共查询到20条相似文献,搜索用时 426 毫秒
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分子器件具有尺寸小、设计合成可控、存储量大、反应速度快、人工智能等诸多优点,是当今化学、物理和材料等领域研究最为重要的一个交叉领域.综述了近些年来分子逻辑器件领域的研究进展.介绍了各种类型的分子逻辑门、半(加)减法器、分子逻辑线路以及DNA分子和固态分子计算.最后提出了分子器件存在的问题并展望了其应用前景. 相似文献
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分子印迹技术是制备对特定目标分子具有特异性识别能力的高分子材料的技术,所制备的高分子材料被称为分子印迹聚合物.分子印迹聚合物因具有预定性、识别性和实用性三大优点已广泛应用于分离、模拟抗体与受体、催化剂以及仿生传感器等方面和领域,显示出了广泛的应用前景.作者对分子印迹技术的发展历史、基本原理、分类、应用现状以及一些新的研究热点进行了综述. 相似文献
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分子电子学已成为21世纪研究的热点. 通过将具有特定功能的分子连接在纳米尺度金属电极之间从而构筑包括分子导线、开关、整流器在内的各种分子尺度电子器件, 这引起了科学家们广泛的研究兴趣. 在分子电子学研究中, 构筑金属/分子/金属(MMM)分子结是研究分子器件中电子传输性质的关键. 尽管已经取得了很大的进展, 目前在纳米尺度下构筑稳定可靠的MMM分子结并测试单个分子的电学性质仍然面临很多挑战. 本文着重对单分子电学性质的测试技术和相关理论研究的最新进展以及存在的挑战做了概述. 相似文献
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左旋氧氟沙星分子模板聚合物的分子识别 总被引:1,自引:0,他引:1
左旋氧氟沙星(Levofloxacin,LVLX)为新一代喹诺酮类合成抗菌药物,是氧氟沙星的光学活性S-(-)异构体,控制并检测人体中的左旋氧氟沙星浓度在临床检测和药代动力学方面具有重要意义。本实验以左旋氧氟沙星为模板分子,乙腈为溶剂,α-甲基丙烯酸(MAA)和4-乙烯基吡啶(4-VP)为功能基单体,乙二醇二甲基丙烯酸酯(EGDMA)为交联剂,采用分子模板技术合成了对左旋氧氟沙星具有特效选择性吸附的一种新型分子模板聚合物,并系统地研究了其吸附性质和分子识别功能。结果表明,模板聚合物比非模板聚合物对药物左旋氧氟沙星表现出较高的吸附能力和选择性。 相似文献
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P. C. Hiberty 《International journal of quantum chemistry》1981,19(2):259-269
A method of expansion of molecular orbital wave functions into valence bond (VB ) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as a linear combination of VB functions, characteristic of structural formulas of the fragment but whose remaining bonds are frozen. Structural weights for the fragment are deduced from this expression. Delocalized molecular orbitals are used as a startpoint, as they are after an ordinary SCF calculation. Wave functions of medium-sized molecules may be analyzed with reasonable storage requirements in a computer. 相似文献
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It is well known that in any ab initio molecular orbital (MO) calculation, the major task involves the computation of molecular
integrals, among which the computation of Coulomb integrals are the most frequently encountered. As the molecular system gets
larger, computation of these integrals becomes one of the most laborious and time consuming steps in molecular systems calculation.
Improvement of the computational methods of molecular integrals would be indispensable to a further development in computational
studies of large molecular systems. The atomic orbital basis functions chosen in the present work are Slater type functions.
These functions can be expressed as finite linear combinations of B functions which are suitable to apply the Fourier transform method. The difficulties of the numerical evaluation of the analytic
expressions of the integrals of interest arise mainly from the presence of highly oscillatory semi-infinite integrals. In
this work, we present a generalized algorithm based on the nonlinear transformation of Sidi, for a precise and fast numerical evaluation of molecular integrals over Slater type functions and
over B functions. Numerical results obtained for the three-center two-electron Coulomb and hybrid integrals over B functions and over Slater type functions. Comparisons with numerical results obtained using alternatives approaches and an
existing code are listed. 相似文献
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The simulation of an Aerosol OT micelle in the apolar environment is performed via the molecular dynamics method in the approximation of a coarse-grain model. The mean size and shape of a micelle, as well as its molecular structure, are determined as functions of the water-surfactant ratio and aggregation number. Geometric parameters of aggregates are estimated through calculation of the inertia tensors of its internal portion under the assumption of an ellipsoidal shape of a micelle. Radial profiles of the partial density and pair correlation functions are obtained, which are used to calculate coordination numbers for water molecules, counterions, and surface-active ions. The most probable arrangement of water molecules and surfactant anions are found on the basis of orientation distribution functions. 相似文献
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Fitted electron density functions constitute an important step in quantum similarity studies. This fact not only is presented in the published papers concerning quantum similarity measures (QSM), but also can be associated with the success of the developed fitting algorithms. As has been demonstrated in previous work, electronic density can be accurately fitted using the atomic shell approximation (ASA). This methodology expresses electron density functions as a linear combination of spherical functions, with the constraint that expansion coefficients must be positive definite, to preserve the statistical meaning of the density function as a probability distribution. Recently, an algorithm based on the elementary Jacobi rotations (EJR) technique was proven as an efficient electron density fitting procedure. In the preceding studies, the EJR algorithm was employed to fit atomic density functions, and subsequently molecular electron density was built in a promolecular way as a simple sum of atomic densities. Following previously established computational developments, in this paper the fitting methodology is applied to molecular systems. Although the promolecular approach is sufficiently accurate for quantum QSPR studies, some molecular properties, such as electrostatic potentials, cannot be described using such a level of approximation. The purpose of the present contribution is to demonstrate that using the promolecular ASA density function as the starting point, it is possible to fit ASA-type functions easily to the ab initio molecular electron density. A comparative study of promolecular and molecular ASA density functions for a large set of molecules using a fitted 6-311G atomic basis set is presented, and some application examples are also discussed. 相似文献
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Easton CJ Lincoln SF Barr L Onagi H 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(13):3120-3128
Molecular reactors are miniature vessels for the assembly of reactants at the molecular level, in order to change the nature of chemical transformations. It seems probable that those that will find most immediate applications are those that change product ratios or give products which would not readily form in the absence of the reactors, and thereby afford easy access to materials that are otherwise difficult to obtain. Molecular machines consist of interrelated parts with separate functions and perform some kind of work, at the molecular level. Practical examples are likely to be relatively uncomplicated and not based on individual functions of single-molecule devices. Instead they will probably rely on extensive redundancy of the molecular components and their interactions and reactions, as well as of the machines themselves. 相似文献
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ObjectiveTo explore the disturbed molecular functions and pathways in clear cell renal cell carcinoma (ccRCC) using Gibbs sampling.MethodsGene expression data of ccRCC samples and adjacent non-tumor renal tissues were recruited from public available database. Then, molecular functions of expression changed genes in ccRCC were classed to Gene Ontology (GO) project, and these molecular functions were converted into Markov chains. Markov chain Monte Carlo (MCMC) algorithm was implemented to perform posterior inference and identify probability distributions of molecular functions in Gibbs sampling. Differentially expressed molecular functions were selected under posterior value more than 0.95, and genes with the appeared times in differentially expressed molecular functions ≥5 were defined as pivotal genes. Functional analysis was employed to explore the pathways of pivotal genes and their strongly co-regulated genes.ResultsIn this work, we obtained 396 molecular functions, and 13 of them were differentially expressed. Oxidoreductase activity showed the highest posterior value. Gene composition analysis identified 79 pivotal genes, and survival analysis indicated that these pivotal genes could be used as a strong independent predictor of poor prognosis in patients with ccRCC. Pathway analysis identified one pivotal pathway − oxidative phosphorylation.ConclusionsWe identified the differentially expressed molecular functions and pivotal pathway in ccRCC using Gibbs sampling. The results could be considered as potential signatures for early detection and therapy of ccRCC. 相似文献
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Dirk Meinköhn 《Theoretical chemistry accounts》1978,47(1):67-79
Analytic chirality functions in one or more ligand parameters representing pseudoscalar molecular properties are shown to decompose as linear combinations in the elementary chirality functions of a suitable module basis. The implications of this decomposition for an approximation ansatz are considered. 相似文献
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D. L. Gurina M. L. Antipova V. E. Petrenko 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2011,85(5):797-803
The Car-Parrinello nonempirical molecular dynamics method was used to obtain radial distribution functions of water at the
critical point and in six sub- and supercritical states. The influence of changes in state parameters on radial distribution
functions was found to be much stronger close to the saturation curve than in the region of high pressures. The reproduction
of radial distribution functions by classical and quantum molecular dynamics methods was analyzed. The positions of radial
distribution peaks and the ratios between their heights were found to be almost identical and to correspond to the experimental
data, but, as concerns quantitative estimates of peak heights, the same contradictions are observed as between the data of
various experimental studies. 相似文献
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《Polymer Gels and Networks》1993,1(3):199-210
In previous papers a statistical theory was presented concerning network formation by polyfunctional crosslinking of existing polydisperse (non-uniform) primary polymers. Relationships were derived between network parameters and the equilibrium shear modulus during crosslinking processes of polymers of various molecular weight distributions. In the present paper the various relationships obtained are compared. Moreover, results of calculations for a hypothetical crosslinking process are presented, such as the weight fractions of sol, ideal network and free or dangling ends and the molecular weights between crosslinks as functions of the equilibrium shear modulus for various molecular weight distributions. Furthermore, the results of fractionation of the primary polymer, as a consequence of the crosslinking process, are shown and also the crosslinking indexes as functions of the sol fraction. 相似文献