| 1. | Allen and co-worker did ab initio calculation to test the adequacy of scf mo calculations for predicting molecular equilibrium geometries .
爱伦及其同事应用从头计算法来考查SCFMO计算对于预示分子平衡几何形的适宜性。 |
| 2. | An ab initio potential energy surface of he - li2 complex
2体系势能面的从头计算研究 |
| 3. | Ab initio calculations of the benzene and the benzene derivate
苯及其衍生物的从头计算研究 |
| 4. | Molecular structure of propadiene as seen from ab iintio calculation in quantum chemistry
丙二烯分子结构的量子化学从头计算 |
| 5. | Ab initio calculation of room temperature ionic liquid 1 - ethyl - 3 - methyl - imidazolium and incl
甲基咪唑和氯化铟离子液体的从头计算 |
| 6. | In the fourth chapter , we introduce the density functional theory . reseacher steps and result
第四章我们介绍了在从头计算基础上的密度泛函理论。 |
| 7. | Ab initio calculations on the potential energy function and thermodynamic functions for the ground state x8 of puh
态的势能函数及热力学函数的从头计算 |
| 8. | The asymmetric reduction mechanism of p - methylcyclohexanone by sodium borohydride was investigated with ab initio calculations
用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。 |
| 9. | The asymmetric reduction mechanism of p - methylcyclohexanone by sodium borohydride was investigated with ab initio calculations
摘要用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。 |
| 10. | Allen and co - worker did ab initio calculation to test the adequacy of scf mo calculations for predicting molecular equilibrium geometries
爱伦及其同事应用从头计算法来考查scf mo计算对于预示分子平衡几何形的适宜性。 |
