計算量子化學 的英文怎麼說

中文拼音 [jìsuànliángzihuàxué]
計算量子化學 英文
computational quantum chemistry
  • 計 : Ⅰ動詞1 （計算） count; compute; calculate; number 2 （設想; 打算） plan; plot Ⅱ名詞1 （測量或計算...
  • 算 : Ⅰ動詞1 （計算數目） calculate; reckon; compute; figure 2 （計算進去） include; count 3 （謀劃;計...
  • 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...
  • 計算 : 1 （求得未知數） count; compute; calculate; reckon; enumerate 2 （考慮; 籌劃） consideration; pla...
  • 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. Dipole moment in quantum chemistry calculation

    量子化學計算中的電偶極矩
  3. Computational quantum chemistry

    計算量子化學
  4. Quantum chemistry b

    量子化學計算方法
  5. 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
  6. Relativistic and mass - polarization effects on the energies are included as the first - order perturbation corrections. the quantum - electrodynamics contributions to the transition energies are estimated by using effective nuclear charge

    非相對論能量用rayleigh - ritz變分法確定；相對論和質量極化效應用微擾論計算；量子電動力學修正用有效核電荷方法計算。
  7. 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
  8. 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。
  9. 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。
  10. 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。
  11. 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 「 』 。
  12. 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
  13. It is the underlying mathematical framework of many fields of physics and chemistry, including condensed matter physics, atomic physics, molecular physics, computational chemistry, quantum chemistry, particle physics, and nuclear physics

    它是許多物理學和化學領域的根本數學框架，包括濃縮物質物理學、原子物理學、分子物理學、計算化學、量子化學、粒子物理學和核子物理學。
  14. 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學計算
  15. Ab initio study on potential energy function and vertical ionization potential for puo molecule

    分子勢能函數與垂直電離勢的量子化學計算
  16. The calculation of the quantum chemistry shows the reaction mechanism of the condensation reaction

    利?量子化學計算方法討論了該縮合反應的機理。
  17. The emphases in this paper are focused on the important chemical processes and quantum chemical calculation on the formation of secondary organic aerosols

    本文將重點介紹二次有機氣溶膠形成的重要化學過程和量子化學計算研究。
  18. The center for computational quantum chemistry at the university of georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest

    喬治亞州大學的計算量子化學中心致力於發展用數學的理論和計算描述電子的運動和分子結構，並使這種方法得到應用。
  19. Quantum chemistry can solve problems which are not settled with conventional theory and method. the fundamental theory of quantum chemistry and scc - dv - x method are introduced. the advances of quantum chemistry in cement chemistry field in recent three years are reviewed

    量子化學能解決許多用傳統理論和方法所不能解決的材料科學問題，本文介紹了計算量子化學的基本理論及scc - dv - x方法，綜述了近三年來量子化學在水泥化學領域應用的研究進展。
  20. Abstract : quantum chemistry can solve problems which are not settled with conventional theory and method. the fundamental theory of quantum chemistry and scc - dv - x method are introduced. the advances of quantum chemistry in cement chemistry field in recent three years are reviewed

    文摘:量子化學能解決許多用傳統理論和方法所不能解決的材料科學問題，本文介紹了計算量子化學的基本理論及scc - dv - x方法，綜述了近三年來量子化學在水泥化學領域應用的研究進展。
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