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Antiferromagnetic semiconductor in porous boron nitride (B6N6) sheet: First-principles investigation
Antiferromagnetic semiconductor in porous boron nitride (B6N6) sheet: First-principles investigation
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Antiferromagnetic semiconductor in porous boron nitride (B6N6) sheet: First-principles investigation

Abdullahi, Yusuf Zuntu

Computational and theoretical chemistry, 2021-03, Vol.1197, p.113155, Article 113155 [Periódico revisado por pares]

Elsevier B.V

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12
First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom
First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom
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First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

Abdullahi, Yusuf Zuntu ; Yoon, Tiem Leong ; Halim, Mohd Mahadi ; Hashim, Md. Roslan ; Lim, Thong Leng

Surface science, 2018-01, Vol.667, p.112-120 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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13
Effect of Isovalent Doping on Hydrogen Passivated Vacancy-oxygen Defect Complexes in Silicon: Insights from Density Functional Theory
Effect of Isovalent Doping on Hydrogen Passivated Vacancy-oxygen Defect Complexes in Silicon: Insights from Density Functional Theory
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Effect of Isovalent Doping on Hydrogen Passivated Vacancy-oxygen Defect Complexes in Silicon: Insights from Density Functional Theory

Abdurrazaq, Abdulgaffar ; Raji, Abdulrafiu T. ; Meyer, Walter E.

SILICON, 2021-06, Vol.13 (6), p.1969-1977 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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14
Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps
Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps
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Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Abedi, Saeid ; Tarighi Ahmadpour, Mahdi ; Baninajarian, Samira ; Kahnouji, Hamideh ; Hashemifar, S. Javad ; Han, Zhong-Kang ; Levchenko, Sergey V.

The Journal of chemical physics, 2023-05, Vol.158 (18) [Periódico revisado por pares]

United States: American Institute of Physics

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15
A study of 2H and 1T phases of Janus monolayers and their van der Waals heterostructure with black phosphorene for optoelectronic and thermoelectric applications
A study of 2H and 1T phases of Janus monolayers and their van der Waals heterostructure with black phosphorene for optoelectronic and thermoelectric applications
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A study of 2H and 1T phases of Janus monolayers and their van der Waals heterostructure with black phosphorene for optoelectronic and thermoelectric applications

Abid, Aqsa ; Haneef, Muhammad ; Ali, Sajjad ; Dahshan, A.

Journal of solid state chemistry, 2022-07, Vol.311, p.123159, Article 123159 [Periódico revisado por pares]

Elsevier Inc

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16
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
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Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst

Abidin, Azim Fitri Zainul ; Hamada, Ikutaro

Surface science, 2022-10, Vol.724, p.122144, Article 122144 [Periódico revisado por pares]

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17
Modeling solvation effects on absorption and fluorescence spectra of indole in aqueous solution
Modeling solvation effects on absorption and fluorescence spectra of indole in aqueous solution
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Modeling solvation effects on absorption and fluorescence spectra of indole in aqueous solution

Abou-Hatab, Salsabil ; Carnevale, Vincenzo ; Matsika, Spiridoula

The Journal of chemical physics, 2021-02, Vol.154 (6), p.064104-064104 [Periódico revisado por pares]

United States: American Institute of Physics

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18
A new antimony carbide monolayer: An indirect semiconductor with a tunable band gap
A new antimony carbide monolayer: An indirect semiconductor with a tunable band gap
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A new antimony carbide monolayer: An indirect semiconductor with a tunable band gap

Abutalib, M.M.

Chemical physics letters, 2018-09, Vol.708, p.188-193 [Periódico revisado por pares]

Elsevier B.V

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19
Importance of charge self-consistency in first-principles description of strongly correlated systems
Importance of charge self-consistency in first-principles description of strongly correlated systems
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Importance of charge self-consistency in first-principles description of strongly correlated systems

Acharya, Swagata ; Pashov, Dimitar ; Rudenko, Alexander N. ; Rösner, Malte ; van Schilfgaarde, Mark ; Katsnelson, Mikhail I.

npj computational materials, 2021-12, Vol.7 (1), p.1-8, Article 208 [Periódico revisado por pares]

London: Nature Publishing Group

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20
Reactivity of Intermetallic Compounds:  A Solid State Approach to Direct Reactions of Silicon
Reactivity of Intermetallic Compounds:  A Solid State Approach to Direct Reactions of Silicon
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Reactivity of Intermetallic Compounds:  A Solid State Approach to Direct Reactions of Silicon

Acker, Jörg ; Bohmhammel, Klaus

The journal of physical chemistry. B, 2002-05, Vol.106 (19), p.5105-5117 [Periódico revisado por pares]

American Chemical Society

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