A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis
- 期刊名称The Journal of Physical Chemistry B
- 作者Woo, Tom K.; Margl, Peter M.; Blöchl, Peter E.; Ziegler, Tom
- 卷第101卷
- 期第40期
- 印刷ISSN1520-6106
- 电子ISSN1520-5207
- 文件大小223.97KB
- 发表时间1997-10
- DOI10.1021/jp9717296
- 页码7877-7880
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