计算(机)化学学科进展(2011-2013)

计算(机)化学已成为化学学科的重要组成部分,在理论计算、分子模拟、数据挖掘以及复杂体系分析中发挥了重要作用。本文总结了近年来化学信息学的研究进展,包括化学信息学方法、软件及数据库技术以及化学信息学在结构、性质、相互作用、反应机理,蛋白质及功能材料的性能研究,复杂体系化学数据分析中的应用。共引用参考文献78篇。     

化学知识与环境化学知识的关系

化学知识是环境化学知识的基础。化学概念和理论能够对大气环境中的化学反应、土壤环境中的化学反应、水体环境中的化学反应以及水体中存在的平衡等内容进行分析和解释。环境化学知识是运用化学知识研究物质的环境化学行为以及治理化学污染物质而形成的知识体系。对环境化学问题的深入研究能够促进化学的发展。     

光纤化学传感器进展

本文介绍光纤化学传感器的基本理论及其应用的最新进展，着色分析了荧光光纤化学传感器的应用。引用文献８０篇。     

分子轨道计算应用于核化学与同位素化学

随着量子化学计算技术的发展,用量子化学来定量地处理和解决科学问题的对象愈加广泛。本文简单地介绍了分子轨道(简称MO,下同)计算应用于核化学、放射化学和同位素化学,诸如对萃取剂性能的理论分析、放射核素衰变对分子稳定性的影响、同位素效应的计算和在核药物化学中的应用。     

新时代下化学教学论学科的新使命与新挑战——兼评《化学教学论》教材

在我国科技创新发展需求及新时代基础教育强师计划的背景下,探讨了化学教学论学科面临的新使命:为培养师范生的创新意识和创新能力提供强有力的支撑,为基础化学教育培养学生的创新意识和创新能力提供强有力的引领和指导。分析了达成新使命所面临的新挑战:增进对化学学科内容的理解,提升化学专业对话的能力;融通化学教育、教育心理学、科学哲学等领域,明晰化学教育的理论基础;深度反思与融通国内外化学教育研究成果,明晰化学教学论学科的学术性及独特优势;融通化学教育研究与化学课堂教学实践,弥合二者之间的隔阂;加强化学教育研究成果与化学教师教育课程的整合;进一步提升化学教学论学科的外部认同等。     

非平衡非线性化学

概述了非平衡非线性化学的主要研究内容和最新进展,着重介绍了各种非平衡非线性化学现象以及与之有关的非平衡态热力学理论和非线性化学动力理论;介绍一些典型的理论方法和实验手段以及涨落化学的概念;讨论了非平衡非线性化学研究的意义以及与其它科学尤其是生物学的联系。     

理论化学与下世纪“化学学科重组”前瞻

本文展望了理论化学的发展趋势并预言了下个世纪“化学学科的重组”。作者建议了现代化学的定义：化学是研究从原子,分子片,分子,超分子,生物大分子到分子的各种不同尺度和不同程度的聚集态的合成和反应,分离和分析,结构和形态,物理性能和生物活性及其规律和应用的科学． 根据这个定义,从化学的研究对象不同,在２１ 世纪化学分支学科可能发生重组,因此化学可以划分为如下八个层次：１） 原子层次的化学; ２） 分子片层次的化学; ３） 分子层次的化学; ４） 超分子层次的化学; ５）生物与分子层次的化学; ６） 宏观聚集态化学; ７） 介观聚集态化学和８） 复杂分子体系的化学     

《高分子化学》形象化教学体系的设计与实践

高分子化学教学是建立高分子概念的基础性工作。在面向工科专业开展高分子化学课程的教学过程中,通过逆向分析科学理论的形成规律,用形象的表述、恰当的比喻、生动的实例对课程中的抽象概念、重要现象、难点理论进行了不同层次的形象化解构和分析,初步形成了一套形象化教学设计的思路和具体方法。从此思路出发,以形象化的语言作为辅助手段,以适当的多媒体手段为载体,结合高分子化学理论特有的逻辑性,可有效提高课堂教学效果和教学质量。     

人工智能化学：变革研究范式,加速物质发现

化学科学领域的复杂性和海量数据为人工智能应用提供了契机。人工智能、机器学习、深度学习从海量数据中识别新的化合物,建立新的模型,提出新的理论,正在改变化学物质的发现、转化和功能研究范式,促进重大问题的解决。本文综述了近年来国际上人工智能在化学研究中的重要进展,分析了人工智能化学的主要发展态势。人工智能通过助力化学海量数据挖掘、实现化学实验室智能化和自动化、增强计算化学解决实际问题的能力,推动化学跨越式发展。     

化学哲学:化学学科理解维度解构与水平提升路径

经文献分析发现在化学学科理解相关研究中出现一个共性问题,即对化学学科理解的对象认知不一,具有不同程度的差异性。基于此,通过对化学学科理解对象的文献观点分析发现,文献所述化学学科理解对象皆差异性地指向化学知识、化学史及化学哲学三大范畴,但其指向化学哲学的过程是不自觉的、不系统的。因此通过分析化学哲学本体、化学教学的理论基础及其本质、化学教学与化学哲学的“供需”关系,探讨基于化学哲学视角系统梳理化学学科理解对象的可行性、合理性及必要性。最终认为化学哲学是一个系统且具学理性的化学学科理解维度解构路径,同时也是认知主体获得深度且系统的化学学科理解的水平提升路径。     

新工科背景下分析化学中质量保证和质量控制的教学改革探究*

通过对目前分析化学教学中存在问题的分析,探究了新工科背景下分析化学专业中关于质量保证和质量控制方面的教学改革,提出了增设“分析化学中的质量保证和质量控制”或者类似的课程的建议,指出分析化学的教学应该围绕整个分析过程展开,并将分析化学中的质量保证和质量控制知识融入分析全过程中,注重理论课程与实践课程相互结合的同时更加强调应用性,增强学生的实践能力和分析问题、解决问题的能力。此外,分析化学教学重在“分析”,要与分析实验室/检测机构保持紧密联系,应建立以市场为导向、以技术为核心的教学活动,从而实现为社会不断培养与时俱进的分析人才的教育目标。     

A decision theory approach to fitness for purpose in analytical measurement

The choice of an analytical procedure and the determination of an appropriate sampling strategy are here treated as a decision theory problem in which sampling and analytical costs are balanced against possible end-user losses due to measurement error. Measurement error is taken here to include both sampling and analytical variances, but systematic errors are not considered. The theory is developed in detail for the case exemplified by a simple accept or reject decision following an analytical measurement on a batch of material, and useful approximate formulae are given for this case. Two worked examples are given, one involving a batch production process and the other a land reclamation site.     

Chemometrics:Research on Basic Algorithms and Their Applications

Some aspects of the fundamental problems of chemometrics are reviewed based on the research work undertaken in this laboratory. The topics touched upon Include analytical information theory, experimental design and optimization, sampling, analytical detection theory, calibration, signal processing, chemical pattern recognition, quantitative structure-activity relationships, digital simulation, and teaching chemometrics as a chemical discipline.     

Generalized two-dimensional correlation spectroscopy-- Theory and applications in analytical field

Since the theory of generalized two-dimensional (2-D) correlation spectroscopy was proposed, it has been keenly concerned in scientific research and its analytical method has been widely applied in various analytical fields. The mathematical process to construct generalized 2-D correlation spectroscopy and the physical meaning of 2-D correlation spectral map are described, and three examples in the fields of chemical analysis and molecular biology are provided, such as the component analysis of organic solvent, the analysis of biological molecules in the solvent with different pH values and structural analysis of protein. The theory and analytical method of generalized 2-D correlation spectroscopy are also detailedly commented.     

Generalized two-dimensional correlation spectroscopy——Theory and applications in analytical field

After correlation analysis for general spectro- scopy, two-dimensional (2-D) correlation spectroscopy is obtained by extracting the information contained in the spectra in two dimensions, which is the function of two dependent spectral variables. 2-D correlation spectroscopy is initially regarded as an analytical data treatment method in the study of molecular interaction by using sinusoidal infrared sign[1]. In 1993, it was extended to generalized 2-D correlation spectroscopy, which used mo…     

Generalized two-dimensional correlation spectroscopy

Since the theory of generalized two-dimensional (2-D) correlation spectroscopy was proposed, it has been keenly concerned in scientific research and its analytical method has been widely applied in various analytical fields. The mathematical process to construct generalized 2-D correlation spectroscopy and the physical meaning of 2-D correlation spectral map are described, and three examples in the fields of chemical analysis and molecular biology are provided, such as the component analysis of organic solvent, the analysis of biological molecules in the solvent with different pH values and structural analysis of protein. The theory and analytical method of generalized 2-D correlation spectroscopy are also detailedly commented.     

Characterization of vibrational transition modes by use of normal forms

Summary In this paper we use the Birkhoff-Gustavson perturbation theory to analyze the vibrational modes of two linearly coupled Morse oscillators in the transition region from normal modes to local modes. Our study is based on: truncation of the Hamiltonian written in normal mode coordinates at the 4th order, transformation to normal form and analytical study; construction and use of the approximate integrals of motion of the exact Hamiltonian according to Birkhoff and Gustavson theory. By comparison with a previous analytical study, we demonstrate that perturbation theory, based either on local or normal modes can be used to accurately describe transition modes.     

建构主义教学理论在无机及分析化学教学中的探索与实践

在无机及分析化学的教学实践中，探讨了怎样结合无机及分析化学课程的特点运用建构主义教学理论。根据课程内容采取相应的教学模式，培养学生的自主学习能力，进一步提高教学质量，并促进创新人才的培养。     

Analytical evaluation of Fukui functions and real-space linear response function

Many useful concepts developed within density functional theory provide much insight for the understanding and prediction of chemical reactivity, one of the main aims in the field of conceptual density functional theory. While approximate evaluations of such concepts exist, the analytical and efficient evaluation is, however, challenging, because such concepts are usually expressed in terms of functional derivatives with respect to the electron density, or partial derivatives with respect to the number of electrons, complicating the connection to the computational variables of the Kohn-Sham one-electron orbitals. Only recently, the analytical expressions for the chemical potential, one of the key concepts, have been derived by Cohen, Mori-Sánchez, and Yang, based on the potential functional theory formalism. In the present work, we obtain the analytical expressions for the real-space linear response function using the coupled perturbed Kohn-Sham and generalized Kohn-Sham equations, and the Fukui functions using the previous analytical expressions for chemical potentials of Cohen, Mori-Sánchez, and Yang. The analytical expressions are exact within the given exchange-correlation functional. They are applicable to all commonly used approximate functionals, such as local density approximation (LDA), generalized gradient approximation (GGA), and hybrid functionals. The analytical expressions obtained here for Fukui function and linear response functions, along with that for the chemical potential by Cohen, Mori-Sánchez, and Yang, provide the rigorous and efficient evaluation of the key quantities in conceptual density functional theory within the computational framework of the Kohn-Sham and generalized Kohn-Sham approaches. Furthermore, the obtained analytical expressions for Fukui functions, in conjunction with the linearity condition of the ground state energy as a function of the fractional charges, also lead to new local conditions on the exact functionals, expressed in terms of the second-order functional derivatives. We implemented the expressions and demonstrate the efficacy with some atomic and molecular calculations, highlighting the importance of relaxation effects.