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Charge migration analysis in caffeine molecule: A real-time time-dependent density functional theory
Charge migration analysis in caffeine molecule: A real-time time-dependent density functional theory
2021
Fatemeh Khalili
Mohsen Vafaee
Daeheum Cho
Babak Shokri
Keywords:
Chemical physics
Caffeine
Time-dependent density functional theory
Molecular dynamics
Charge (physics)
Molecule
Physics
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