| 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. | Ab initio calculations of the benzene and the benzene derivate
苯及其衍生物的从头计算研究 |
| 3. | Ab initio calculations of the cyclohexane diamine - tetracetic acid
环己二胺四乙酸分子的从头算研究 |
| 4. | 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 |
| 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. | 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 |
| 7. | 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。 |
| 8. | 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。 |
| 9. | 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。 |
| 10. | The vibrational excitation cross - sections of low - energy electron scattering from n2 molecule are studied using the improved body - frame vibrational close - coupling ( bfvcc ) method and quantum scattering potentials including static , exchange and polatization contributions based on ab initio calculations
摘要使用经孙卫国教授改进后的振动密耦合散射方法和基于量子力学从头计算得到的静电、交换与极化散射作用势，研究了低能电子与n2分子的振动激发散射截面。 |
