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Restricted accessResearch articleFirst published February, 2017

Electronic properties of the intermetallic compound Ti 2 In 5 using the density functional theory

Pábel J. Machado F, Ney Luiggi A

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published January, 2014

Study of electronic properties of Al 3 Ti,AlTi and AlTi 3 intermetallic compounds using DFT-FPLAPW

F. Pabel J. Machado, Ney Luiggi A.

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published May, 2022

Combination of optical properties acquired by first principles calculations with the empirical Tauc method for determining the band gap energy of alkaline-earth metal oxides: MO (M = Be,Mg,Ca,Sr,Ba)

Bachir Kharroubi, Mohamed Bousmaha, Mohamed Amine Bezzerrouk [...]

Journal of Computational Methods in Sciences and Engineering

Free accessResearch articleFirst published March, 2017

Structural,Electronic and Optical Properties of InAs Phases: By GGA-PBG and GGA-EV Approximations

Leila Sohrabi, Arash Boochani, S. Ali Sebt [...]

Journal of Chemical Research

Restricted accessResearch articleFirst published February, 2017

Molecular characterization of the adsorptive properties of extended graphene towards polyaromatic compounds of environmental interest: chrysene,benzo[a]anthracene,benzo[a]pyrene and benzo[b]fluoranthene

Vianeis Araujo, Nestor Cubillán, Oscar Lindo-Oñate [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published January, 2014

Electrical resistivity anomaly: A consequence of nanometric particles in a metal matrix

Diego Subero, Ney Luiggi

Journal of Computational Methods in Sciences and Engineering

Open accessResearch articleFirst published June, 2017

First-Principles Calculation of Adsorption of Shale Gas on CaCO 3 (100) Surfaces

Qiang Luo, Yikun Pan, Ping Guo [...]

Journal of Applied Biomaterials & Functional Materials

Search results

Articles (7)

Journals (0)

1-7 of 7 results for DFT-GGA

Sort by:

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Sort by:

Relevance

Restricted accessResearch articleFirst published February, 2017

Electronic properties of the intermetallic compound Ti 2 In 5 using the density functional theory

Pábel J. Machado F, Ney Luiggi A

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published January, 2014

Study of electronic properties of Al 3 Ti,AlTi and AlTi 3 intermetallic compounds using DFT-FPLAPW

F. Pabel J. Machado, Ney Luiggi A.

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published May, 2022

Combination of optical properties acquired by first principles calculations with the empirical Tauc method for determining the band gap energy of alkaline-earth metal oxides: MO (M = Be,Mg,Ca,Sr,Ba)

Bachir Kharroubi, Mohamed Bousmaha, Mohamed Amine Bezzerrouk [...]

Journal of Computational Methods in Sciences and Engineering

Free accessResearch articleFirst published March, 2017

Structural,Electronic and Optical Properties of InAs Phases: By GGA-PBG and GGA-EV Approximations

Leila Sohrabi, Arash Boochani, S. Ali Sebt [...]

Journal of Chemical Research

Restricted accessResearch articleFirst published February, 2017

Molecular characterization of the adsorptive properties of extended graphene towards polyaromatic compounds of environmental interest: chrysene,benzo[a]anthracene,benzo[a]pyrene and benzo[b]fluoranthene

Vianeis Araujo, Nestor Cubillán, Oscar Lindo-Oñate [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published January, 2014

Electrical resistivity anomaly: A consequence of nanometric particles in a metal matrix

Diego Subero, Ney Luiggi

Journal of Computational Methods in Sciences and Engineering

Open accessResearch articleFirst published June, 2017

First-Principles Calculation of Adsorption of Shale Gas on CaCO 3 (100) Surfaces

Qiang Luo, Yikun Pan, Ping Guo [...]

Journal of Applied Biomaterials & Functional Materials