Search Results - "RERAT, M"

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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Piezoelectricity of SrTiO3: an ab initio description by Erba, A., El-Kelany, Kh. E., Ferrero, M., Baraille, Isabelle, Rérat, Michel

“…The complete piezoelectric tensor of ferroelectric SrTiO3 at low temp. is computed by ab initio theor. simulations. Both direct and converse-coupled with…”
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Structural and electronic properties of Sb-doped SnO2 (110) surface: A first principles study by Boumeddiene, A., Bouamra, F., Rérat, M., Belkhir, H.

“…•The Sb substitutes for Sn cause significant distortions in the local structure around Sb atoms.•Surface enrichment of Sb atoms led to loss as well as augment…”
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First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces by Bouamra, F., Boumeddiene, A., Rérat, M., Belkhir, H.

“…► Ab initio study of magnetic properties of Rh-doped SnO2(110) surfaces with CRYSTAL03 program. ► Different concentrations of Rh, from 0% to 26.31% this is…”
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Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation by Carbonnière, P, Erba, A, Richter, F, Dovesi, R, Rerat, M

“…An extension of the CRYSTAL program is presented allowing for calculations of anharmonic infrared (IR) intensities and Raman activities for periodic systems…”
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Response properties of AgCl and AgBr under an external static electric field: A density functional study by Praveen, C.S., Kokalj, A., Rérat, M., Valant, M.

“…Density functional theory has been applied to investigate the effect of electric field on the electronic properties of AgCl and AgBr crystals using a static…”
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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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Effects of different types of solid feeds on health status and performance of Swiss veal calves. I. Basic feeding with milk by-products by Räber, B, Kaufmann, T, Regula, G, von Rotz, A, Stoffel, H M, Posthaus, H, Rérat, M, Kirchhofer, M, Steiner, A, Bähler, C

“…The objective of this study was to identify a suitable alternative to the current practice of complementing the feeding of milk by-products with straw. 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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