Search results for "methods"
showing 10 items of 4526 documents
Study of published articles on management accounting in Brazil and Spain
2013
En las últimas décadas, se han producido cambios importantes en la contabilidad de gestión con la inclusión de nuevos temas y métodos de investigación, revistas exclusivas y, en especial, estudios con perspectivas multidisciplinarias. Estos cambios se han detectado con estudios divulgados en publicaciones de revistas importantes. En este contexto surge la siguiente pregunta de investigación: ¿Cuál es el perfil de las investigaciones a respecto de la contabilidad de gestión en España y Brasil? Así, el objetivo del presente trabajo es identificar y analizar los temas y métodos de investigación aplicados en los estudios de contabilidad de gestión en España y Brasil, presentar cómo esas investi…
Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-refere…
2012
International audience; Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N(2D) + CH4 reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 +/- 0.84 kJ mol-1…
Application of deep convolutional neural networks for the detection of anthracnose in olives using VIS/NIR hyperspectral images
2021
Anthracnose is one of the primary diseases that affect olive production before and after harvest, causing severe damage and economic losses. The objective of this work is to detect this disease in the early stages, using hyperspectral images and advanced modelling techniques of Deep Learning (DL) and convolutional neural networks (CNN). The olives were artificially inoculated with the fungus. Hyperspectral images (450–1050 nm) of each olive were acquired until visual symptoms of the disease were observed, in some cases up to 9 days. The olives were classified into two classes: control, inoculated with water, and fungi composed of olives inoculated with the fungus. The ResNet101 architecture…
Application of deep convolutional neural networks for the detection of anthracnose in olives using VIS/NIR hyperspectral images
2021
Abstract Anthracnose is one of the primary diseases that affect olive production before and after harvest, causing severe damage and economic losses. The objective of this work is to detect this disease in the early stages, using hyperspectral images and advanced modelling techniques of Deep Learning (DL) and convolutional neural networks (CNN). The olives were artificially inoculated with the fungus. Hyperspectral images (450–1050 nm) of each olive were acquired until visual symptoms of the disease were observed, in some cases up to 9 days. The olives were classified into two classes: control, inoculated with water, and fungi composed of olives inoculated with the fungus. The ResNet101 arc…
Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.
2002
Geometry optimization and GIAO (gauge including atomic orbitals) 1 3 C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpretation of experimental NMR data. Parameters related to linear correlation plots of computed versus experimental 1 3 C NMR chemical shifts for fourteen low-polar natural products, containing 10-20 carbon atoms, were employed to assess the reliability of the proposed structures. A comparison with the hybrid B3LYP method was carried out to evaluate electron correlation contributions to the calculatio…
BCG Mass Evolution in Cosmological Hydro-Simulations
2018
We analyze the stellar growth of Brightest Cluster Galaxies (BCGs) produced by cosmological zoom-in hydrodynamical simulations of the formation of massive galaxy clusters. The evolution of the stellar mass content is studied considering different apertures, and tracking backwards either the main progenitor of the $z=0$ BCG or that of the cluster hosting the BCG at $z=0$. Both methods lead to similar results up to $z \simeq 1.5$. The simulated BCGs masses at $z=0$ are in agreement with recent observations. In the redshift interval from $z=1$ to $z=0$ we find growth factors 1.3, 1.6 and 3.6 for stellar masses within 30kpc, 50kpc and 10% of $R_{500}$ respectively. The first two factors, and in…
Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies
2008
Abstract Me/LiX nanocomposites (Me – transition metal and X = F or O) exhibit extra lithium storage, with pseudo-capacitive behavior and high-rate performance. While LiX surface layers or the interfacial core serves as hosts for extra Li, atoms of contacting transition metal serve as electron sinks, depending on Me electronegativity. To verify the mechanism, we have performed comparative DFT-LCAO calculations on the polar Ti|Li|Li2O(111) and non-polar Cu|Li|LiF(001) interfaces with extra Li atoms inserted inside both 2D interfaces, gradually changing their concentration. Theoretical calculations confirm validity of this interfacial model for explanation of the extra storage capacity at low …
Enhanced lithium storage and chemical diffusion in metal-LiF nanocomposites: Experimental and theoretical results
2007
An extra storage of Li has been observed experimentally at low potential in Me/LiF nanocomposites where Me refers to transition metals such as Cu, Co, etc., with a pseudocapacitive behavior characterized by a high rate performance. To understand the mechanistic details of the lithium storage anomaly, we have performed comparative ab initio calculations on the atomic and electronic structure of the nonpolar Cu/ LiF001 and model Li/ LiF001 interfaces. For this aim, we inserted extra Li atoms at several possible sites of the periodic two-dimensional Me/LiF Me= Cu, Li interfaces. The energetically most favorable site for extra Li atom is
Nanopattern Evolution in Block Copolymer Films: Experiment, Simulations and Challenges
2010
The present contribution reviews novel insights into block copolymer phase behavior and nanostructure formation in confined geometries. We focus on state-of-the-art experimental and theoretical progress in this area, with an emphasis on characterization methods and techniques that provide a quantitative framework for fundamental analysis. We discuss and compare basic system parameters that are readily controlled in simulations and in experiments, and present comparative stud- ies of increasing degree of complexity concerning the phase behavior and ordering dynamics of cylinder- and lamella-forming block copolymers in thin films.
Electrochemically Controlled Ion Dynamics in Porphyrin Nanostructures
2020
peer-reviewed The full text of this article will not be available in ULIR until the embargo expires on the 22/07/2021 The dynamics of ion intercalation into solid matrices influences the performance of key components in most energy storage devices (Li-ion batteries, supercapacitors, fuel cells, etc.). Electrochemical methods provide key information on the thermodynamics and kinetics of these ion-transfer processes but are restricted to matrices supported on electronically conductive substrates. In this article, the electrified liquid|liquid interface is introduced as an ideal platform to probe the thermodynamics and kinetics of reversible ion intercalation with nonelectronically active matr…