0000000000368405
AUTHOR
José A. Gámez
Global and Local Clustering-Based Regression Models to Forecast Power Consumption in Buildings
The study of energy efficiency in buildings is an active field of research. Modeling and predicting energy related magnitudes leads to analyze electric power consumption and can achieve economical benefits. In this study, classical time series analysis and machine learning techniques, introducing clustering in some models, are applied to predict active power in buildings. The real data acquired corresponds to time, environmental and electrical data of 30 buildings belonging to the University of León (Spain). Firstly, we segmented buildings in terms of their energy consumption using principal component analysis. Afterwards, we applied state of the art machine learning methods and compare bet…
Electron capture activation of the disulfide bond. The role of the asymmetry and electronegativity.
The effects of electron capture on the structure of XSSX' disulfide derivatives in which the substituents attached to the sulfur atoms have different electronegativites have been investigated at different levels of theory, namely DFT, MP2, QCISD and CASSCF/CASPT2. Although it has been generally assumed that electron attachment to disulfide derivatives leads to a systematic and significant activation of the S-S bond, our results show that this is the case only when the substituents X or X' have low electronegativity. Otherwise, the S-S bond in the anion remains practically unperturbed and only the S-X bond is largely activated or even broken, because the extra electron occupies the sigma*(S-…
Two- and three-state conical intersections in the electron capture dissociation of disulfides: The importance of multireference calculations
The SS bond cleavage produced upon electron attachment to disulfides was generally assumed to be an adiabatic process because the added electron occupies the σ*(SS) antibonding orbital. This is clearly the case in the parent HSSH compound, but not necessarily in XSSX′ derivatives, where the substituents X and X′ are different. Through the use of MS-CASPT2 calculations, we have shown that the dissociation of the SS two-center-three-electron bond in these asymmetric XSSX′ compounds requires the interaction of at least two states, in order to localize the extra electron in one of the fragments upon dissociation. This is actually the case for the CH3SSNH2 derivative, where the most favorable di…
Asymmetry and Non-Adiabaticity in Fragmentation of Disulfide Bonds upon Electron Capture
Although it has been generally assumed that electron attachment to disulfide derivatives leads to a systematic and significant activation of the S-S bond, we show, by using [CH(3)SSX] (X = CH(3), NH(2), OH, F) derivatives as model compounds, that this is the case only when the X substituents have low electronegativity. Through the use of MP2, QCI and CASPT2 molecular orbital (MO) methods, we elucidate, for the first time, the mechanisms that lead to unimolecular fragmentation of disulfide derivatives after electron attachment. Our theoretical scrutiny indicates that these mechanisms are more intricate than assumed in previous studies. The most stable products, from a thermodynamic viewpoint…
Comparing ELM Against MLP for Electrical Power Prediction in Buildings
The study of energy efficiency in buildings is an active field of research. Modelling and predicting energy related magnitudes leads to analyse electric power consumption and can achieve economical benefits. In this study, two machine learning techniques are applied to predict active power in buildings. The real data acquired corresponds to time, environmental and electrical data of 30 buildings belonging to the University of Leon (Spain). Firstly, we segmented buildings in terms of their energy consumption using principal component analysis. Afterwards we applied ELM and MLP methods to compare their performance. Models were studied for different variable selections. Our analysis shows that…