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254 积分 2024-02-15 加入
Development of Highly Efficient Resin-Based Ag-π Nanocatalysts via In-Situ Catalytic Strategy for Selective Cinnamaldehyde Hydrogenation
7小时前
待确认
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
1个月前
已完结
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
1个月前
已完结
Effect of the damping function in dispersion corrected density functional theory
1个月前
已完结
A grid-based Bader analysis algorithm without lattice bias
1个月前
已完结
Projector augmented-wave method
1个月前
已完结
Generalized Gradient Approximation Made Simple
1个月前
已完结
From ultrasoft pseudopotentials to the projector augmented-wave method
1个月前
已完结
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1个月前
已完结
Synthesis of Complex Phenols Enabled by a Rationally Designed Hydroxide Surrogate
2个月前
已完结
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