereas serum muscle enzymes were included only in the activity core set. A specific paediatric domain called 'growth and development' was introduced in the disease damage core set for both diseases and the evaluation of health-related quality of life was advised in order to capture the influence of the disease on the patient lifestyle. Conclusions. We developed preliminary core sets of measures for disease activity and damage assessment in JSLE and JDM. The prospective validation of the core sets is in progress.

Evaluation of temporomandibular joint noise in partially edentulous patients.

In order to evaluate the presence of TMD (temporomandibular disorder), dissatisfaction related to the use of removable partial dentures (RPD) and the effect of the treatment on temporomandibular joint noises, 13 female patients with Kennedy class I and II mandibular arch were selected. Another 13 young, asymptomatic, dentate patients, also female, were used as reference. After four years, 38.4% were found to have a moderate or severe degree of TMD. Over the four years, the degree of TMD increased in 46.15% of the patients, was not affected in 20.07%, while in 15.38% it decreased or the patients remained free from signs and symptoms. About 30% of the patients at the second year and 46% after the fourth year, had complaints regarding retention and stability. It was concluded that there is no relationship between TMD and the condition of partially edentulous Kennedy class I and II, but patient dissatisfaction increased after the second year and temporomandibular joint noise was reduced significantly with the replacement of the teeth.

Hydrogen oxidation on ordered intermetallic phases of platinum and tin - A combined experimental and theoretical study

Hydrogen oxidation on the surfaces of the intermetallic compounds Pt 3Sn, PtSn and PtSn2 has been studied by the rotating disc electrode technique. Pt3Sn and PtSn were found to be good catalysts, about as good as Pt, while PtSn2 was inactive over the investigated range of potentials. Underpotential deposition of hydrogen is observed only on Pt3Sn. These results are explained by theoretical calculations based on a theory developed within our own group, and by density functional theory. © 2012 Elsevier B.V.

Why is it so difficult to identify a single indicator of water stress in plants? A proposal for a multivariate analysis to assess emergent properties

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Egocentric speech in the works of Vygotsky and Piaget: educational implications and representations by teachers

This paper presents an applied qualitative and quantitative study and seeks to understand egocentric speech according to Vygotsky and Piaget and, through a literature review, the educational implications of Vygotsky and Piaget’s ideas. Additionally, the representations of these ideas by fifteen teachers of basic education are investigated. It is important to understand egocentric speech in Vygotsky and Piaget. Despite the differences in how they conceive its nature, functions and implications, for both, egocentric speech is intrinsically linked to and facilitates our understanding of child development. Regarding the representation of teachers who criticized children who used egocentric language, when teachers established any negative consequences of such language, they attributed it to the affective and moral aspects as well as to cognition. However, their approach was more practically oriented than those found in the psychological theories addressed. Therefore, this study aids in understanding the limits and scope of teacher-training courses.

Zero sets of bivariate Hermite polynomials

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Orthogonality relations and supercharacter formulas of U(m vertical bar n) representations

In this paper we obtain the orthogonality relations for the supergroup U(m|n), which are remarkably different from the ones for the U(N) case. We extend our results for ordinary representations, obtained some time ago, to the case of complex conjugated and mixed representations. Our results are expressed in terms of the Young tableaux notation for irreducible representations. We use the supersymmetric Harish-Chandra-Itzykson-Zuber integral and the character expansion technique as mathematical tools for deriving these relations. As a byproduct we also obtain closed expressions for the supercharacters and dimensions of some particular irreducible U(m|n) representations. A new way of labeling the U(m|n) irreducible representations in terms of m + n numbers is proposed. Finally, as a corollary of our results, new identities among the dimensions of the irreducible representations of the unitary group U(N) are presented. © 1997 American Institute of Physics.

Alternative Intrabladder Manometry Technique for the Indirect Measurement of Intra-abdominal Pressure in Horses

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Extraction of Building Roof Contours From LiDAR Data Using a Markov-Random-Field-Based Approach

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Evaluation of the Cartographic Communication Performance of a Route Guidance and Navigation System

This study evaluates the influence of different cartographic representations of in-car navigation systems on visual demand, subjective preference, and navigational error. It takes into account the type and complexity of the representation, maneuvering complexity, road layout, and driver gender. A group of 28 drivers (14 male and 14 female) participated in this experiment which was performed in a low-cost driving simulator. The tests were performed on a limited number of instances for each type of representation, and their purpose was to carry out a preliminary assessment and provide future avenues for further studies. Data collected for the visual demand study were analyzed using non-parametric statistical analyses. Results confirmed previous research that showed that different levels of design complexity significantly influence visual demand. Non-grid-like road networks, for example, influence significantly visual demand and navigational error. An analysis of simple maneuvers on a grid-like road network showed that static and blinking arrows did not present significant differences. From the set of representations analyzed to assess visual demand, both arrows were equally efficient. From a gender perspective, women seem to took at the display more than men, but this factor was not significant. With respect to subjective preferences, drivers prefer representations with mimetic landmarks when they perform straight-ahead tasks. For maneuvering tasks, landmarks in a perspective model created higher visual demands.

The Quasi-lattice of Indiscernible Elements

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)