共查询到20条相似文献,搜索用时 93 毫秒
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一氧化氮——一种重要的生物活性分子 总被引:2,自引:0,他引:2
讨论了一氧化氮在哺乳动物体内的作用,形成及其重要反应,以期使人们对这种过去只被看作是有毒气体的物质,有一个新的理解和认识。 相似文献
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从 6 0种球形蛋白质的结构出发 ,采用Miyazawa Jernigan相互作用矩阵 ,计算了蛋白质分子中氨基酸之间的相互作用能 .发现构成蛋白质分子的 2 0种氨基酸可分成疏水 (Hydrophobic ,H)、中性 (Neutral,N)、亲水(Hydrophilic ,P)基团 .在计算它们之间相互作用能的基础上 ,建立了蛋白质分子的HNP格点模型 .用这个模型计算了二维蛋白质分子在自然态 (Nativestate)时的构象性质 .同时研究了氨基酸序列为HHNHNPNHPP HPNPPHPHPPHHPHNH的折叠过程 ,得到其基态能量为 - 6 4 89RT .这能为研究球形蛋白质的构象性质及折叠过程提供一种更合理的格点模型 相似文献
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利用时间分辨飞秒光电子影像技术结合时间分辨质谱技术, 研究了氯苯分子第一激发态的超快过程. 266.7 nm单光子将氯苯分子激发至第一激发态. 母体离子时间变化曲线包括了不同的双指数曲线. 一个是时间常数为(152±3) fs的快速组分, 另一个是时间常数为(749±21) ps的慢速组分. 通过时间分辨的光电子影像得到了时间分辨的光电子动能分布和角度分布. 时间常数为(152±3) fs的快速组分反映了第一激发态内部的能量转移过程, 这个过程归属为氯苯分子第一激发态耗散型振动驰豫过程. 时间常数为(749±21) ps的慢速组分反映了第一激发态的慢速内转换过程. 另外, 实验实时观察到典型的非对称陀螺分子(氯苯)激发态的非绝热准直和转动退相干现象. 并推算出第一次转动恢复时间为205.8 ps (C类型)和359.3 ps (J类型). 相似文献
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详细讨论了稀溶液、亚浓溶液、浓溶液和极浓溶液中分子链构象的演变,考察了在溶致凝聚过程中分子链的链间相互作用、关联作用和分子链尺寸的变化规律,给出了排除体积的严格定义,引入热关联效应、长程关联效应和全高斯链浓度等概念。指出在不同浓度溶液中,分子链在不同尺度上构象状态不同;在从孤立单链态(良溶液中)向多链聚集态的溶致凝聚过程中,单链的尺寸一直在收缩,由Flory尺寸RF缩小至无扰尺寸R0。这是大分子凝聚过程的一个特点。 相似文献
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L-色氨酸分子印迹传感器敏感膜的制备与性能 总被引:1,自引:0,他引:1
以L-色氨酸(L-Trp)为模板分子, 邻苯二胺(o-PD)为功能单体, 在金电极表面原位合成了分子印迹聚合物敏感膜; 通过循环伏安法(CV)、 差示脉冲伏安法(DPV)和电化学阻抗谱法(EIS)考察了该电极的性能. DPV测试结果表明, 在1×10-8~2×10-7 mol/L范围内, 峰电流与L-Trp的浓度呈线性关系, 检出限为0.3×10-8 mol/L; 选择识别性实验结果表明, L-Trp印迹敏感膜的印迹因子达到3.72, 相对于干扰物的选择因子均大于1, 对与L-Trp结构相似的L-酪氨酸(L-Tyr)的选择因子也达到2.30, 说明该印迹膜对L-Trp具有良好的选择性; 识别过程动力学研究结果表明, 印迹膜对L-Trp的识别是一个两步连续发生的过程, 即快结合过程和慢吸附过程. 相似文献
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A series of simulations of the crystallization and vitrification processes for metal Cu were carried out by means of the molecular dynamics technique. The radial distribution function, common neighbors, internal energy and volume of the system were recorded during the processes. The atomic internal energy, atomic Voronoi volume and atomic stress field of the relax system were analyzed at zero temperature. The interaction between atoms in the system is described using the embedded atom potential as proposed by Mishin. The simulation results show that crystalline and non-crystalline phases form at lower and higher cooling rates respectively. In comparison to nanocrystals, it is found that metallic glass has higher internal energy and larger volume. The intrinsic stress field is induced by distortion of the lattice. 相似文献
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Sanvito S 《Chemical Society reviews》2011,40(6):3336-3355
The electron spin made its debut in the device world only two decades ago but today our ability of detecting the spin state of a moving electron underpins the entire magnetic data storage industry. This technological revolution has been driven by a constant improvement in our understanding on how spins can be injected, manipulated and detected in the solid state, a field which is collectively named Spintronics. Recently a number of pioneering experiments and theoretical works suggest that organic materials can offer similar and perhaps superior performances in making spin-devices than the more conventional inorganic metals and semiconductors. Furthermore they can pave the way for radically new device concepts. This is Molecular Spintronics, a blossoming research area aimed at exploring how the unique properties of the organic world can marry the requirements of spin-devices. Importantly, after a first phase, where most of the research was focussed on exporting the concepts of inorganic spintronics to organic materials, the field has moved to a more mature age, where the exploitation of the unique properties of molecules has begun to emerge. Molecular spintronics now collects a diverse and interdisciplinary community ranging from device physicists to synthetic chemists to surface scientists. In this critical review, I will survey this fascinating, rapidly evolving, field with a particular eye on new directions and opportunities. The main differences and challenges with respect to standard spintronics will be discussed and so will be the potential cross-fertilization with other fields (177 references). 相似文献
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Andrzej J. Sadlej 《Theoretical chemistry accounts》1978,47(3):205-216
The electric field variant (EFV) Gaussian basis sets of double-zeta (2-) quality are used for the calculation of the electric dipole polarizabilities of diatomic molecules in the Hartree-Fock approximation. The explicit external electric field dependence of the GTO basis set, introduced according to the method described in Part I of this series, is shown to account for the major portion of the electric field induced deformation of the wavefunction. The Polarizabilities obtained in the present calculations are quite close to the best Hartree-Fock results. The deviations from near-Hartree-Fock values amount to 3–8 per cent for the parallel component and to 10–15 per cent for the perpendicular one. It was also shown that the same method leads simultaneously to a considerable improvement of the dipole moments.This research was supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences. 相似文献
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Rahul Narayanan Depanjan Sarkar Prof. R. Graham Cooks Prof. Thalappil Pradeep 《Angewandte Chemie (International ed. in English)》2014,53(23):5936-5940
Ambient ionization is achieved by spraying from a carbon nanotube (CNT)‐impregnated paper surface under the influence of small voltages (≥3 V). Organic molecules give simple high‐quality mass spectra without fragmentation in the positive or negative ion modes. Conventional field ionization is ruled out, and it appears that field emission of microdroplets occurs. Microscopic examination of the CNT paper confirms that the nanoscale features at the paper surface are responsible for the high electric fields. Raman spectra imply substantial current flows in the nanotubes. The performance of this analytical method was demonstrated for a range of volatile and nonvolatile compounds and a variety of matrices. 相似文献
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We carried out molecular dynamics (MD) simulations for a dilute aqueous solution of pyrimidine in order to investigate the mechanisms of field-induced molecular alignment in a liquid phase. An anisotopically polarizable molecule can be aligned in a liquid phase by the interaction with a nonresonant intense laser field. We derived the effective forces induced by a nonresonant field on the basis of the concept of the average of the total potential over one optical cycle. The results of MD simulations show that a pyrimidine molecule is aligned in an aqueous solution by a linearly polarized field of light intensity I approximately 10(13) W/cm2 and wavelength lambda = 800 nm. The temporal behavior of field-induced alignment is adequately reproduced by the solution of the Fokker-Planck equation for a model system in which environmental fluctuations are represented by Gaussian white noise. From this analysis, we have revealed that the time required for alignment in a liquid phase is in the order of the reciprocals of rotational diffusion coefficients of a solute molecule. The degree of alignment is determined by the anisotropy of the polarizability of a molecule, light intensity, and temperature. We also discuss differences between the mechanisms of optical alignment in a gas phase and a liquid phase. 相似文献
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1 INTRODUCTION Zeolites have attracted much attention in both scientific and industrial areas for their special characteristics and multiple uses. Zeolites are composed of TO4 (T = Si, Al, Ga, P, etc.) tetrahedra which are connected with each other by sharing oxygen atoms to produce a complex and repetitive three-dimensional atom network with regular molecular dimension cavities joined by channels. Shape selectivity is the most important property of zeolites. Combined with the possib… 相似文献
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We report a theoretical study for the conformational switching of molecules on Au(111) surface in the presence of an applied electric field. Ab initio calculations for N-(2-mercaptoethyl)benzamide indicate that this molecule, when adsorbed, can exist as two stable conformers of nearly equal energies, but the dipoles point in reverse directions with respect to the surface. An electric field can be used to "switch" one conformer to the other, and during this process, there is an abrupt change in the height of the molecule from the surface. This change is expected to cause a conductance switching in the system. Further calculations for N-(2-mercaptoethyl)-4-phenylazobenzamide suggest that the experimentally observed phase switching of this molecule is associated with a conformational change accompanied by dipole reversal. 相似文献
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共价双金属配合物因其结构的优越性,在分子器件特别是分子导线的研究方面有广阔的应用前景。分子内电子耦合作用的研究是揭示这类配合物构成的分子导线性能的关键之一。本文介绍了共价双金属配合物的分子内电子耦合作用及此类配合物的结构特点,总结了近年来共价双金属配合物在分子导线领域的研究进展,并对共价双金属配合物的发展前景进行了展望。 相似文献
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In the search for optimal electro-optical modulating materials we report in this work molecular dynamics simulations of polycarbonate doped with Lemke chromophores which is a promising candidate system for materials with such functionality. The simulations cover the electric field poling effects on the chromophore order at a temperature above the glass transition temperature (Tg) of the material, the cooling procedure from liquid state to the glass state in the presence of the poling field, and the back relaxation of the system after removal of the field. Our study shows that electric field poling results in a higher chromophore order and that the order is also maintained during the cooling procedure with the poling field applied. In the liquid state, the applied poling field has little effect on the structure of the material. However, after the cooling procedure, the structure changes significantly because the polymer matrix tends to become closely packed. Our study thus indicates that for the bulk material, the structure of the host matrix is very important in determining the performance of the material. 相似文献
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ZHU Xiao-Yang 《高等学校化学学报》2000,21(Z1):348
The use of molecules as electronic devices is one of the focuses in the emerging field of nanotechnology. Two issues of relevance to this topic will be discussed in this lecture. In the first part, I will discuss the interfacial electronic structure and electron transport mechanism at molecular-metal junctions. Recent results from my laboratory revealed the role of chemical anchor in electron transport and the formation of molecular quantum wells at metal/organic interfaces. In the second part, I will present a general strategy to integrate molecular components into silicon technology. The application of this chemistry beyond molecular electronics will also be discussed. 相似文献