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6 积分 2024-03-28 加入
Supercell-size convergence of formation energies and gap levels of vacancy complexes in crystalline silicon in density functional theory calculations
5小时前
待确认
Peripheral Coordination-Dependent Descriptor for Selective Interactions between Near-Frontier Molecular Orbitals and Single-Atom Catalysts
13天前
已完结
Co-adsorption enhancement of formaldehyde/carbon dioxide over modified hexagonal boron nitride for whole-surface capture purification
20天前
已完结
Heterogeneous Hydrogenation with Hydrogen Spillover Enabled by Nitrogen Vacancies on Boron Nitride‐Supported Pd Nanoparticles
20天前
已完结
Sensing properties of pristine, Al-doped, and defected boron nitride nanosheet toward mercaptans: a first-principles study
21天前
已完结
Unfolding the hydrogen gas sensing mechanism across 2D Pnictogen/graphene heterostructure sensors
27天前
已完结
DFT calculation for organic semiconductor-based gas sensors: Sensing mechanism, dynamic response and sensing materials
28天前
已完结
Density functional approach to the frontier-electron theory of chemical reactivity
1个月前
已完结
A Chemical and Theoretical Way to Look at Bonding on Surfaces
1个月前
已完结
Ab-Initio Study of Run and Rhn (n = 1–3) Nanoclusters on Monolayer MoSSe for Sensing Industrial Toxic Gases
1个月前
已完结
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