Structure and properties of polymers calculated by ab initio molecular dynamics

Engineering & Materials Science

• Molecular dynamics 100%
• Polymers 65%
• Optical band gaps 59%
• Semiconducting polymers 58%
• Organic polymers 46%
• Polypyrroles 45%
• Electronic structure 44%
• Polyaniline 43%
• Geometry 35%

Chemical Compounds

• Polythiophene Polymer 80%
• Band Gap 66%
• Molecular Dynamics 65%
• Polypyrrole 43%
• Electronic State 32%

Physics & Astronomy

• molecular dynamics 64%
• polymers 51%
• polypyrroles 38%
• geometry 33%
• trends 22%
• electronic structure 22%
• optimization 19%