x

quantum chemistry

uploads/quantum chemistry.jpg

quantum chemistry 量子化學。

量子化學。 “quantum“ 中文翻譯：   n. (pl. -ta ) 1.量，額；定量，定額；份； ...“chemistry“ 中文翻譯：   n. 1.化學。 2.物質的組成和化學性質；化學作用[現 ...“computational quantum chemistry“ 中文翻譯：   計算量子化學“modern quantum chemistry“ 中文翻譯：   現代離子化學; 現代量子化學“quantum chemistry b“ 中文翻譯：   量子化學計算方法“quantum inorganic chemistry“ 中文翻譯：   量子無機化學“quantum organic chemistry“ 中文翻譯：   量子有機化學“quantum“ 中文翻譯：   n. (pl. -ta ) 1.量，額；定量，定額；份；總量。 2.【物理學】量子。 have one's quantum of 充分嘗到…，充分得到…。 quantum libet 隨意量〔略 quant. lib. 或 q.l., 藥方用語〕；隨意。 quantum meruit 按照勞力價值。 quantum placet ＝quantum libet 〔略 q.p.〕。 quantum sufficit 足量〔略 quant. suff. 或 q.s., 藥方用語〕；充足的份量，盡量。 “chemistry“ 中文翻譯：   n. 1.化學。 2.物質的組成和化學性質；化學作用[現象]。 3.〔比喻〕神秘的變化(過程)。 medical chemistry 藥物學。 organic [inorganic] chemistry 有機[無機]化學。 the chemistry of logic 邏輯過程。 “colloid chemistry and physical chemistry“ 中文翻譯：   物化膠化“physical chemistry and colloid chemistry“ 中文翻譯：   物化與膠化“action quantum“ 中文翻譯：   作用量子“elementary quantum“ 中文翻譯：   普朗克常數“energy of a quantum“ 中文翻譯：   量子能量“energy quantum“ 中文翻譯：   能量量子; 能量子“excitation quantum“ 中文翻譯：   激發量子“export quantum“ 中文翻譯：   出口量“field quantum“ 中文翻譯：   場量子“floating quantum“ 中文翻譯：   浮動量“flux quantum“ 中文翻譯：   磁通量子“fluxion quantum“ 中文翻譯：   磁通量量子“gamma quantum“ 中文翻譯：   γ射線-量子; 光量子; 伽馬量子“gravitational quantum“ 中文翻譯：   引力子“import quantum“ 中文翻譯：   進口量“induced quantum“ 中文翻譯：   感應量子

quantum chromodynamics

Clusters are the aggregates of a few to thousands atoms or molecules or ions their properties are neither like those for individual atoms nor the corresponding bulk and therefore clusters are named “ the fifth state of the matter “ . during the development of cluster science , many concepts and methods have been introduced from nuclear physics , condense matter physics and quantum chemistry , cluster science has became an new interdisciplinary field between atomic - molecular physics and condensed matter physics 團簇( clusters )是由2 104個原子、分子或離子通過物理或化學結合力組成的相對穩定的微觀和亞微觀聚集體，它的空間尺度在幾a至幾百a范圍內，被人們看作是介于原子分子和宏觀固體之間物質結構的新層次，并稱之為物質的“第五態” 。

It is the first time to study the mechanism of interfacial reaction in sic / ti composites by quantum chemistry computation methods . a suitable method to calculate titanium carbide and silicide was found and the thermodynamic and dynamic data involved in interfacial reaction of sic / ti composites have been obtained 首次將量子化學計算理論運用于金屬基復合材料界面反應的研究中，運用gaussian98量子化學計算程序，找到了適合于研究過渡族金屬ti的碳化物和硅化物的計算方法，獲得了sic ti基復合材料界面反應的熱力學和動力學數據。

Combining quantum chemistry calculation with experimental evaluation , the activation energies of possible interfacial reaction were calculated . it is shown that the first step in which the atomic ti , c and si were decomposed from ti matrices and fiber , respectively , is a rate - controlling step because the activation energy of the step is larger than second one 量子化學計算與經驗估算相結合，求出了可能發生的界面反應的活化能，表明第一步驟的活化能遠大于第二步驟的活化能，因而第一步驟是反應的動力學控制因素，在這一步驟中，原子態的ti 、 si 、 c分別從基體鈦合金和纖維中分解出來。

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絡服務給600名本地科研用戶以及一些所外互聯網用戶；同時該系統中所包含的網絡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。

The latter plays a very important role in the study of the mechanism and dynamics of the recognition . it includes the molecular modeling , confirming the binding sites , the calculation of interactions between receptor and ligand , the docking research of the complex , the calculation of dynamic and thermodynamic properties etc . many theoretical calculation methods are involved , such as quantum chemistry , molecular mechanisms , molecular dynamics , monte carlo method and free energy calculation and so on 其中計算機模擬方法是研究分子識別機制及其動態過程的重要途徑，包括底物及受體分子模型的構建、底物及受體相互作用位點的確定、相互作用力的計算、底物及受體分子的對接及其動態過程的研究、體系熱力學及動力學性質的計算等方面內容。

Quantitative structure - activity relationship is a method building a statistical model . the model can quantificationally predict structure - activity relationship of molecule , and bioactivity of new molecules can be known . structure of molecule , which is described by parameters in physical chemistry , biochemistry and quantum chemistry , includes functional group , minor structure , molecular fragment , chemical composition 本文提出了一種定量構效關系的處理方法,即應用支持向量回歸方法解決定量構效關系,并且應用這種方法預測了芳香烴化合物生物降解度與喜樹堿化合物抗腫瘤生物活性,取得了比較令人滿意的結果。

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。

The present situation and expectation of domestic and overseas acidizing corrosion inhibitors were reviewed in this paper . and their characteristics and results of application in oil and gas fields were evaluated . furthermore , the research of quantum chemistry on organic corrosion inhibitors was introduced 綜述了國內外酸化緩蝕劑的應用現狀及其發展動向,評價了油氣田酸化作業中常用緩蝕劑的性能特征、適用范圍和應用效果,并介紹了有機緩蝕劑量子化學研究

After getting thermo - chemical data of some compounds by using gaussian 98 software of quantum chemistry and obtaining activities of elements in ti matrix , the gibbs function increments , rg , for 16 chemical reactions at the interface of 12 scs - 6 sic / ti composites were calculated 結合量子化學研究結果，計算了scs - 6sic纖維與ti - al金屬間化合物和典型的近、 + 、近及鈦合金組成的復合材料體系可能發生的16個界面反應的gibbs函數變_ rg 。

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于發展用數學的理論和計算描述電子的運動和分子結構，并使這種方法得到應用。

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。

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。

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 量子化學計算表明其離解能分別為108kj mol 、 499 . 7kj mol和626 . 1kj mol ，與文獻報道的試驗值吻合。離解能數據及速率常數的計算均證明ti的離解較為容易。

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 本文運用量子化學計算方法對ca _ 3co _ 2o _ 6和ca _ 3co _ 4o _ 9層狀氧化物體系的熱電性質進行了研究，解釋了其傳導特性及其具有良好熱電性能的原因。

Therefore , in this paper , the interfacial reactions of sic / ti composites were studied by means of quantum chemistry , thermodynamics , kinetics , diffusion dynamics and experiment 因此本文運用量子化學、熱力學、動力學、擴散等理論，并采用實驗觀察，對sic ti基復合材料界面反應進行了多方面的研究，揭示了界面反應的本質。

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基于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 。

While merkel hosts the leaders of the world ' s eight most wealthy nations , her husband , a professor of quantum chemistry , will be the only male with the spouses of the other presidents and prime ministers 在默克爾接待世界上最富裕的八個國家的領導人的同時，她的身為量子化學教授的丈夫將成為各位領導人配偶中的唯一男性。

While merkel hosts the leaders of the world ' s eight most y nations , her husband , a professor of quantum chemistry , will be the only male with the spouses of the other presidents and prime ministers 在默克爾接待世界上最富裕的八個國家的領導人的同時，她的身為量子化學教授的丈夫將成為各位領導人配偶中的唯一男性。

The result is useful for us to choose the ti matrices . based on quantum chemistry , a two - step dynamic model of interfacial reaction in scs - 6 sic / ti composites was built up 在量子化學研究的基礎上，建立了scs - 6sic ti基復合材料界面反應的反應動力學模型，即反應是通過原子態的中間態分二個步驟進行的。