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Determination of conduction and valence band electronic structure of anatase and rutile TiO 2

SZLACHETKO, JAKUB ; MICHALOW-MAUKE, KATARZYNA ; NACHTEGAAL, MAARTEN ; SÁ, JACINTO

In: Journal of Chemical Sciences, 2014, vol. 126, no. 2, p. 511-515

DFT investigation of methane metathesis with L2AnCH3 actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu)

Talbi-Ingrachen, Fazia ; Talbi, Fatiha ; Kias, Farida ; Elkechai, Aziz ; Boucekkine, Abdou ; Daul, Claude

In: Computational and Theoretical Chemistry, 2018, vol. 1138, p. 123–134

In order to understand the catalytic activity of the actinide complexes L2AnCH3 (An = Ac, Th, Pa, U, Np and Pu; L = Cl, Cp and Cp∗) towards the activation of the CH bond of methane, relativistic ZORA/DFT investigations have been carried out. The results obtained from Linear Transit (LT) and Intrinsic Reaction Coordinate (IRC) calculations show that the mechanism involved in these...

Effect of Nb doping on structural, optical and photocatalytic properties of flame-made TiO2 nanopowder

Michalow, Katarzyna ; Flak, Dorota ; Heel, Andre ; Parlinska-Wojtan, Magdalena ; Rekas, Mieczyslaw ; Graule, Thomas

In: Environmental Science and Pollution Research, 2012, vol. 19, no. 9, p. 3696-3708

Calcium-free Solid Solutions in the System Ba7F12Cl2−xBrx (x<1.5), a Single-component White Phosphor Host

Penhouet, T. ; Hagemann, H. ; Kubel, F. ; Rief, A.

In: Journal of Chemical Crystallography, 2007, vol. 37, no. 7, p. 469-472

Brillouin distributed time-domain sensing in optical fibers: state of the art and perspectives

Thévenaz, Luc

In: Frontiers of Optoelectronics in China, 2010, vol. 3, no. 1, p. 13-21

Anomalous anisotropic exciton temperature dependence in rutile ${\mathrm{TiO}}_{2}$

Baldini, Edoardo ; Dominguez, Adriel ; Chiodo, Letizia ; Sheveleva, Evgeniia ; Yazdi-Rizi, Meghdad ; Bernhard, Christian ; Rubio, Angel ; Chergui, and Majed

In: Physical Review B, 2017, vol. 96, no. 4, p. 041204

Elucidating the details of electron-phonon coupling in semiconductors and insulators is a topic of pivotal interest, as it governs the transport mechanisms and is responsible for various phenomena such as spectral-weight transfers to phonon sidebands and self-trapping. Here, we investigate the influence of the electron-phonon interaction on the excitonic peaks of rutile TiO2, revealing a strong...

The effect of annealing temperature on the structural, optical, and electrical properties of CdS films

Metin, Hulya ; Ari, Mehmet ; Erat, Selma ; Durmuş, Semra ; Bozoklu, Mehmet ; Braun, Artur

In: Journal of Materials Research, 2010, vol. 25, no. 1, p. 189-196

Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

Ramanantoanina, Harry ; Sahnoun, Mohammed ; Barbiero, Andrea ; Ferbinteanu, Marilena ; Cimpoesu, Fanica

In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 28, p. 18547–18557

Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic...

Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba₂MWO₆ (M = Mg, Ni, Zn)

Sahnoun, Omar ; Bouhani-Benziane, H. ; Sahnoun, Mohammed ; Driz, Mohamed ; Daul, Claude A.

In: Computational Materials Science, 2013, vol. 77, p. 316–321

The structural and electronic properties of the double perovskite Ba₂MWO₆ with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we...

Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides

Bouhemadou, A. ; Khenata, R. ; Zegrar, F. ; Sahnoun, Mohammed ; Baltache, H. ; Resha, A. H.

In: Computational Materials Science, 2006, vol. 38, no. 2, p. 263-270