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Here, we design a novel class of Janus structures PbXY(X,Y = F, Cl, Br, I) and propose it for the solar mediated photocatalytic water splitting hydrogen production as well as for the photovoltaic solarcell applications. Charge analysis shows that cov
Externí odkaz:
http://arxiv.org/abs/2312.04122
Autor:
B, Sruthil Lal S., Lokamani, Ramakrishna, Kushal, Cangi, Attila, Murali, D, Posselt, Matthias, Devi, Assa Aravindh Sasikala, Sharan, Alok
Electron dynamics of anatase TiO$_2$ under the influence of ultrashort and intense laser field is studied using the real-time time-dependent density functional theory (TDDFT). Our findings demonstrate the effectiveness of TDDFT calculations in modeli
Externí odkaz:
http://arxiv.org/abs/2306.17554
Introduction Since its development by Al Wolf and colleagues in the 1970s1, [11C]cyanide has been a useful synthon for a wide variety of reactions, most notably those producing [1-11C]-labeled amino acids2. However, despite its position as rote gas-p
Externí odkaz:
https://hzdr.qucosa.de/id/qucosa%3A22279
https://hzdr.qucosa.de/api/qucosa%3A22279/attachment/ATT-0/
https://hzdr.qucosa.de/api/qucosa%3A22279/attachment/ATT-0/
Introduction Since its development by Al Wolf and colleagues in the 1970s1, [11C]cyanide has been a useful synthon for a wide variety of reactions, most notably those producing [1-11C]-labeled amino acids2. However, despite its position as rote gas-p
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified version of
Externí odkaz:
http://arxiv.org/abs/2112.03027
Publikováno v:
In Computational Materials Science July 2024 243
Autor:
Pal, Subhajit, Muthukrishnan, S., Sadhukhan, Banasree, N. V, Sarath, Murali, D., Murugavel, Pattukkannu
Publikováno v:
Journal of Applied Physics 129, 084106 (2021)
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with multiphas
Externí odkaz:
http://arxiv.org/abs/2104.03134
Akademický článek
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BaZrO3 exhibits excellent proton conductivity and good high-temperature stability. It is therefore a promising electrolyte material for solid oxide fuel cells. The stability of BaZrO3 at high temperatures is generally explained by the low diffusivity
Externí odkaz:
http://arxiv.org/abs/1704.02243
Publikováno v:
Computational Materials Science 127 (2017) 284-294
Although many processes of nanostructure evolution in solids occur at elevated temperatures, basic data obtained from ground state energetics are used in the modeling of these phenomena. In order to illustrate the effect of phonon and electron excita
Externí odkaz:
http://arxiv.org/abs/1608.00720