Search results for " set"
showing 10 items of 2095 documents
Vibrational spectra and DFT calculations of PPV-oligomers
2003
The first two members of the p-phenylenevinylene- oligomer family (i. e. 1, 4-distyrylbenzene [DSB] and 4, 4'-distyrylstilbene [DSS]) were synthesized and their infrared and Raman spectra recorded and empirically assigned. Molecular geometries were optimized for the planar point group (C2h) by the density functional theory (DFT) method using the B3LYP functional and 6-31G* basis set. Calculations of vibrational spectra, including intensities, were carried out subsequently using the DFT method with the same basis set and linear scaling was applied. Calculated vibrational wavenumbers are in a fair agreement with our own experimental spectra. In order to explore changes in vibrational dynamics…
MCSCF determination of the KO molecule ground state.
1992
Abstract Ab initio calculations at the MC/CASSCF level are used to determine in an accurate way the nature and position of the ground state of the KO molecule. The characteristic 2 Π and 2 Σ + alkali monoxide ionic states show a theoretical energy separation of about 0.04 eV, which produces opposite results by authors in favour of one or the other symmetry. We test the basis set dependence and active space dependence of the calculated energetical ordering of both states, with an extensive study of the active orbitais selection; the results show a ground state of 2 Σ + symmetry.
Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO…
2002
Ab initio calculations at the Hartree-Fock level with full-geometry optimization using the 6-31G(d) basis set, and GIAO (gauge including atomic orbitals) 1 3 C NMR chemical shifts, are presented here as a support in the study of the stereochemistry of low-polar organic compounds having an openchain structure. Four linear stereoisomers, fragments of a natural product previously characterized by experimental 1 3 C NMR spectra, which possesses three stereogenic centers, 11 carbon atoms, and 38 atoms in total, were considered. Conformational searches, by empirical force-field molecular dynamics, pointed out the existence of 8-13 relevant conformers per stereoisomer. Thermochemical calculations …
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
2012
Abstract The solvent dependence of harmonic and anharmonic vibrational wavenumbers of water, formaldehyde and formamide was studied using the B3LYP method. The results obtained with the hierarchy of Jensen's polarization-consistent basis sets were fitted with two-parameter formula toward the B3LYP Kohn–Sham complete basis set (CBS) limit. Anharmonic corrections have been obtained by a second order perturbation treatment (VPT2) and vibrational configuration interaction (VCI) method. The solvent environment was treated according to the self-consistent reaction field polarizable continuum model (SCRF PCM) approach.
La produzione libertina di François-Antoine Chevrier
Il cantiere nel Settecento
2012
Il contributo analizza e approfondisce la vicenda progettuale e costruttiva relativa ai differenti interventi settecenteschi della chiesa di San Domenico a Palermo(l'attribuzione del progetto della facciata e il suo completamento,i progetti per i campanili, per la piazza dell'Immacolata, e per gli altari interni),fornendo chiarimenti rispetto agli studi precedenti, specificando la corretta cronologia e i progettisti, oltre che le dinamiche di cantiere e i riferimenti formali e relazionando questi ultimi alla coeva produzione italiana ed europea.
Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers
1998
Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.
A practical approach to improve the statistical performance of surface water monitoring networks
2019
The representativeness of aquatic ecosystem monitoring and the precision of the assessment results are of high importance when implementing the EU’s Water Framework Directive that aims to secure a good status of waterbodies in Europe. However, adapting monitoring designs to answer the objectives and allocating the sampling resources effectively are seldom practiced. Here, we present a practical solution how the sampling effort could be re-allocated without decreasing the precision and confidence of status class assignment. For demonstrating this, we used a large data set of 272 intensively monitored Finnish lake, coastal, and river waterbodies utilizing an existing framework for quantifying…
The Role of the Brand on Choice Overload
2019
Current research on choice overload has been mainly conducted with choice options not associated with specific brands. This study investigates whether the presence of brand names in the choice set affects the occurrence of choice overload. Across four studies, we find that when choosing among an overabundance of alternatives, participants express more positive feelings (i.e., higher satisfaction/confidence, lower regret and difficulty) when all the options of the choice set are associated with familiar brands, rather than unfamiliar brands or no brand at all. We also find that choice overload only appears in the absence of brand names, but disappears when all options contain brand names—eit…
A computer program suitable for analysis of choice of categories in biomedical data recognition problems.
1980
The optimum choice of categories in problems of medical data recognition is governed by the choice of categories, the selection of appropriate features, and by the choice of a loss function. Under these circumstances it is often difficult to find out the suitable classification scheme. The computer program described here serves for the design of the optimum recognition procedure. The Bayes rule is used as decision rule. A criterion for the comparison of different choice of categories is given. The program can be performed after estimation of the underlying prior probabilities and the conditional densities obtained from a training set, and before testing the decision rule with real data.