量子相干控制化学反应的进展和机遇

1995年,人们曾预言"量子控制多体动力学将成为化学物理的主流"(引自第20届Solvay化学会议上Stuart A.Rice的主旨演说.Solvay会议是研讨未来科学的高级会议.这一届会议的主题是"光化学: 化学反应及其飞秒尺度上的控制"). 现在, 我们看到了这股潮流正源源而来,每年都不断地在Nature、 Science等杂志上刻下了里程碑.     

量子机器学习在催化化学研究中的应用

量子机器学习融合了量子化学与机器学习的优点,具有比传统密度泛函理论更快的计算速度和更高的准确性.量子机器学习可为复杂、多维、多尺度的催化化学提供更智能和有效的研究方式,通过训练可靠的数据及建立合理的模型和算法,快速、准确地预测最优的催化剂设计参数、最佳的催化剂材料的合成方法和反应条件、以及催化剂结构和性能之间的关系.作者就量子机器学习应用于催化材料的设计、催化反应性能和催化反应机理三方面的发展趋势进行了概述.     

碳量子点的合成研究进展与展望

碳量子点(CQDs)呈现出的亲水性、低细胞毒性、化学及光稳定性等优异性质,使其在化学、生物医学、传感学及光电子学领域得到了广泛的关注与应用。本文重点介绍CQDs合成的最新进展,总结了宏观条件下CQDs合成的自上而下法(弧光放电、激光烧蚀、电化学等)与自下而上法(化学氧化、热分解、微波加热等),比较了不同合成方法中碳源的利用率、反应条件、产物的尺寸分布、荧光性能及应用,讨论了各种合成方法的成功之处与存在的问题。文中详细介绍了基于微反应器原理的反胶束法和模板法在CQDs尺寸可控合成领域的应用。微流控芯片技术在纳米材料合成中显现安全、高效、可控等优于宏观反应体系的优势,结合目前微流控芯片合成CQDs的研究进展,可以预期微流控芯片在不久的将来将会在CQDs的合成中得到更成功的应用。     

量子点荧光探针在定量分析中的应用

量子点是半径小于或接近于激子玻尔半径的一类半导体纳米粒子,作为一种新型的荧光标记物,其独特和可调谐的光学特性（宽的激发光谱、窄的发射光谱、可精确调谐的发射波长、可忽略的光漂白等）使其在生物和医学方面显示出巨大的应用潜力。近年来量子点在定量分析方面的应用也取得了很大进展,为分析化学的含量测定提供了一种新的方法和技术,显示出极大的优越性。本文就量子点在金属离子和药物等的含量测定方面国内外的研究进展进行了综述。     

量子点在生物体系中的光学应用

量子点（QDs）与传统染料分子相比,具有量子产率高、光学漂白低、稳定性强、尺寸可调等独特的光学特性.通过与荧光、电化学发光、荧光共振能量转移、循环伏安、差分脉冲伏安以及方波伏安等光电化学技术的联用,使得量子点在DNA、蛋白质、酶等生物分子,细胞以及活体成像中的应用越来越广.本综述简单介绍了量子点的特性及制备方法,重点讨论了其在生物体系中光学检测DNA、蛋白质及酶等生物分子,细胞分析以及活体成像中的应用,并展望了其在未来生命分析中的研究趋势与前景.     

量子点在生物化学分析中的应用

量子点（quantumdots,QDs）由于其优异的光学和电学特性,作为新型的荧光试剂探针对生物大分子进行标记,成为近年来迅速发展的纳米材料在生化分析领域的重要应用之一。文章简述了量子点的基本特性,对制备和修饰量子点的各种方法进行比较总结,重点阐述量子点在生物化学分析中的新进展,尤其是对生物大分子的识别和标记作了详细的总结,并提出研究中存在的一些待解决的问题以及今后量子点的研究方向。     

量子点在生物检测中的应用

过去十几年里,量子点从材料科学到生命科学、从基础研究到实际应用都开展了广泛的研究。 量子点在生物成像、光治疗、药物/基因转运、太阳能电池等领域均具有广泛的应用。 通过调节量子点的表面性质,实现量子点与细胞相互作用的可控性是一个关键的问题。 伴随着量子点潜在毒性问题的产生,纳米毒性成为纳米材料安全性评估的重要指标,并且受到科学家们的高度关注。 本文综述了量子点的特性、细胞生物学应用及在生物医药领域相关的细胞毒性研究,并展望了量子点的未来发展趋势。     

量子点在分析检测中的应用进展

量子点是一类粒径在纳米尺度的荧光材料,因其独特而优良的光学性质已在化学、生物和医学的研究及应用方面取得了很大进展。本文综述了近年来量子点在重金属离子和有机分子的定量分析、药物分析以及生命分析等领域的应用进展。     

电穿孔法在量子点标记细胞中的应用

量子点是一种新兴的荧光标记物,它具有发射峰窄而对称且重叠小、发射波长可调、无光褪色现象以及生物相容性好等优点。可进行生物活体及细胞的标记和检测,用量子点标记细胞的方法目前已有较多报道,其中以利用细胞内吞作用的居多,但这些方法需要在量子点上连接具有穿膜功能的生物试剂,而这又可能导致量子点的聚集以及荧光强度的下降乃至消失,     

Quantum Control of Gas‐Phase and Liquid‐Phase Femtochemistry

Active control of chemical reactions on a microscopic (molecular) level, that is, the selective breaking or making of chemical bonds, is an old dream. However, conventional control agents used in chemical synthesis are macroscopic variables such as temperature, pressure or concentration, which gives no direct access to the quantum‐mechanical reaction pathway. In quantum control, by contrast, molecular dynamics are guided with specifically designed light fields. Thus it is possible to efficiently and selectively reach user‐defined reaction channels. In the last years, experimental techniques were developed by which many breakthroughs in this field were achieved. Femtosecond laser pulses are manipulated in so‐called pulse shapers to generate electric field profiles which are specifically adapted to a given quantum system and control objective. The search for optimal fields is guided by an automated learning loop, which employs direct feedback from experimental output. Thereby quantum control over gas‐phase as well as liquid‐phase femtochemical processes has become possible. In this review, we first discuss the theoretical and experimental background for many of the recent experiments treated in the literature. Examples from our own research are then used to illustrate several fundamental and practical aspects in gas‐phase as well as liquid‐phase quantum control. Some additional technological applications and developments are also described, such as the automated optimization of the output from commercial femtosecond laser systems, or the control over the polarization state of light on an ultrashort timescale. The increasing number of successful implementations of adaptive learning techniques points at the great versatility of computer‐guided optimization methods. The general approach to active control of light–matter interaction has also applications in many other areas of modern physics and related disciplines.     

共振论的应用及量子化学探讨

共振论自20世纪30年代鲍林（Pauling L）提出以来,其在有机化学中有着较为广泛的应用。本文简述了共振论的产生及有关的基础知识,其中用共振论观点解释了一些用经典结构理论所不能说明的有机化合物的性质,并且用Gaussian98程序对其进行了量子化学探讨。     

Integration of Graph Theory and Quantum Chemistry for Structure-Activity Relationships

Abstract

The objective of this article is to outline both graph-theoretically based and quantum chemically based structural indices of potential use in quantitative structure activity correlations. We consider graph-theoretical indices such as the connectivity index, topological index, Wiener index and molecular ID indices. Several structural and geometry-dependent indices can be derived from semiempirical and ab initio quantum calculations based on the charge densities, overlap matrices, frontier orbitals, molecular hardness, free valence, density matrices, quantum spectral difference indices, quantum spectral indices and bond matrices. Finally, the use of electrostatic potentials and charge densities for the prediction of reactive sites will be discussed.     

Some Mathematical and Algorithmic Challenges in the Control of Quantum Dynamics Phenomena

The theory and practice of control over quantum mechanical phenomena is receiving increasing attention, underscored by striking experimental successes. Nevertheless, many questions of fundamental and practical relevance to the field remain unresolved. With the aim of stimulating further development, this paper formulates a number of theoretical questions, divided into three categories. First, questions related to control law design are discussed, with an emphasis on controllability and optimal control theory. This leads to the second category of open problems relevant to closed loop laboratory implementation of quantum control, including learning and feedback methods. The sensitive dependence of control on basic quantum mechanical interactions motivates the third section, which treats coherent dynamical techniques for identifying the system Hamiltonian. An open issue overarching all of these directions is the need to discover general rules for the control of quantum systems. Although the list of issues raised in this paper is extensive, it should be viewed not as a complete menu for exploration, but rather as a springboard to new challenges as the field evolves.     

Quantum Chemistry Calculation of Quercetin-silver Complex

1 INTRODUCTION Quercetin(3,5,7,3?,4?-pentahydroxyflavone,see Fig. 1) is a kind of flavonol with many pharma-colo- gical actions, such as anti-flammatory, antiviral and antioxidation[1], but its antioxidation is weak. In re- cent years, it has been reported that quercetin can form metallic complexes by combining with some metal ions like copper ion, zinc ion, nickel and rare earth metals, and its antioxidative activity will be stronger than quercetin due to the existence of co- operative ef…     

分子磁性的量子化学研究进展

本文概述了研究分子磁性的量子化学方法和研究进展。首先介绍分子磁性研究中的量子化学原理和所使用计算方法,总结了有代表性的自由基、自由基-金属配合物、桥联多核过渡金属配合物等分子磁性的研究情况,并对今后研究分子磁性的量子化学方法作了展望。     

核酸四碱基体的量子化学计算

应用量子化学半经验ＣＮＤＯＭＯ方法，对核酸碱基间可能形成的四碱基体进行计算．结果显示，除了实验中已确认存在的两种四碱基体Ｇ４和Ｇ·Ｃ·Ｇ·Ｃ外，还有６种以Ｗａｔｓｏｎ－Ｃｒｉｃｋ碱基对形成的四碱基体也能稳定存在．通过对Ｇ４碱基体分子间、离子－分子间相互作用的考查，进一步证实了氢键、四碱基体间的堆积作用、金属离子与四碱基体的相互作用等，对于四螺旋核酸结构的形成是重要的．     

Preparation,Marriage Chemistry and Applications of Graphene Quantum Dots–Nanocellulose Composite: A Brief Review

Graphene quantum dots (GQDs) are zero-dimensional carbon-based materials, while nanocellulose is a nanomaterial that can be derived from naturally occurring cellulose polymers or renewable biomass resources. The unique geometrical, biocompatible and biodegradable properties of both these remarkable nanomaterials have caught the attention of the scientific community in terms of fundamental research aimed at advancing technology. This study reviews the preparation, marriage chemistry and applications of GQDs–nanocellulose composites. The preparation of these composites can be achieved via rapid and simple solution mixing containing known concentration of nanomaterial with a pre-defined composition ratio in a neutral pH medium. They can also be incorporated into other matrices or drop-casted onto substrates, depending on the intended application. Additionally, combining GQDs and nanocellulose has proven to impart new hybrid nanomaterials with excellent performance as well as surface functionality and, therefore, a plethora of applications. Potential applications for GQDs–nanocellulose composites include sensing or, for analytical purposes, injectable 3D printing materials, supercapacitors and light-emitting diodes. This review unlocks windows of research opportunities for GQDs–nanocellulose composites and pave the way for the synthesis and application of more innovative hybrid nanomaterials.     

分子间相互作用的量子化学研究方法

分子间相互作用是一类十分重要的作用, 这类作用的实验和理论研究越来越受到化学家、生物学家、材料科学家等的重视。本文综述了这种相互作用的量子化学研究现状和特点, 主要集中于常见的3 种量子化学方法。并对该领域的研究前景作了展望。     

量子化学的研究现状、发展趋势与展望*

"本文通过对最近三届量子化学Sanibel国际研讨会和全国量子化学第5届学术讨论会会议内容的对比,评述了当前国际、国内约量子化学研究现状与发展趋势,并粗浅地探讨了我国量子化学的发展战略。