量子化学中的外推：对能量学和反应动力学的见解

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-09-02 DOI:10.1142/s0219633620300013

A. Varandas

引用次数: 5

摘要

由于物理和化学中的问题没有精确的解决方案，外推方法可能在定量量子化学中发挥关键作用。它有两个影响很大的话题。。。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Extrapolation in quantum chemistry: Insights on energetics and reaction dynamics

Since there is no exact solution for problems in physics and chemistry, extrapolation methods may assume a key role in quantitative quantum chemistry. Two topics where it bears considerable impact ...

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来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.