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Electronic structure of first and second row atoms under harmonic confinement
(Wiley, 2020)
Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
A systematic electronic structure study of the O–O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical
(Springer New York LLC, 2018)
© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. Hydroxyl radical reduction and peroxide bond breaking in hydrogen peroxide are reactions involved in various processes such as the Fenton reaction, which has ...
Image effects in transport at metal-molecule interfaces
(American Institute of Physics, 2015)
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the ...
Bilayer graphene under pressure: Electron-hole symmetry breaking, valley Hall effect, and Landau levels
(Amer Physical Soc, 2016)
The electronic structure of bilayer graphene under pressure develops very interesting features with an enhancement of the trigonal warping and a splitting of the parabolic touching bands at the K point of the reciprocal ...
SoC control for improved battery life and throughput performance under VST-TDMA
(IEEE, 2017)
Energy independence is a wireless device quality that demands the utmost exigency. Energy harvesting devices (EHD) alleviate the energy constraints demanded by these nodes and with the use of protocols, such as variable ...
Energetics and electronic properties of interstitial chlorine in CdTe
(Wiley, 2018)
The role of interstitial chlorine in the electronic properties of CdTe isaddressed by density functional theory calculations including hybrid func-tionals and large unit cells. The stability and diffusion energy barriers ...
Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye sensitized solar cells (DSSC). A quantum chemistry study
(Royal Society of Chemistry, 2017)
Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-phenyl)-10-4-dimethylaminophenylethynyl-20-4-carboxy ...
Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells†
(Royal Society of Chemistry, 2016)
Solar power is a strong alternative to the currently used fossil fuels in order to satisfy the world's energy needs. Among them, dye-sensitized solar cells (DSSC) represent a low-cost option. Efficient and cheap dyes are ...
Self-compensation in phosphorus-doped CdTe
(American Physical Society, 2017)
We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defect states of several P-related point defects susceptible to cause self-compensation are ...
Theoretical exploration of the forces governing the interaction between gold–phthalocyanine and gold surface clusters
(Royal Society of Chemistry, 2020)
Here we aim to explore the nature of the forces governing the adsorption of gold-phthalocyanine on gold substrates. For this, we designed computational models of metal-free phthalocyanine and gold-phthalocyanine deposited ...