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40 积分 2023-01-22 加入
Efficient periodic resolution-of-the-identity Hartree–Fock exchange method withk-point sampling and Gaussian basis sets
1天前
已关闭
Adsorption and diffusion properties of calcium ions at the van der Waals interface of NbSe 2 -graphene 2D heterostructure for multivalent battery applications: density functional theory calculations
6天前
已完结
Reconfiguring Band‐Edge States in 2D Metal Halide Perovskites via Electron‐Donating and ‐Withdrawing Organic Cations
25天前
已完结
Odd-even effects in lead-iodide-based Ruddlesden–Popper 2D perovskites
26天前
已完结
Incorporation of Na into Ag2ZnSnSe4 from hybrid functional calculations
26天前
已完结
First-principles calculations to investigate the electronic and optical properties of Cu2ZnSnS4 with Ag and Se codoping
26天前
已完结
Substitutional effect of Ti-based CZTS alloys with the effective spin-orbit coupling interaction: Ab initio GGA+U study
26天前
已完结
First-principles ionized-impurity scattering and charge transport in doped materials
27天前
已完结
Visualization Analysis of Covalent and Noncovalent Interactions in Real Space
1个月前
已完结
Role of positional isomerism in A-site organic cation: structural variation driven photophysical and ferroelectric responses in centrosymmetric layered perovskites
1个月前
已完结
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