Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces
Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces
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DOI：
10.1021/jp102361z
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发表时间：
2010-06
影响因子：
3.7
通讯作者：
V. M. Sánchez;Julie A. Cojulun;D. Scherlis
中科院分区：
文献类型：
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作者：
V. M. Sánchez;Julie A. Cojulun;D. Scherlis
在密度泛函理论和Car−Parrinello分子动力学模拟的框架下应用伞式采样方法来获得解离的自由能分布.
The umbrella sampling methodology is applied in the framework of density functional theory and Car−Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociation ...