用“ab initio”造句大全，ab initio造句

The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.

The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.

The agreement was declared void ab initio.

The calculation of IR and NMR spectrum by ab initio method for 3-Methyl-7-Di-ethylamino-1,4-Benzoxazin-2-Ketone

With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.

This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.

Study on Simultaneous Optimization of Geometry and Exponents in ab initio Calculation