Theoretical design by first principles molecular dynamics of a bioinspired electrode-catalyst system for electrocatalytic hydrogen production from acidified water

Engineering & Materials Science

• Pyrites 100%
• Enzymes 73%
• Molecular dynamics 72%
• Hydrogen production 71%
• Catalysts 54%
• Electrodes 49%
• Water 34%
• Computer simulation 23%
• Iron 19%
• Large scale systems 18%
• Hydrogen 17%
• Chemical analysis 13%

Physics & Astronomy

• hydrogen production 81%
• pyrites 66%
• catalysts 59%
• enzymes 51%
• molecular dynamics 46%
• electrodes 39%
• water 36%
• cubane 26%
• thiols 20%
• structural stability 18%
• complex systems 17%
• simulation 12%
• iron 11%
• cycles 10%
• hydrogen 9%

Chemical Compounds

• Pyrite 58%
• Molecular Dynamics 47%
• Molecular Cluster 41%
• Cubane 20%
• Simulation 20%
• Surface 15%
• Thiol 13%
• Modification 8%
• Hydrogen 8%
• Behavior as Electrode 8%