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Calculations
Density functional theory
Adsorption
4
Atoms
4
1-chloro-2 , 4-dinitrobenzene
2
3d transition metals
2
Ab initio
2
Ab initio density functional theories (DFT)
2
Ab initio methodology
2
Adsorption energies
2
Adsorption isotherms
2
Adsorption potential
2
Alternative procedures
2
Amines
2
Amino acids
2
Antiferro-magnetic interactions
2
Antiferromagnetic correlations
2
Antiferromagnetism
2
Approximation theory
2
Aprotic solvents
2
Aqueous solutions
2
Aromatic nucleophilic substitution
2
Aromatization
2
Basis set superposition errors
2
Bins
2
Characteristic temperature
2
Continuation method
2
Continuum mechanics
2
Continuum solvation models
2
Copyrights
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11JOUR
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13JOUR
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