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Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations
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Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations

B. G. A. Brito E. L Verde; Guo-Qiang Hai; L Cândido; Symposium on Electronic Structure and Molecular Dynamics - SeedMol (7. 2020 Virtual)

Journal of Molecular Modeling Heidelberg v. 27, n. 7, p. 207-1-207-7, July 2021

Heidelberg 2021

Localização: IFSC - Inst. Física de São Carlos    (PROD031671 )(Acessar)

2
SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches
SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches
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SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches

Jankowski, Piotr ; Wieczorek, Władysław ; Johansson, Patrik

Journal of molecular modeling, 2017-01, Vol.23 (1), p.6-9, Article 6 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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3
A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials
A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials
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A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials

Tang, Xin ; Yan, Wanjun ; Gao, Tinghong ; Wang, Junjie ; Liu, Yutao ; Qin, Xinmao

Journal of molecular modeling, 2024, Vol.30 (8), Article 251 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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4
Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers
Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers
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Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers

Huraskin, Danyil ; Horn, Anselm H. C.

Journal of molecular modeling, 2019-02, Vol.25 (2), p.37-11, Article 37 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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5
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study
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Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

Bounbaâ, Malak ; Khuili, Mohamed ; Fazouan, Nejma ; Atmani, El Houssine ; Allaoui, Isam ; Houmad, Mohamed

Journal of molecular modeling, 2023-12, Vol.29 (12), p.378-378, Article 378 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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6
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study
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Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study

Haghkhah, Hasty ; Ghalami Choobar, Behnam ; Amjad-Iranagh, Sepideh

Journal of molecular modeling, 2020-08, Vol.26 (8), p.220-220, Article 220 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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7
Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms
Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms
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Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms

Huang, Zenan ; Wang, Ying ; Wang, Congrui ; Liu, Guili ; Zhang, Guoying ; Niu, Jindong

Journal of molecular modeling, 2024-03, Vol.30 (3), p.90-90, Article 90 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries
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A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries

Berenjaghi, Hoda Mousavi ; Mansouri, Sakineh ; Beheshtian, Javad

Journal of molecular modeling, 2021-06, Vol.27 (6), p.168-168, Article 168 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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9
Alkali metal-doped borospherenes M@C 4 B 32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery
Alkali metal-doped borospherenes M@C 4 B 32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery
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Alkali metal-doped borospherenes M@C 4 B 32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery

Shabani Gokeh, Masoumeh ; Afradi, Alireza ; Obeid, Ruaa Ali ; Abdullah Fatah, Sufyan A ; Alnassar, Yasir S ; Hameed, Noora M ; Abbood, Sarah Kamil

Journal of molecular modeling, 2023-04, Vol.29 (5), p.147 [Periódico revisado por pares]

Germany

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10
Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study
Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study
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Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study

Chen, Qinyi ; Wang, Haochi ; Li, Hui ; Duan, Qian ; Jiang, Dayong ; Hou, Jianhua

Journal of molecular modeling, 2020-03, Vol.26 (4), p.66-66, Article 66 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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