Search results for "methods"
showing 10 items of 4526 documents
Seeking the Holy Grail: robust chronologies from archaeology and radiocarbon dating combined
2018
The strengths of formal Bayesian chronological modelling are restated, combining as it does knowledge of the archaeology with the radiocarbon dating of carefully chosen samples of known taphonomy in association with diagnostic material culture. The risks of dating bone samples are reviewed, along with a brief history of the development of approaches to the radiocarbon dating of bone. In reply to Strien (2017), selected topics concerned with the emergence and aftermath of the LBK are discussed, as well as the early Vinča, Ražište and Hinkelstein sequences. The need for rigour in an approach which combines archaeology and radiocarbon dating is underlined.
Bayesian hierarchical nonlinear modelling of intra-abdominal volume during pneumoperitoneum for laparoscopic surgery
2021
Laparoscopy is an operation carried out in the abdomen or pelvis through small incisions with external visual control by a camera. This technique needs the abdomen to be insufflated with carbon dioxide to obtain a working space for surgical instruments' manipulation. Identifying the critical point at which insufflation should be limited is crucial to maximizing surgical working space and minimizing injurious effects. Bayesian nonlinear growth mixed-effects models are applied to data coming from a repeated measures design. This study allows to assess the relationship between the insufflation pressure and the intra--abdominal volume.
School Bullying Through Graphic Vignettes : Developing a New Arts-Based Method to Study a Sensitive Topic
2020
The purpose of this study was to develop a new arts-based measure assessing school bullying and to test it within a pilot study involving 19 schoolchildren (mean age = 15.4; range = 1.00). The researchers designed the new methodological tool (referred to as graphic vignettes) as a set of incomplete comic strips, which participants were asked to complete in a creative way. Researchers then invited participants to engage in follow-up interviews using completed comic strips as individualized interview prompts. The authors detail the design and administration of the graphic vignettes and discuss their efficacy, limitations, and potential applications. The researchers argue that studies on sensi…
Evaluation of multiple-scattering contribution in extended X-ray absorption fine structure for MO4 and MO6 clusters
1994
Abstract We present a theoretical ab initio evaluation of the multiple-scattering contribution in the extended X-ray absorption fine structure for MO4 and MO6 clusters with M = Mg, Ca, Mn, Zn, Se, Sr, Mo, Ag, Te, Ba, Nd, Tb, W, Au or Bi. The dependence of the multiple-scattering signal on the absorber type, the photoelectron angular momentum and the local distortion is discussed. It is shown that the multiple-scattering contribution is significant in the photoelectron wave-vector range up to 6–7 A−1 and strongly depends on both the path geometry and the atomic species involved in the scattering process.
Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation
2021
The very wide range of applications of LTA zeolites, including the storage of tritiated water, implies that a detailed and accurate atomic-scale description of the adsorption processes taking place in their structure is crucial. To unravel with an unprecedented accuracy the mechanisms behind the water filling in NaA, we have conducted a systematic ab initio molecular dynamics investigation. Two LTA structural models, the conventional Z4A and the reduced one ZK4, have been used for static and dynamic ab initio calculations, respectively. After assessing this reduced model with comparative static DFT calculations, we start the filling of the α and β cages by water, molecule by molecule. This …
Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Computer simulations by means of hybrid density functional calculations and ab…
2005
AbstractAb initio calculations based on density functional theory (DFT) have been used to study the energetics, fully relaxed structure, charge redistribution, and electronic density of states of adsorbed atomic and molecular oxygen on defectless unreconstructed SrO- and TiO2-terminated SrTiO3(001) surfaces. Exchange-correlation functional applied within DFT contains a “hybrid” of the non-local Hartree–Fock exchange, DFT exchange, and generalized gradient approximation correlation functionals. The calculations are performed on periodically repeated systems (two-dimensional slabs) large enough for the adsorbed species to be treated as isolated. We find substantial binding energies of up to 1…
Approximation algorithm for constrained coupled-tasks scheduling problem
2014
International audience; We tackle the makespan minimization coupled-tasks problem in presence of compatibility constraints. In particular, we focus on stretched coupled-tasks, i.e. coupled-tasks having the same sub-tasks execution time and idle time duration. In such context, we propose some complexity results according to several parameters and we design an efficient polynomial-time approximation algorithm.
Synthesis of Optically Pure Arylamine Derivatives by Using the Bucherer Reaction
2017
The Bucherer reaction is a common pathway for the conversion of 1- and 2-naphthols into the corresponding 1- or 2-naphthylamines, respectively. Mostly, only singular examples for its preparative use are reported since this particular transformation seems to be very sensitive to the reaction conditions. By choosing different phenolic substrates and chiral amines, we were able to prepare a broad scope of optically pure arylamines using this type of reaction. In contrast to alternative methods forming C−N aryl bonds such as Buchwald-Hartwig or Chan-Lam cross-coupling reactions, no palladium or copper catalysts are required. The use of water as solvent and the easily available starting material…
Electrifying Organic Synthesis
2018
Abstract The direct synthetic organic use of electricity is currently experiencing a renaissance. More synthetically oriented laboratories working in this area are exploiting both novel and more traditional concepts, paving the way to broader applications of this niche technology. As only electrons serve as reagents, the generation of reagent waste is efficiently avoided. Moreover, stoichiometric reagents can be regenerated and allow a transformation to be conducted in an electrocatalytic fashion. However, the application of electroorganic transformations is more than minimizing the waste footprint, it rather gives rise to inherently safe processes, reduces the number of steps of many synth…
Ab initio study on the mechanism of the atmospheric reaction OH + O3--HO2 + O2.
2003
The atmospheric reaction (1) OH + O 3 → + O 2 was investigated theoretically by using MP2, QCISD, QCISD(T), and CCSD(T) methods with various basis sets. At the highest level of theory, namely, QCISD, the reaction is direct, with only one transition state between reactants and products. However, at the MP2 level, the reaction proceeds through a two-step mechanism and shows two transition states, TS1 and TS2, separated by an intermediate, Int. The different methodologies employed in this paper consistently predict the barrier height of reaction (1) to be within the range 2.16 - 5.11 kcal mol -1 , somewhat higher than the experimental value of 2.0 kcal mol -1 .