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50 积分 2023-02-01 加入
First principles study of atomic adsorption on (111) and (100) surfaces of iridium
4小时前
求助中
Decomposition Pathways for Aqueous Hydroxylammonium Nitrate Solutions: a DFT Study
22天前
已完结
Electrode potential from density functional theory calculations combined with implicit solvation theory
1个月前
已关闭
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
1个月前
已完结
Insight into thermal decomposition behavior of ammonium dinitramide‐based liquid propellant through reactive molecular dynamics simulations
7个月前
已完结
Sharp Increase in Catalytic Selectivity in Acetylene Semihydrogenation on Pd Achieved by a Machine Learning Simulation-Guided Experiment
7个月前
已完结
COMPARATIVE STUDY OF THE THERMAL DECOMPOSITION OF HYDROXYLAMMONIUM NITRATE GREEN ENERGETIC COMPOUND: COMBINATION BETWEEN EXPERIMENTAL AND DFT CALCULATION
7个月前
已完结
A machine-learning-assisted study of propylene adsorption behaviors on transition metals and alloys: Beyond the Dewar-Chatt-Duncanson model
7个月前
已完结
Visualization of Multiphase Reactive Flow and Mass Transfer in Functionalized Microfluidic Porous Media
11个月前
已完结
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