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Electron transfer in catalysis: from fundamentals to strategies
1天前
已完结
Spin-dependent active centers in Fe–N–C oxygen reduction catalysts revealed by constant-potential density functional theory
2天前
已完结
Substantial Impact of Spin State Evolution in OER/ORR Catalyzed by Fe–N–C
8天前
已完结
Constant charge method or constant potential method: Which is better for molecular modeling of electrical double layers?
13天前
已完结
Review for "The Critical Role of Potential-Dependent O2 Adsorption in Electrochemical Oxygen Reduction on Goldene"
13天前
已关闭
Modeling Interfacial Dynamics on Single Atom Electrocatalysts: Explicit Solvation and Potential Dependence
13天前
已完结
Anharmonic Adsorption Free Energies and Apparent Activation Barriers for Mobile Reactants Based on Molecular Dynamics Simulations
1个月前
已完结
Unveiling Electrolyte Effects on the Oxygen Reduction at Co–N–C Single-Atom Catalysts in Nonaqueous Lithium–Oxygen Batteries by Ab Initio Molecular Dynamics
1个月前
已完结
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
1个月前
已完结
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
1个月前
已完结
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