Search Results - "Rérat, M"

Computational analysis of strain-induced electronic and optical properties of Zn3As2 by Kaur, M., Sharma, G., Rérat, M., Joshi, K. B.

“…In this article, strain-induced electronic and optical properties of Zn 3 As 2 are assessed applying linear combination of atomic orbitals method under the…”
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Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO2 (110) surface: A first‐principles study by Bouchelarem, N, Bouamra, F, Derbal, M, Rérat, M

“…Structural, electronic, and thermoelectric properties of bridging OHb and terminal OHt groups adsorbed on stoichiometric SnO2 (110) surfaces have been…”
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First-principles calculations to investigate structural, electronic, optical and elastic properties of α-Ca3N2 by Meena, P., Kaur, M., Kabra, K., Rérat, M., Sharma, G.

“…The optoelectronic industry, which has become a cornerstone, requires a semiconductor compound to function as a sustainable and green energy source. In this…”
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Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods by Dovesi, R, Kirtman, B, Maschio, L, Maul, J, Pascale, F, Rérat, M

“…Three alternative strategies for the calculation of the IR intensity of crystalline systems, as determined by Born charges, have been implemented in the…”
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The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations by Erba, A, Ferrabone, M, Baima, J, Orlando, R, Rérat, M, Dovesi, R

“…The vibration spectrum of single-walled zigzag boron nitride (BN) nanotubes is simulated with an ab initio periodic quantum chemical method. The trend towards…”
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Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis by Salustro, S., Gentile, F.S., D'Arco, P., Civalleri, B., Rérat, M., Dovesi, R.

“…The VH1 defect in diamond (one hydrogen atom saturating one of the four dangling bonds of the carbon atoms surrounding a vacancy) is investigated at the…”
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Bovine respiratory disease: Efficacy of different prophylactic treatments in veal calves and antimicrobial resistance of isolated Pasteurellaceae by Rérat, M., Albini, S., Jaquier, V., Hüssy, D.

“…The present study was conducted to evaluate the efficacy of two prophylactic antibiotic treatments against bovine respiratory disease (BRD) in veal calves. In…”
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Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects by El-Kelany, Kh. E, Carbonnière, Ph, Erba, A, Rérat, M

“…We show that a finite in-plane piezoelectricity can be induced in graphene by breaking its inversion center with any in-plane defect, in the limit of vanishing…”
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Effect of dietary potassium and anionic salts on acid–base and mineral status in periparturient cows by Rérat, M, Schlegel, P

“…Dry cow diets based on grassland forage from intensive production contain high amounts of K and could be responsible for a reduced ability to maintain Ca…”
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Effect of different potassium levels in hay on acid-base status and mineral balance in periparturient dairy cows by Rérat, M, Philipp, A, Hess, H D, Liesegang, A

“…Forages commonly used in dry cow rations contain high K concentrations. This results in a high dietary cation-anion difference (DCAD), which can compromise the…”
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Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2 by Soni, Amit, Dashora, Alpa, Gupta, Vikas, Arora, C. M., Rérat, M., Ahuja, B. L., Pandey, Ravindra

“…We present dielectric-function-related optical properties such as absorption coefficient, refractive index, and reflectivity of the semiconducting…”
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First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure by KHENATA, R, SAHNOUN, M, BALTACHE, H, RERAT, M, RASHEK, A. H, ILLES, N, BOUHAFS, B

“…A theoretical study of structural, electronic and optical properties of cubic BaTiO3 and BaZrO3 perovskites is presented, using the full-potential linear…”
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Energy expenditure of grazing cows and cows fed grass indoors as determined by the 13C bicarbonate dilution technique using an automatic blood sampling system by Kaufmann, L D, Münger, A, Rérat, M, Junghans, P, Görs, S, Metges, C C, Dohme-Meier, F

“…The objectives of the study were to assess the 13C bicarbonate dilution technique using an automatic blood sampling system and to use this technique to…”
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Elastic and optical properties of BeS, BeSe and BeTe under pressure by Khenata, R., Bouhemadou, A., Hichour, M., Baltache, H., Rached, D., Rérat, M.

“…We have performed the first principles full-potential linearized augmented plane wave calculations (FP-LAPW) with density functional theory in local density…”
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In vitro embryo production: growth performance, feed efficiency, and hematological, metabolic, and endocrine status in calves by Rérat, M, Zbinden, Y, Saner, R, Hammon, H, Blum, J W

“…The potential management benefits of in vitro embryo production have been offset by an increased incidence of health-related problems in resulting calves…”
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Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds by Khenata, R., Sahnoun, M., Baltache, H., Rérat, M., Reshak, Ali H., Al-Douri, Y., Bouhafs, B.

“…Theoretical studies of structural, elastic and electronic properties of spinel MgAl2O4 and ZnAl2O4 oxides are presented, using the full-potential linear…”
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Electronic and optical properties under pressure effect of alkali metal oxides by Moakafi, M., Khenata, R., Bouhemadou, A., Khachai, H., Amrani, B., Rached, D., Rérat, M.

“…We report results of first-principles calculations for the electronic and optical properties under pressure effect of Li 2 O, Na 2 O, Ki 2 O and Rb 2 O…”
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Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional by Noël, Y., De La Pierre, M., Maschio, L., Rérat, M., Zicovich-Wilson, C. M., Dovesi, R.

“…The electronic structure, the static and high frequency dielectric tensors, and the infrared (IR) spectrum of fayalite Fe2SiO4, the Fe‐rich end‐member of…”
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Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer by Baima, J, Erba, A, Rérat, M, Orlando, R, Dovesi, R

“…Single-walled zigzag beryllium oxide (BeO) nanotubes are simulated with an ab initio quantum chemical method. The (n,0) family is investigated in the range…”
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Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: An ab initio study by Khenata, R., Sahnoun, M., Baltache, H., Rérat, M., Rached, D., Driz, M., Bouhafs, B.

“…The full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) is used to calculate the electronic…”
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