DENSITY FUNCTIONAL THEORY FOR LARGE MOLECULES

密度泛函理论的最新发展技术和概念 物质的电子结构将被应用于各种问题 在中等复杂性的分子的结构和反应性上。这个 使用的概念将包括最近验证的 电负性、硬度和反应性指数。计算方法 就业将是例行公事。处理的问题将包括，就目前而言 可能，分子构象和分子振动，优先 不同位置的反应性，电子转移过程的速率， 化学吸附和催化。将尝试开发一种简单的 化学结合的相干密度泛函理论与a密度 动力学化学反应的泛函理论。结果将是 与生物学有关，因为对分子的理解增加了 对于提高分子水平对生物学的理解是必不可少的 流程。

Recently developed techniques and concepts of the density functional theory of the electronic structure of matter will be applied to various problems in the structure and reactivity of molecules of moderate complexity. The concepts used will include the recently validated concepts of electronegativity, hardness, and reactivity index. Computational methods employed will be routine. Problems treated will include, in so far as is possible, molecular conformation and molecular vibration, preferential reactivity of different sites, rates of electron transferes processes, chemisorption and catalysis. Attempts will be made to develop a simple coherent density functional theory of chemical binding and a density functional theory of dynamical chemical reaction. The results will be relevant for biology because increased understanding of molecules is essential for increased molecular-level understanding of biological processes.