Color chemistry - a priori computational approach - II

N. Sekar

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Color chemistry - a priori computational approach - II

机译：彩色化学-先验计算方法-II

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The so-called a binitio calculations emerged with a definite goal soon after the Second World War, and the chemical conclusions are obtained widi useful numbers derived computationally from the general principles of quantum mechanics. Color chemists are usually keen in understanding the theoretical description of the interaction of organic molecules with time-dependent electromagnetic radiation. In fact even today, we are still lacking a definitive and systematic mediodology which can bridge the different spatial and time scales that are relevant for the description of light-induced processes in nanostructures, biomolecules and extended systems with predictive power.

机译：在第二次世界大战后不久，以确定的目标出现了所谓的二值计算，并从量子力学的一般原理通过计算得出有用的数字，得出了化学结论。彩色化学家通常热衷于理解有机分子与时间相关的电磁辐射相互作用的理论描述。实际上，即使在今天，我们仍然缺乏确定性和系统性的方法论，这些方法学可以桥接与描述具有预测能力的纳米结构，生物分子和扩展系统中的光诱导过程有关的不同时空尺度。

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《Colourage》 |2012年第4期|p.5658|共2页
作者
N. Sekar;
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Dyestuff Technology Department of Institute of Chemical Technology;

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Color chemistry - a priori computational approach - II

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