First-principles investigation on neutral oxygen vacancies and hydrogen passivation mechanism in amorphous silica

• Jan 01, 2026
• Computational Materials Science
• Yuqi Wang + 4 more +4

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Ultrafast quenching leads to nanograined gallium nitride containing superlattice-like multi-phase domains

• Jan 01, 2026
• Computational Materials Science
• Mehrab Lotfpour + 6 more +6

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DFT study of short-range N–N interactions on nitrogen diffusion in bcc- and bct-Fe

• Jan 01, 2026
• Computational Materials Science
• Dmytro Kandaskalov + 2 more +2

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An innovative analytical approach to define the dynamic electrical conductivity in polymer nanocomposites: The effect of nanoparticle network rearrangement

• Jan 01, 2026
• Computational Materials Science
• Fatemeh Ghasemi + 1 more +1

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Anthracene functionalized graphene-based Li-ion battery anode material: A first-principles study

• Jan 01, 2026
• Computational Materials Science
• Shuailong Wang + 3 more +3

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Editorial Board

• Jan 01, 2026
• Computational Materials Science

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Molecular dynamics study of glass transition and uniaxial mechanical properties in PBT/Al nanocomposites for solid propellants

• Jan 01, 2026
• Computational Materials Science
• Junhao Wang + 4 more +4

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Predicting polymer properties based on wavelet transform and Transformer

• Oct 01, 2025
• Computational Materials Science
• Zhanjie Liu + 7 more +7

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Revisiting point defect thermodynamics in group IVB and VB transition metal carbides

• Oct 01, 2025
• Computational Materials Science
• Chao Jiang + 2 more +2

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Influence of Bi doping on electronic structure and optical behavior of congruent LiNbO3: Insights from density functional theory

• Oct 01, 2025
• Computational Materials Science
• S.b Hosseini + 2 more +2

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