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单词 Computational chemistry
释义

Computational chemistry

中文百科

计算化学

计算化学是理论化学的一个分支,主要目的是利用有效的数学近似以及电脑进程计算分子的性质,例如总能量、偶极矩、四极矩、振动频率、反应活性等,并用以解释一些具体的化学问题。计算化学这个名词有时也用来表示计算机科学与化学的交叉学科。

英语百科

Computational chemistry 计算化学

Diagram illustrating various ab initio electronic structure methods in terms of energy. Spacings are not to scale.
Diagramme illustrant diverses méthodes ab initio en termes d'énergies.

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the fact that — apart from relatively recent results concerning the hydrogen molecular ion (see references therein for more details) — the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.

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更新时间:2025/6/19 6:36:46