Ab Initio

Views Updated: Dec 15, 2025

Abbreviation

Pronunciation

/æb ˌɪˈnɪʃioʊ/

The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.
The chemical shifts of1H and13C have been calculated with ab initio and DFT, all of which are compared with the experimental results.
Theoretical Study on Hydronium Ion Clusters by ab initio Calculation and ABEEM / MM Model
Ab initio calculations have been performed for both the neutral form and zwitterion of imidazol1ylacetic acid in the gas phase and in aqueous solution ( using SCRF model ).
ABEEM / MM model and ab initio method has been applied to study the best way of adding one or two water molecules on small water clusters.

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