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60 积分 2025-08-14 加入
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach
1个月前
已关闭
Two-dimensional MBene: a comparable catalyst to MXene for effective CO2RR towards C1 products
1个月前
已完结
Regulating the spin order of transition metal embedded-MXenes for boosting electrocatalytic nitrogen reduction to ammonia
1个月前
已完结
Construction of a BC3-based TM single-atom catalyst for efficient reduction of CO2 to CH4: a computational study
1个月前
已完结
Facile Synthesis and Insight of Atomically Dispersed Ni Catalyst on N‐Doped Carbonized Lignin for Highly Efficient Electrochemical CO2 Reduction to CO
1个月前
已关闭
A linear response approach to determine Hubbard U and its application to evaluate properties of Y2B2O7, B = transition metals 3d, 4d and 5d
1个月前
已完结
Low-valence or tetravalent cation doping of manganese oxide octahedral molecular sieve (K-OMS-2) materials for nitrogen oxide emission abatement
1个月前
已关闭
First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT + Uapproach
1个月前
已完结
Hubbard U parameters for transition metals from first principles
1个月前
已完结
Hubbard U parameters for transition metals from first principles
1个月前
已完结
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