In this thesis,based on the DFT+NEGF first-principles method,we construct a lead-molecule-lead sandwich system with single benzene-based molecule to investigate the relationship between the structure and properties of the molecular devices and the factors that influence properties of the molecular devices.Our computational investigations on these molecular devices are primarily concentrated on the effect of contact geometry between molecules and electrodes,the effect of side groups,the effect of different torsion angle between two phenyl rings and the effect of external electric field.This thesis consists of five chapters:In Chapter one,we mainly introduce the research background and development of the molecular electronics,including the experimental fabrication of molecular electronic components and theoretical simulation methods.Afterwards we discuss the questions that need to be solved in this area.Finally,the main contents of this thesis are listed.In Chapter two,we introduce the theoretical methods used in this thesis, including the main first-principles calculation methods,i.e.,the Density-Functionmethod and nonequilibrium Green\'s function.

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Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

為了明確地考慮和處理分子中存在的化學(xué)鍵，以便能夠更好地描述體系中的電荷分布進(jìn)而準(zhǔn)確地描述分子體系中的有關(guān)物理化學(xué)性質(zhì)av网页在线观看啦，尤其是與化學(xué)鍵有關(guān)的物理化學(xué)性質(zhì)国产一区二区三区手机在线观看，我們在密度泛函理論和電負(fù)性均衡原理基礎(chǔ)上提出了原子-鍵電負(fù)性均衡模型，原子-鍵電負(fù)性均衡模型的主要內(nèi)容是：(1)考慮到分子體系中存在各種化學(xué)鍵這個事實91xxxxx在线，將分子空間看成是由原子區(qū)和化學(xué)鍵區(qū)組成的亚州激情婷婷六月，將分子的單電子密度表達(dá)成為分子中各組成原子的單電子密度和各化學(xué)鍵的單電子密度的加和，從而得到了原子-鍵電負(fù)性均衡模型的基本方程：分子體系總能量〓和分子中原子電負(fù)性〓和化學(xué)鍵電負(fù)性〓表達(dá)式狠狠操人人爱。

The main contents are:(1) The polarized laser Raman spectra of acetone, methyl alcohol, alcohol, ethylene glycol, formamide, acetonitrile, acetic acid, Chloroform, Methylene chloride, and Bromoform are measured in the experiment.(2) The depolarization ratio of Raman shift in the measured spectrum are

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In such doing, this dissertation serves as a step stone for papers of its counterparts to come, and, more importantly, it proposes a strategic alternative to the realization of models for image processing. This dissertation consists of three major parts. In the first part, detailed discussions and delicate analyses of academic papers on Cellular Neural Network will be provided in the hope of helping us see the potentiality of Cellular Neural Network in the applications of image processing. I will focus on the aforementioned limitations on hardware compilation as well. In the second part, I will put forth "texture analysis" as one basic model of analysis when we apply Cellular Neural Network to image processing. In this so-called texture analysis, a useful "spatial feature" is especially drawn to help us overcome possible problems of more complicated Cellular Neural Network applications in image processing."Spatial feature" also serves as a well-functioning mechanism for technology of image identification. In the last part of this thesis, I will look into a case study, where Cellular Neural Network is applied to help de-screen document image. Using it as an example, we will see how algorithms of Cellular Neural Network may be of marvelous use in applications in document image processing, since it would reduce a great deal of calculation and computation when applied to software compilation, yet opens up unlimited possibilities for higher-speed hardware compilation of high-level image processing.

這篇論文主要可以分為三大部分：在第一部份里谁有黄色网址，我們會詳細(xì)地說明并討論在過去到現(xiàn)在大部分將分子類神經(jīng)網(wǎng)路應(yīng)用於影像處理的相關(guān)文獻(xiàn)及未來所有可能的發(fā)展和技術(shù)，另外也將分子類神經(jīng)網(wǎng)路作一完整的介紹国产qv，除此之外，我們也會特別著重於分子類神經(jīng)網(wǎng)路在影像處理相關(guān)應(yīng)用理論的討論以及其硬體實現(xiàn)化的考量视频偷拍网；在第二部分里日韩午夜福利尤物在线观看视频，我們提出了一個將分子類神經(jīng)網(wǎng)路應(yīng)用於影像辨識處理的基礎(chǔ)分析—紋路分析，這是由於紋路分析的復(fù)雜性和普遍性會使得分子類神經(jīng)網(wǎng)路於高階影像處理的應(yīng)用不會只局限在單一的影像處理技術(shù)日韩深夜在线，其中我們也提出了一個相當(dāng)有用的空間特徵免费高清一级片，此一特徵不但可以使復(fù)雜地高階影像處理能夠應(yīng)用分子類神經(jīng)網(wǎng)路，也為影像辨識技術(shù)提供了一個很好的辨識機制无码日韩人妻视频；在最后一部分里自拍视频在线观看网站，我們也將文件影像分析做了一個完整的剖析，并以文件影像的去網(wǎng)點為例來說明在實際情況下的分子類神經(jīng)網(wǎng)路的應(yīng)用AAA无码久久久精品毛片，如此演算法的開發(fā)也為文件影像處理提供了更多實際的應(yīng)用欧美日韩免费高清视频一区二区，更考量了文件影像處理若以軟體實現(xiàn)時的計算量負(fù)荷，而對未來高階數(shù)位影像處理能夠以硬體實現(xiàn)來提高處理速度提供了無限的可能禁★网址天堂18在线观看黄。

It comprises following steps: dissolving cross linker, functional monomer, mode molecule and initiator into pore-generating agent, getting mixing solvent; hypersonic de-gassing the mixing solvent; venting nitrogen after even mixing, sealing at nitrogen condition or vacuum condition; proceeding polymerization reaction, employing heat initiation for molecule engram polymer; grinding got molecule engram polymer after polymerization, sifting and removing mode molecule with organic solvent, checking with high efficiency liquid chromatography- ultraviolet until there is no mode molecule; vacuum drying and getting final product.

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As the secondary generation host, CD have received considerable attention because of its particular characterization, and the studies on host-guest interaction based on CD had been transferred from the processes and mechanism of inclusion complex between a pair of host and guest to construction of functional supramolecular aggregates, then these will be useful in the design and preparation of molecular machine and molecular devices, such as molecular pinchers, molecular gears, molecular motors and molecular balances, etc.

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Specifically, itcontains 8 chapters.In chapter 1, the formation, structures, properties and the futureprospect of liposome were thoroughly reviewed;In chapter 2, the stibility and permeability of phopholipid -eleostericacid liposome were studied together with the effect of polymerizationof eleostearic acid. This membrane system was very sensitive to 〓,the effect of 〓 was clarified to increase the aggregation/fusion ofliposomes and made the permeability of mixed liposomes much higher;In chapter 3, two polymerizable conjugated diyne bolaamphiphiles were synthesized. They could form very stable mixed liposome, andthe diyne could be polymerized by UV light in bilayer liposomes, as aresult, the stability of mixed liposome against solvent or surfactantafter polymerization were enhanced. In chapter 4, two kinds of amphiphilic amino acids were synthesized andstable liposomes were formed therefrom After the condensationpolymerization of amino acid in bilayer liposomes, stable polypeptide liposomes were obtained, which had lower phase transition temperatureand higher permeability.In chapter 5, four kinds of glycolipids were synthesized and theiraggregation behavior in water was comparied. When incorporated intophospholipid bilayer membranes, they could increase the phase transitiontemperatures and inhibit the aggregation and fusion of mixedliposomesat lower temperature.In chapter 6 and 7, three kinds of steroidal bolaamphiphiles withdifferent chain lengths were synthesized. Incorporation of steroidalmoiety to the center of lipid bilayer membrane obviously increased themobility of lipid membrane and shifted Tc to lower temperature side incomparasion with cholesterol. The bolaamphiphile which was shorter thanthe hosted lipid bilayer membrane thickness influenced the lipid packingmore obviously.

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First, the significant of co-factor InsP6 and center water in the mechanism of auxins are explored by docking; second, the experiments that compared with the docking rusults of two situations involving fully rigid and selective flexible of active residue of the receptor TIR1 illuminate that selective flexibility docking by AutoDock4 reports more rational results, so that, AutoDock4 dockings are implemented with TIR1-Auxins; third, AutoDock4 docking by TIR1-Auxins-Aux/IAA illuminates that auxin as a molecular glue enhances the interaction between TIR1 receptor and Aux/IAA substrate by the weak interactions, such as hydrogen bond and hydrophobic interaction, furthermore, the weak interactions between receptor protein and ligands greatly influence on auxin activity of auxin ligands.

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The results of its fluorescence probe showed that when the guanidine hydrochloride concentration in denaturation solution was about 1.0 mol/L,there existed some stable hydrophobic regions,which could interact with a hydrophobic reagent 8-anilino-1-naphthalene sulfonic acid,in the partially folded intermediate of Bacillus amyloliquefaciensα-amylase;with the denaturation concentration increasing,the stable hydrophobic regions disappered.the results of fluorescence quenching using acrylamide and potassium iodide as quenchers showed that using acrylamide as quenchers,with the protein denaturation extent increasing,the number of Trp that can be quenched increased untill all the Trp residues were quenched;Using potassium iodide as quenchers,with the maximum number(8) of tryptophan residues in a partially folded intermediate Bacillus amyloliquefaciensα-amylase molecule could be quenched by potassium iodide;with the denaturation concentration increasing,the number of Trp that can be quenched decreased to 5.the results of their protein electrophoreses and SEC showed that no aggregate or aggregate precipitation of Bacillus amyloliquefaciensα-amylase formed during the whole unfolding/refolding procedure of Bacillus amyloliquefaciensα-amylase induced by guanidine hydrochloride or urea.

ANS外源熒光探針結(jié)果表明：鹽酸胍誘導(dǎo)的芽孢桿菌α-淀粉酶分子去折疊過程中存在著能夠與探針分子1-苯胺基-8-萘磺酸結(jié)合的穩(wěn)定的疏水區(qū)域性交配网站；而隨著芽孢桿菌α-淀粉酶分子在鹽酸胍溶液中變性程度的加深另类A片，這一疏水區(qū)域逐步被瓦解。丙烯酰胺和碘化鉀猝滅結(jié)果表明：在鹽酸胍溶液中欧美色图亚洲性爱，隨著芽孢桿菌α-淀粉酶分子變性程度的進(jìn)一步加深四虎成人最新影院网址在线观看免费，其分子內(nèi)能夠被丙烯酰胺接近的色氨酸殘基逐漸增多，直至全部被猝滅亚洲图片自拍偷拍。但位于芽孢桿菌α-淀粉酶分子表面的能夠被碘化鉀猝滅的色氨酸殘基影音先锋5566乳爆制服，在中間態(tài)芽孢桿菌α-淀粉酶分子中數(shù)目達(dá)到最大的8個，而隨著其分子變性程度的進(jìn)一步加深狂野欧美激情XXXXX，反而減少至5個人人看人人摸人人草。

Therefore, the EL spectra of (Znq_2)_4 is wider than that of Znq_2. 4._2 was synthesized. The analysis of molecular spatial structure and the characterization of material performance of_2 and Liq showed that two Liq molecules and two Naq molecules were connected by Na-O-Na bond bridges to form_2. Compared with Liq,_2 exhibits stronger rigidity in planar molecular structure, larger steric hindrance and intermolecular distance, and much smaller molecular polarity, thus resulting in much longer fluorescence lifetime, much higher fluorescence quantum efficiency, wider energy bandgap and better film formability. When used as light-emitting layer in OLED,_2 shows lower formation probability of excited dimmer and exciplex formation than Liq, thus emits bluer light with higher current efficiency than Liq. When_2 ultrathin film is used as electron injection layer in OLED, it exhibits higher current density, higher luminance, lower turn-on voltage and higher current efficiency than Liq ultrathin film for the existence of sodium ions in_2 ultrathin film. 5. The summarization the relationship between molecular spatial structure and material performance of Alq_3,(Znq_2) and Liq, lead the conclusion that the molecular spatial structure of Mq_n affects its material performance in such aspects as the rigidity of planar molecular structure, intermolecular interaction, molecule stacking mode and intermolecular distance.

制備了_2，通過對_2和Liq的分子空間結(jié)構(gòu)與性能進(jìn)行分析與討論欧美性爱在线视频，發(fā)現(xiàn)_2是通過兩個Na-O-Na鍵橋?qū)蓚€Liq和兩個Naq連接構(gòu)成的激情淫荡乱伦小说图片，其分子平面結(jié)構(gòu)的剛性程度強于Liq，空間位阻大于Liq青青国产手机在线视频首页，分子之間的距離大于Liq欧洲黄色无码，分子極性遠(yuǎn)遠(yuǎn)小于Liq；_2的熒光壽命長于Liq三级日本在线看，熒光量子效率高于Liq日韩最新在线观看网址，成膜性優(yōu)于Liq；_2的禁帶寬度比Liq大日韩三级片大全，光致發(fā)光光譜中_2的最大發(fā)射峰較Liq發(fā)生藍(lán)移91精品免费；當(dāng)_2在OLED中作為發(fā)光層時，激發(fā)二聚體與激基復(fù)合物的生成幾率遠(yuǎn)遠(yuǎn)小于Liq国产精品国产首页，發(fā)的光比Liq更藍(lán)777www欧美黄色视频，電流效率大于Liq；_2超薄膜中有Na離子的存在精品剧情日韩欧美在线观看视频，與Liq超薄膜相比免费黄色无码视频在线观看，當(dāng)其在OLED中作為電子注入層時，具有更大的電流密度性vr片免费视频，更高的發(fā)光強度人人摸人人操.，更低的閾值電壓和更高的電流效率 5、對上述Alq_3美女性爱国产、Znq_2和Liq的分子空間結(jié)構(gòu)與材料性能之間的關(guān)系進(jìn)行了歸納總結(jié)二级黄片免费，認(rèn)為Mq_n的分子空間結(jié)構(gòu)主要在分子平面結(jié)構(gòu)的剛性程度，相鄰分子之間的相互作用黄色看片网址，分子堆疊的方式和分子之間的距離這四個方面影響其性能99riav8。