Search results for "decomposition"
showing 6 items of 766 documents
Boron Nitride‐supported Sub‐nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study
2017
A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposi- tion of formic acid (HCOOH) to CO2 and H2. The competition between formate (HCOO) and carboxyl (COOH) paths on cata- lytic sites, with different proximities to the support, was stud- ied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate to monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH d…
A theoretical study on the decomposition mechanism of β-propiolactone and β-butyrolactone
1998
Abstract The reaction mechanism associated with the decomposition of β-propiolactone and β-butyrolactone in the gas phase to form carbon dioxide and ethylene or propene, respectively, has been theoretically characterized by using analytical gradients at the B3LYP/6-31G**, B3LYP/6-31++G**, MP2/6-31G** and MP2/6-31++G** calculation levels, as well as by single point calculations at QCISD(T)/6-31++G**//MP2/6-31++G**. A detailed analysis of the results points out that the reaction pathway can be described as an asynchronous concerted process. The geometrical parameters and the components of the transition vector are weakly dependent on the computational method. By applying transition state theo…
Optimal Tree Decompositions Revisited: A Simpler Linear-Time FPT Algorithm
2020
In 1996, Bodlaender showed the celebrated result that an optimal tree decomposition of a graph of bounded treewidth can be found in linear time. The algorithm is based on an algorithm of Bodlaender and Kloks that computes an optimal tree decomposition given a non-optimal tree decomposition of bounded width. Both algorithms, in particular the second, are hardly accessible. We present the second algorithm in a much simpler way in this paper and refer to an extended version for the first. In our description of the second algorithm, we start by explaining how all tree decompositions of subtrees defined by the nodes of the given tree decomposition can be enumerated. We group tree decompositions …
Evidence for the formation of 1,3- and 1,4-dehydrobenzenes in the thermal decomposition of diaryliodonium-carboxylates
1986
Abstract Abstract: Generation of m- and p-benzynes in decomposition of diaryliodonium- 3- and 4-carboxylates is demonstrated by three-phase method.
The Tucker tensor decomposition for data analysis: capabilities and advantages
2022
Tensors are powerful multi-dimensional mathematical objects, that easily embed various data models such as relational, graph, time series, etc. Furthermore, tensor decomposition operators are of great utility to reveal hidden patterns and complex relationships in data. In this article, we propose to study the analytical capabilities of the Tucker decomposition, as well as the differences brought by its major algorithms. We demonstrate these differences through practical examples on several datasets having a ground truth. It is a preliminary work to add the Tucker decomposition to the Tensor Data Model, a model aiming to make tensors data-centric, and to optimize operators in order to enable…
A note on normalization schemes: The case of generalized forecast error variance decompositions
2016
The aim of this paper is to propose new normalization schemes for the values obtained from the generalized forecast error variance decomposition, in order to obtain more reliable net spillover measures. We provide a review of various matrix normalization schemes used in different application domains. The intention is to contribute to the financial econometrics literature aimed at building a bridge between different approaches able to detect spillover effects, such as spatial regressions and network analyses. Considering DGPs characterized by different degrees of correlation and persistence, we show that the popular row normalization scheme proposed by Diebold and Yilmaz (2012), as well as t…