| 1. | Dipole moment in quantum chemistry calculation
量子化学计算中的电偶极矩 |
| 2. | By calculations , we find that the reaction between tyr
但通过量子化学计算我们发现，该交联反应中，因g 0 ，所以tyr |
| 3. | Quantum chemistry b
量子化学计算方法 |
| 4. | Synthesis of n - methyl - 2 - 4 - formylphenyl - 3 , 4 - 60 pyrrolidine and its quantum chemical calculation
60吡咯烷衍生物的合成及量子化学计算 |
| 5. | Ab initio study on potential energy function and vertical ionization potential for puo molecule
分子势能函数与垂直电离势的量子化学计算 |
| 6. | The calculation of the quantum chemistry shows the reaction mechanism of the condensation reaction
利?量子化学计算方法讨论了该缩合反应的机理。 |
| 7. | The emphases in this paper are focused on the important chemical processes and quantum chemical calculation on the formation of secondary organic aerosols
本文将重点介绍二次有机气溶胶形成的重要化学过程和量子化学计算研究。 |
| 8. | In this paper , the thermoelectric properties of ca3co2o6 , and ca3co409 with layered structure are investigated by the quantum chemistry calculation . their conductivity and good thermoelectric properties are explained
本文运用量子化学计算方法对ca _ 3co _ 2o _ 6和ca _ 3co _ 4o _ 9层状氧化物体系的热电性质进行了研究，解释了其传导特性及其具有良好热电性能的原因。 |
| 9. | It is indicated by quantum chemistry calculation that dissociation energy of ti , c and si is 108kj / mol , 499 . 7 kj / mol and 626 . 1 kj / mol , respectively , coincided well with the experimental ones found in literatures
量子化学计算表明其离解能分别为108kj mol 、 499 . 7kj mol和626 . 1kj mol ，与文献报道的试验值吻合。离解能数据及速率常数的计算均证明ti的离解较为容易。 |
| 10. | The formed ca - h radicals lead to the variations of the dihedral angles and . thus verified our own hypothesis . as for the calculation of small molecule ' s c - h bde , density functional theory ( dft ) b3lyp is employed
量子化学计算表明，多肽链的ca - h的解离焓( bde )较小，易抽氢，且抽氢前后多肽链构象发生了很大的变化，这可以从构象角、的变化看出，从而从理论上验证了我们的观点。 |
