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density functional theory
quantum mechanics
article
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priority journal
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Density functional theory
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chemical structure
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geometry
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molecular mechanics
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oxygen
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unclassified drug
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Conformation
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Conformations
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Crystal structure
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Hydrogen Bonding
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Models, Molecular
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Quantum Theory
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Quantum methods
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Thermodynamics
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Torsion angle
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chemical reaction
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density
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energy
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energy transfer
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enzyme active site
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helium
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hydrogen bond
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hydroxyl group
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kinetics
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mathematical analysis
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molecular dynamics
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