反应性(心理学)
化学反应
材料科学
化学物理
高压
从头算
热力学
分子动力学
计算化学
电子结构
反应动力学
化学
分子
物理
有机化学
医学
替代医学
病理
作者
Vincenzo Schettino,Roberto Bini,Matteo Ceppatelli,Mario Citroni
出处
期刊:Physica Scripta
[IOP Publishing]
日期:2008-10-01
卷期号:78 (5): 058104-058104
被引量:19
标识
DOI:10.1088/0031-8949/78/05/058104
摘要
The results of recent experiments and ab initio molecular dynamics simulations on chemical reactions (mainly polymerizations) at high pressure are discussed. The dependence of the reaction mechanisms on changes of the electronic structure induced by the pressure and on geometrical and structural constraints is analyzed. The relevance of these results for general models of the solid state reactivity is evidenced.
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