| 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 study on conformation of salicylidene - glycine schiff base 碱的从头算构象研究 |
| 4. | Ab initio calculations of the benzene and the benzene derivate 苯及其衍生物的从头计算研究 |
| 5. | Our results indicate that ab initio 由此我们得到如下结论: 1 |
| 6. | Ab initio calculations of the cyclohexane diamine - tetracetic acid 环己二胺四乙酸分子的从头算研究 |
| 7. | Ab initio theory studies on electronic structures of a new complex of 2 ge 络合物电子结构的从头算理论研究 |
| 8. | Ab initio study of structures for li2o , li2s , na2o , na2s molecules 碱金属氧化物和硫化物分子结构的从头算研究 |
| 9. | Ab initio study on molecular structure and vertical ionization potential for pun 分子的结构与垂直电离势的理论计算 |
| 10. | Ab initio calculations of elastic constants and sound velocity of sodium iodine 碘化钠弹性常数和声速的量子力学从头算 |