精选内容拓宽模式培养能力--精细化工实验教学改革的实践

从培养学生实际动手能力和创造能力人手,通过改革实验教学内容,改革实验教学方法,加强实践环节的教学,培养复合型和应用型人才.     

“强化、落实实验实践手段,培养学生动手能力和解决实际问题能力”的研究──高一化学科实验报告

针对我国中学教育中实验实践活动被大大削弱,中学生在动手能力和解决实际问题的能力方面与发达国家存在着较大的差距的现状,确定本课题,以利“培养学生分析和解决一些简单的化学实际问题的能力”、“培养学生的创新精神”和“激发学生的学习兴趣”,从而缩小与发达国家中学生的差距,适应未来社会对人才的需要。     

提高化学硕士研究生科研能力培养体系的研究

基于研究生现有知识和能力不足的情况,为了提高学术型化学硕士研究生的实际能力,提出了以学生科研理念培养为中心的理论教学模式,构建“协同1+3”培养模式。尤其是注重课题组的人文教育理念对学生实践能力发展的影响。     

计算机与化学 Gaussian软件在环境化学教学中的应用

结合环境化学的学科特点和学生的实际情况,探讨Gaussian软件（包括Gaussian03和GaussView）在环境化学教学中的应用。实践表明,引入计算化学软件使抽象的化学理论变得形象、简单,能够大大增强理论知识的生动性和实际应用能力,有利于培养学生的形象思维能力和提高教学效果。     

从计算题的多种解法中培养学生的能力

培养学生分析和解决简单的化学实际问题的能力是中学化学教学的目的之一。这种能力的培养是要通过整个化学教学过程来完成的。     

以过程管理和质量监控保证本科毕业设计论文质量和水平——以西安理工大学应用化学专业为例

本科毕业设计是培养学生创新性思维、综合素质和工程实践能力的重要一环。本文根据实际工作中存在的问题,通过对毕业设计中的各个环节,从毕业设计选题、学生科研能力培养环节、毕业设计经费控制等进行合理的过程管理和质量监控,以期达到提高毕业设计教学质量和水平的目的。     

初中化学“金属专题复习”的项目式教学——暖宝宝中的金属

结合学生的生活实际,金属复习课从学生熟悉的暖宝宝入手,采用项目式教学法。项目式教学法使学生作为项目的执行者,调动学生学习的积极性和主动性,培养学生的动手能力、思维能力、知识综合运用的能力,最终促成学生对金属知识深入而全面的掌握。     

教材中隐含课程资源的适度开发和利用

化学必修和选修教材中设置有丰富的隐含课程资源,教学过程中可结合学生实际适度开发和利用,以满足学有余力学生的需求,充分发展学生智力,培养学生能力。同时也是教师对新课程的发展和完善,使课程改革与教学实际有机结合,从而促进教师的专业发展。     

大学化学教学中培养学生能力的实践与效果

在大学化学课程教学中,通过撰写小论文和科技创新活动,让学生通过“构思、设计、实施、运作”完成一个课题,培养学生实际工作的能力。     

MestReNova软件在有机化合物波谱解析教学中的应用*

以6-甲氧基-7-羟基香豆素的核磁共振氢谱为例,介绍了MestReNova软件在有机化合物波谱解析教学中的具体应用。通过学生对该核磁软件的熟悉和应用,更深理解核磁光谱中所涉及的参数,如化学位移、偶合常数的由来、积分比例与质子数目的关系等,进而提高学生的学习兴趣和学习积极性,在独立处理图谱基础上解析图谱,更好地将理论知识应用到解析实例中,理论知识和实际应用有机融合,有利于培养学生探索能力、解决实际问题的能力,为将来进入科研领域培养思维能力和独立思考能力。     

HEPT类化合物的QSAR研究

为定量结构／活性相关性研究提取了量子化学参数,拓扑指数Am,分子连接性指数^mxt及疏水性常数,同时应用正交变换和最佳变量子集算法（Leaps-and-Bonds)进行了变量压缩和选择,进而实施了多元回归分析,并由此结果进行了HEPT类化合物（1－[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives)的结构／活性关系的理论解释,进行了人工神经网络法对于该类化合物的活性预测,其结构明显好于多元回归法。     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shifts of the ring protons on the pH of the medium for a number of 4-hydroxyquinoline derivatives was studied by means of PMR spectroscopy. The dipolar and uncharged hydroxy forms exist in equilibrium in aqueous solutions. The effect of intramolecular hydrogen bonding on the character of the dependence of the chemical shift on the pH of the medium in the case of 3-piperidinomethyl-4-hydroxyisoquinoline was investigated. The possibility of the separate protonation of the ring nitrogen and the side-chain nitrogen in 3-piperidinomethyl-4-hydroxyisoquinoline was established. The distribution of the -electron density in 4-hydroxyisoquinoline is in good agreement with its chemical behavior.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1546–1549, November, 1971     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shift of the ring protons on the pH of the medium for a number of 3-hydroxyquinoline derivatives was studied by PMR spectroscopy. The regions of ionization of the molecules, which correspond to the ranges of acidic, neutral, and alkaline media, were found. In D₂O, 3-hydroxyquinoline is present only in the uncharged hydroxy form. The presence of intramolecular hydrogen bonding in 4-dimethylaminomethyl-3-hydroxyquinoline has a substantial effect on the character of the dependence of the chemical shift on the pH of the medium; the existence of separate protonation of the nitrogen atoms of the ring and the side chain of 4-dimethylaminomethyl-3-hydroxyquinoline was established. The distribution of the -electron density in the 3-hydroxyquinoline molecule is in good agreement with its chemical behavior during electrophilic substitution.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1540–1545, November, 1971.     

On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter

The theory underlying the Car-Parrinello extended-Lagrangian approach to ab initio molecular dynamics (CPMD) is reviewed and reexamined using "heavy" ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not a decoupling of electronic orbitals from the ions but only a decoupling of a subset of the orbital vibrational modes from the rest of the necessarily coupled system of orbitals and ions. Recent work [J. Chem. Phys. 116, 14 (2002)] has pointed out that, due to the orbital-ion coupling that remains once adiabatic decoupling has been achieved, a large value of the fictitious mass mu can lead to systematic errors in the computed forces in CPMD. These errors are further investigated in the present work with a focus on those parts of these errors that are not corrected simply by rescaling the masses of the ions. It is suggested that any comparison of the efficiencies of Born-Oppenheimer molecular dynamics (BOMD) and CPMD should be performed at a similar level of accuracy. If accuracy is judged according to the average magnitude of the systematic errors in the computed forces, the efficiency of BOMD compares more favorably to that of CPMD than previous comparisons have suggested.