chemistry Quantum Theory 100 quantum theory 100 article 76 chemical structure 38 Magnetic Resonance Spectroscopy 30 nuclear magnetic resonance spectroscopy 30 Models, Molecular 24 hydrogen bond 22 Molecular Structure 20 metabolism 20 Thermodynamics 18 Water 18 computer simulation 18 conformation 18 molecular dynamics 18 quantum mechanics 18 thermodynamics 18 water 18 Solutions 16 Computer Simulation 14 Density functional theory 14 Electrons 14 Hydrogen Bonding 14 Hydrogen Peroxide 14 Hydrogen bonds 14 Magnetic shielding 14 Models, Chemical 14 Molecular Conformation 14 Molecular Dynamics Simulation 14