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Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study.
Mahmoud A. A. Ibrahim
Published in:
J. Chem. Inf. Model. (2011)
Keyphrases
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molecular dynamics
quantum mechanics
cell biology
three dimensional
statistical methods
data streams
optical flow
data processing
numerical simulations
scientific data
molecular dynamics simulations