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article
quantum mechanics
Quantum Theory
28
priority journal
24
molecular mechanics
18
quantum theory
18
calculation
16
mathematical analysis
16
Computer Simulation
14
chemical structure
14
energy
14
theory
14
unclassified drug
14
Models, Molecular
12
catalysis
12
chemistry
12
computer simulation
12
density functional theory
12
hydrogen bond
12
Computer simulation
10
density
10
geometry
10
molecular dynamics
10
nonhuman
10
Crystallography, X-Ray
8
Kinetics
8
Molecular Dynamics Simulation
8
Molecular dynamics
8
Molecular mechanics
8
Thermodynamics
8
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