1. Ab initio is a subject taken from scratch with no prior knowledge, and this often appeals to mature students.

2. The agreement was declared void ab initio.

3. 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).

4. Ab initio HF/6 31G calculations have been performed for the rearrangement mechanism of 1,2 shift in lithium allyl vinyl ether.

5. These four parameters, and b are calculated by ab initio method in this paper.

6. The ab initio calculations have been performed on the reaction paths of 1, 1- and 1, 2-dehydrogenation of methylamine by the Intrinsic Reaction Coordinate (IRC) method.

7. The later one, named as ab initio prediction method, can forecast the recognition sequence independently.

8. This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.

9. We assume that the sex of the lion is ab initio _ indeterminate.

10. The anisotropy which is neglected in CFT calculations is considered in ab initio ones.

11. We review the self-assembly of functional molecules on metal substrates based on density functional theory using ab initio calculations and ultrahigh vacuum molecular beam epitaxy technique.

12. The third part analyzes the genome structure of Arabidopsis thaliana and develops an ab initio eukaryotic gene recognition program.

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

14. A better agreement is found in the geometry between semiempirical and ab initio transition states, and a greater deviation in the activation energy,( ) in which.

15. An invalid or canceled contract is not legally binding ab initio.

16. Calculations have been made for the configurations of single-walled carbon nanotubes containing substitutional nitrogen impurity atoms with ab initio density functional theory.

17. Density functional theory is developed to calculate quantitatively the chemical bond. The theory is a new ab initio method other than matrix mechanics and wave mechanics.

18. The structure changes of forced out PPS were analyzed with ab initio calculation.

19. Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.