量子化學 的英文怎麼說

中文拼音 [liángzihuàxué]
量子化學 英文
quantum chemistry
  • 量 : 量動1. （度量） measure 2. （估量） estimate; size up
  • 子 : 子Ⅰ名詞1 （兒子） son 2 （人的通稱） person 3 （古代特指有學問的男人） ancient title of respect f...
  • 學 : Ⅰ動詞1 （學習） study; learn 2 （模仿） imitate; mimic Ⅱ名詞1 （學問） learning; knowledge 2 （學...
  • 量子 : quantum; gion
  1. 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

    量子化學計算表明，多肽鏈的ca - h的解離焓（ bde ）較小，易抽氫，且抽氫前後多肽鏈構象發生了很大的變化，這可以從構象角、的變化看出，從而從理論上驗證了我們的觀點。
  2. Group theory and its application to quantum

    群論及其在量子化學中的應用
  3. The molecular hamiltonian is formidable enough to strike terror into the heart of any quantum chemist.

    分子的哈密頓函數麻煩得足以使任何一個量子化學家心驚膽戰。
  4. Cluster models and quantum chemical methods were used to study the charge - discharge mechanism, performance and their relationship with the structure of lig for the purpose of providing a theoretical ground to the preparation, function improvement and application of materials

    本文採用簇模型並利用量子化學等方法探究了嵌鋰石墨充放電機制、性能和與嵌鋰石墨結構間的關系，為負極材料的研製、改性及應用提供材料設計的理論依據。
  5. Quantum chemistry study of pka for norepinephrine in aqueous solution

    值的量子化學研究
  6. Significant biological applications of quantum chemistry are on the increase.

    量子化學的重要生物學應用正在不斷增加。
  7. The hydrogenlike atom is the single most important system in quantum chemistry.

    類氫原子在量子化學中是獨特的而最重要的體系。
  8. Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry.

    將量子力學應用於原子結構，分子鍵及光譜學即形成量子化學。
  9. Dipole moment in quantum chemistry calculation

    量子化學計算中的電偶極矩
  10. Quantum chemistry study on the anti - tumor activity of flavonoids compounds

    黃酮體化合物抗腫瘤活性的量子化學研究
  11. Computational quantum chemistry

    計算量子化學
  12. Quantum chemistry b

    量子化學計算方法
  13. Molecular structure of propadiene as seen from ab iintio calculation in quantum chemistry

    丙二烯分子結構的量子化學從頭計算
  14. By calculations, we find that the reaction between tyr

    但通過量子化學計算我們發現，該交聯反應中，因g 0 ，所以tyr
  15. Ni xiangshan *, shi xiufan, lin lunjiang * 1988 an interaction potential between an alanine zwitterion and a water molecule based on abainitio calculations. international journal of quantum chemistry, 34 : 527 - 533

    倪向善* 、石秀凡、林倫獎* 1988基於從頭算的丙氨酸兩性離子和水分子的相互作用。國際量子化學雜志， 34 : 521 533 。
  16. It has been offering secure network service to 600 local scientific researchers and some other internet users. the network parallel computation cluster inside the system has been applied to carry on magnanimity supercomputing of quantum chemistry by researchers in the state key laboratory of structure chemistry. it is highly appraised by experts and users

    系統實現后已經提供了安全網路服務給600名本地科研用戶以及一些所外網際網路用戶；同時該系統中所包含的網路并行計算機群正在為中國科學院福建物質結構研究所結構化學國家重點實驗室的科研用戶提供量子化學海量超級計算服務。
  17. We research on the carbon dioxide dimers ( c2h and c2v ) by dft too. the results indicate that dissociation energies is kjmol - 1 and intermolecular vibration frequencies are small of both carbon dioxide dimers ( cah and civ ). therefore we prove that the carbon dioxide dirners are weakly bound molecule indeed

    採用量子化學計算手段，我們研究了co _ 2二聚體（ dimer ） ，證實了co _ 2二聚體確實是弱結合分子，因而在超臨界狀態下co _ 2具有很強的動力學特徵。
  18. The enthalpy change on dsc curve suggests that the transition is one from low - ordered state to a higher - ordered state. a stacking mood that the 4 - trifluoro - methyl - 2, 3, 5, 6 - tetrafluorophenylmserts in between two perylene - macrocycles is confirmed by theoretical quantum calculation, such an insertion effect leads to the inversion of ( 0, 0 ) and ( 0, 1 ) absorption features under low temperature and the dramatic decrease of exciton coupling, which contributes to the spectral similarity in solution and the solid state

    量子化學的計算結果支持氟取代的苯環嵌入兩個相鄰的?環之間的分子堆砌方式，使得在常溫到150左右f - ptcdi固體薄膜的紫外-可見吸收光譜的（ 0 ， 0 ）和（ 0 ， 1 ）性狀的強度對比發生「反轉」 ；氟取代苯環的嵌入大大降低激子耦合，使固體吸收光譜性狀與溶液類似。
  19. The enhanced photoconductive effect from small amount of tnf facilitates the preparations of new organic photoconductive devices under the drive of low fields. in the fourth chapter, inclpc nanoparticles embedded in poly ( n - vinylcarbzaole ) ( pvk ) were prepared successfully by dissolving inclpc in aprotic organic solvent / lewis acid with great concentration for the formation of electron donor - acceptor complexes, i. e., the method of complexation - mediated solubilization. the fabricated inclpc nanoparticles were characterized by means of uv / vis absorption, x - ray diffraction pattern, and tem

    論文的最後一章中，我們合成了具有較好的電子傳輸性能的化合物』一二苯基四竣酸花酚亞胺（ ddp ） ；研究了其溶解性、熱穩定性、晶體結構、紅外光譜、紫外吸收光譜和蒸鍍薄膜的屬性，並用量子化學計算方法模擬其單分子的空間構型；載流子遷移率測試的結果約為ix10 「 、 m 』 v 」 』 ? s 「 』 。
  20. A method is proposed to construct a localized active functional space from the density matrix of a large system. the large system is partitioned into central and surrounding areas. the active functional space is mainly localized on the central area. it contains all basis functions centered at the central area and all the orbitals which consist of the basis functions localized in the surrounding area and interact with the basis functions in the central area to a certain extent. an integral number of electrons are involved in the localized active functional space which can be considered as a relatively independent subsystem in the large system and for which formally isolated quantum chemical calculations can be performed. the related program has been coded and is checked through calculating the number of 4

    報道了從大體系的密度矩陣出發構造定域于指定局部的活性泛函空間的方法和程序。將大體系劃分為中心區和環境區，活性泛函空間包含中心區的基函數及與其有相互作用的環境區軌道，容納整數個電子，構成大體系的一個相對獨立的子體系，可以在其中進行獨立的量子化學計算。通過計算鑭系氯化物和水合離子的4
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