Symbolic calculation in chemistry: Selected examples

被引：256

作者：

Barnett, MP ^{[1
]}

Capitani, JF

von zur Gathen, J

Gerhard, J

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[2] Manhattan Coll, Coll Mt St Vincent, Joined Dept Chem & Biochem, Bronx, NY 10471 USA

[3] Univ Gesamthsch Paderborn, Dept Comp Sci Elect Engn & Math, D-4790 Paderborn, Germany

[4] Maplesoft, Waterloo, ON, Canada

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2004年 / 100卷 / 02期

关键词：

computer algebra; symbolic computation;

D O I：

10.1002/qua.20097

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A selective classified bibliography of symbolic computation in some areas of chemistry is provided together with some examples of computer algebra algorithms and techniques to facilitate future joint work of chemists and computer scientists. (C) 2004 Wiley Periodicals, Inc.

引用

页码：80 / 104

页数：25

共 335 条

[1] Influence of extrinsic factors on electron transfer in a mixed-valence Fe2+/Fe3+ complex:: Experimental results and theoretical considerations [J].