Computer simulation studies of molecular systems and their reactions

被引：0

作者：

Janezic, D. ^{[1
]}

Penca, M. ^{[1
]}

Poljanec, K. ^{[1
]}

Hodoscek, M. ^{[1
]}

机构：

[1] Natl Inst Chem, SI-1000 Ljubljana, Slovenia

来源：

ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B | 2005年 / 4A-4B卷

关键词：

molecular dynamics simulation; normal mode analysis; symplectic integration methods; Hamiltonian systems; Lie algebra; vibrational modes; large systems; multi component reactions; isocyanides; quantum chemistry;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The survey of our past and present work on computer simulation studies of molecular systems and their reactions will be presented. In particular, new integration algorithms for molecular dynamics simulations and quantum chemical calculations for determination of the energy levels of the main intermediate products of the isocianide multicomponent reactions will be described.

引用

页码：1589 / 1592

页数：4

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