Accurate ab initio calculations including basis set limit (BSL) extrapolations, removal of intramolecular basis set superposition error (BSSE), solvent effect corrections, and thermal effects have been carried out to compare the structure and the anomeric and exo-anomeric effect in 2-methoxytetrahydropyran and 2-methoxythiane. The effect of intramolecular BSSE on the energetics was outlined for...

The aim of this study is decomposition of the changes in energy consumption with emphasizing the structural changes in Iran during 2001-2011 using Input- Output Structural Decomposition Analysis (I_O SDA). Structural changes in this study represent the changes in structure of intermediate input in sectors and also changes in structure of final demand categories. Structural changes in intermedia...

Ethyl diazoacetate (EDA) is one of the most prominent diazo reagents. It is frequently used in metal-carbene-type reactions. However, EDA can also be used as a nucleophile under base catalysis. Whilst the addition of EDA to aldehydes can be performed using organic bases, the addition of EDA to other carbonyl electrophiles requires the use of organometallics such as lithium diisopropylamide (LDA...

Multivariate Gaussian models are widely adopted in continuous Estimation of Distribution Algorithms (EDAs), and covariance matrix plays the essential role in guiding the evolution. In this paper, we propose a new framework for Multivariate Gaussian based EDAs (MGEDAs), named Eigen Decomposition EDA (ED-EDA). Unlike classical EDAs, ED-EDA focuses on eigen analysis of the covariance matrix, and i...

Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package and the other is natural EDA (NEDA) based in the General Atomic and Molecular Electronic Structur...

In this work, the tuneability of the π acceptor or donor properties of a set of N-heterocyclic carbenes (NHCs) with a wide spectrum of electronic characteristics is established by means of density functional theory and energy decomposition analysis (EDA) tools. Even though the main orbital interaction contribution to the NHC coordination is the σ donation, a significant contribution of the π in...

the paper presents an analysis of both energy intensity and energy demand for the italianindustrial sector. the aim of the paper is twofold: making a decomposition of energy intensity at the aggregate level and modeling energy demand at the firm level. the decomposition of energy intensity shows different patterns for the different sub-sectors in the period of interest. in the micro approach, p...

The metal-ligand, M-L, bonding situation in cyclic trinuclear complexes, CTCs, of copper(I), silver(I), and gold(I) was investigated in terms of the energy decomposition analysis (EDA-NOCV) and natural bond orbitals (NBOs). The anisotropy of the induced current density (ACID) and magnetic response were employed to evaluate the effect of electronic conjugation and metal-metal interactions in CTC...