Search Results - "Assali, L V C"

Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study by Sousa, O M, Assali, L V C, Lalic, M V, Araujo, C M, Eriksson, O, Petrilli, H M, Klautau, A B

“…In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely…”
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Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers by Garcia, J. C, Justo, J. F, Machado, W. V. M, Assali, L. V. C

“…We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized…”
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Pressure-Induced Phase Transformations of Quasi-2D Sr3Hf2O7 by Barbosa, M. C. B., da Silva, E. Lora, Lekshmi, P. Neenu, Marcondes, M. L., Assali, L. V. C., Petrilli, H. M., Lopes, A. M. L., Araújo, J. P.

“…We present an abinitio study of the quasi-2D layered perovskite Sr3Hf2O7 compound, performed within the framework of the density functional theory and lattice…”
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Energetics of silicon nanowires: a molecular dynamics investigation by Menezes, R. D., Justo, J. F., Assali, L. V. C.

“…Silicon nanowires, with the 〈100〉 and 〈110〉 growth directions and at several surface facet configurations, were investigated by molecular dynamics simulations…”
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Site localization of Cd impurities in sapphire by Darriba, G. N., Rentería, M., Petrilli, H. M., Assali, L. V. C.

“…By combining first-principles electronic structure calculations and existing time-differential gamma - gamma perturbed-angular-correlation experiments we…”
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Charging behavior of ZnMn 2 O 4 and LiMn 2 O 4 in a zinc- and lithium-ion battery: an ab initio study by Sousa, O M, Assali, L V C, Lalic, M V, Araujo, C M, Eriksson, O, Petrilli, H M, Klautau, A B

“…In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely…”
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Electronic and magnetic properties of Mn and Fe impurities in III-nitride semiconductors by Justo, J.F., Machado, W.V.M., Assali, L.V.C.

“…Density functional calculations were used to investigate the electronic and magnetic properties of substitutional manganese and iron impurities in gallium and…”
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Cobalt in diamond: An ab initio investigation by Assali, L.V.C., Machado, W.V.M., Larico, R., Justo, J.F.

“…We carried out an ab initio investigation on the structural and electronic properties of cobalt impurities in diamond. The calculations provided the stable…”
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Spin states of iron impurities in magnesium oxide under pressure: A possible intermediate state by Larico, R., Assali, L. V. C., Justo, J. F.

“…Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we…”
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The Structural and Electronic Properties of Tin Oxide Nanowires: An Ab Initio Investigation by Garcia, J. C, Assali, L. V. C, Justo, J. F

“…We performed an ab initio investigation on the properties of rutile tin oxide (SnO x ) nanowires. We computed the wire properties determining the equilibrium…”
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Transition metal atoms encapsulated in adamantane molecules by Garcia, J.C., Machado, W.V.M., Assali, L.V.C., Justo, J.F.

“…We performed a first principles total energy investigation on the structural, electronic, and magnetic properties of 3d-transition metal-encapsulated…”
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Rare-earth impurities in gallium nitride: The role of the Hubbard potential by Caroena, G., Justo, J.F., Machado, W.V.M., Assali, L.V.C.

“…We performed a first principles investigation on the electronic properties of 4f-rare earth substitutional impurities in zincblende gallium nitride (GaN:REGa,…”
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Boron and nitrogen functionalized diamondoids: A first principles investigation by Garcia, J.C., Justo, J.F., Machado, W.V.M., Assali, L.V.C.

“…Chemically functionalized adamantane molecules have been investigated by first principles total energy calculations. Boron and nitrogen functionalized…”
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Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing by Ipaves, B, Justo, J. F, Assali, L. V. C

“…Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and…”
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Ab initio investigation of ZnV 2 O 4 , ZnV 2 S 4 , and ZnV 2 Se 4 as cathode materials for aqueous zinc-ion batteries by Sousa, O. M., Sorgenfrei, Felix, Carvalho, F. O., Assali, L. V. C., Lalic, M. V., Thunström, Patrik, Araujo, C. Moyses, Eriksson, Olle, Petrilli, H. M., Klautau, A. B.

“…Zinc-ion batteries (ZIBs) employing aqueous electrolytes have emerged as one of the most promising alternatives to lithium-ion batteries (LIBs). Nonetheless,…”
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A first principles investigation on hypothetical crystalline phases of silicon oxycarbide by da Silva, C.R.S., Justo, J.F., Pereyra, I., Assali, L.V.C.

“…We carried an ab initio investigation on the properties of carbon incorporation in silicon oxide, which leads to stable crystalline phases of silicon…”
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Pressure-Induced Phase Transformations of Quasi-2D Sr 3 Hf 2 O 7 by Barbosa, M. C. B., da Silva, E. Lora, Lekshmi, P. Neenu, Marcondes, M. L., Assali, L. V. C., Petrilli, H. M., Lopes, A. M. L., Araújo, J. P.

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Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries by Sousa, O.M., Sorgenfrei, F., Carvalho, F.O., Assali, L.V.C., Lalic, M.V., Thunström, P., Araujo, C․Moyses, Eriksson, O., Petrilli, H.M., Klautau, A.B.

“…Zinc-ion batteries (ZIBs) employing aqueous electrolytes have emerged as one of the most promising alternatives to lithium-ion batteries (LIBs). Nonetheless,…”
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Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn 2 O 4: An ab-initio study by Sousa, O. M., Sorgenfrei, F., Assali, L. V. C., Lalic, M. V., Klautau, A. B., Thunström, P., Araujo, Moyses, Eriksson, O., Petrilli, H. M.

“…LiMn 2 O 4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental…”
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Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study by Sousa, O.M., Sorgenfrei, F., Assali, L.V.C., Lalic, M.V., Klautau, A.B., Thunström, P., Araujo, C.M., Eriksson, O., Petrilli, H.M.

“…LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility…”
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