| 1. |
- Martín, M. Elena, et al.
(författare)
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Accelerating QM/MM Calculations by Using the Mean Field Approximation
- 2015
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Ingår i: Quantum Modeling of Complex Molecular Systems. - Cham : Springer. - 9783319216256 - 9783319216263 ; , s. 135-152
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- It is well known that solvents can modify the frequency and intensity of the solute spectral bands, the thermodynamics and kinetics of chemical reactions, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects is quite complicated since the presence of the solvent introduces additional difficulties with respect to the study of analogous problems in gas phase. The mean field approximation (MFA) is used for many of the most employed solvent effect theories as it permits to reduce the computational cost associated to the study of processes in solution. In this chapter we revise the performance of ASEP/MD, a quantum mechanics/molecular mechanics method developed in our laboratory that makes use of this approximation. It permits to combine state of the art calculations of the solute electron distribution with a detailed, microscopic, description of the solvent. As examples of application of the method we study solvent effects on the absorption spectra of some molecules involved in photoisomerization processes of biological systems.
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| 2. |
- Rohringer, N., et al.
(författare)
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Stimulated X-Ray Raman Scattering with Free-Electron Laser Sources
- 2016
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Ingår i: X-Ray Lasers 2014. - Cham : Springer. - 0930-8989. - 9783319195216 - 9783319195209 ; , s. 201-207
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Bokkapitel (refereegranskat)abstract
- Stimulated electronic x-ray Raman scattering is the building block for several proposed x-ray pump probe techniques, that would allow the study of electron dynamics at unprecedented timescales.We present high spectral resolution data on stimulated electronic x-ray Raman scattering in a gas sample of neon using a self-amplified spontaneous emission x-ray free-electron laser. Despite the limited spectral coherence and broad bandwidth of these sources, high-resolution spectra can be obtained by statistical methods, opening the path to coherent stimulated x-ray Raman spectroscopy. An extension of these ideas to molecules and the results of a recent experiment in CO are discussed.
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| 3. |
- Sánchez, C. G., et al.
(författare)
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Liquid products characterization from pyrolysis and gasification : How can it be classified?
- 2015
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Ingår i: Innovative Solutions in Fluid-Particle Systems and Renewable Energy Management. - : IGI Global. - 9781466687127 - 9781466687110 ; , s. 167-198
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- In this chapter there is described a tentative of obtain and characterize pyrolysis liquids from cashew nut shell, using a suggested classification of tars. The large amount of tar definitions and measurement methods, as well as the wide spectrum of organic compounds, makes it almost impossible to capture "tars" with a clear definition. And so, in order to facilitate the study of the evolution of liquid fraction composition, the compounds have been grouped according to their chemical nature, but differently from other works, it was extended the range of compounds in order to evaluate the influence of the reactor parameters in liquid fraction compositions. It is described, as well, the pyrolysis and gasification of cashew nut shell, that has been studied in a laboratory scale reactor. It was quantified and classified the production of liquids (tar) and evaluated the final temperature influence (800, 900 and 1000 °C) and the use of N2 in pyrolysis case, and a mixture of N2 and steam or air in the gasification case. Finally, it is described the identification and quantification of tar compositions, by CG-MS and CG-FID analyzes. Around 50 different compounds have been detected in the liquid fraction obtained, most of them being present at very low concentrations and it is observed that in the pyrolysis and gasification processes, phenol and benzene were the major chemical groups, and this fact agree with others works, presented here in a bibliographic revision.
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| 4. |
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| 5. |
- Guinaldo, M., et al.
(författare)
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Distributed event-based control for non-reliable networks
- 2015
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Ingår i: Asynchronous Control for Networked Systems. - Cham : Springer Publishing Company. - 9783319212982 ; , s. 223-240
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Even though event-based control has been shown to reduce the communication to face the problem of reduced bandwidth, network delays and packet losses can still occur in a distributed network. This chapter presents network protocols to deal with these problems and analyze the performance of different trigger functions in such scenario.
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| 6. |
- Jimenez-Murcia, Susana, et al.
(författare)
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Gambling Habits in Spanish Women : The Social Gambling Questionnaire for Women (SGQW-47), A new screening instrument.
- 2017. - 1
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Ingår i: Gambling disorders in women. - London : Routledge. - 9781315627625 ; , s. 22-34
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Gambling has been a common activity across societies and cultures. To better understand gambling gender differences in Spain it is important to consider cultural aspects as well as the epidemiology of gambling and pathological gambling in this country. However, it is important to highlight that no national epidemiological studies have yet been conducted in Spain as a whole and the estimated prevalence results from regional studies carried out in Catalonia, Andalusia and Galicia. Few studies have explored gender differences and very few have been conducted so far in Spain. When focusing on gambling behavior during treatment, a recent study describes different gambling patterns between the sexes in a Spanish population. Given the low number of studies exploring female gambling behaviors, the aim of the study was to provide a self-report questionnaire to assess responsible gambling behaviors in Spanish females. As for predictors of gambling behavior, low socioeconomic status emerged as the unique socio-demographic factor for problematic gambling.
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| 7. |
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