交互式化学反应性探索
Interactive Chemical Reactivity Exploration
摘要：
尽管量子化学取得了显著的进展，但在数百个原子的复杂分子组装中阐明化学反应性仍然是一个重大挑战。由于势能面的高维性，寻找中间体和过渡态结构的黑盒搜索方法在这种情况下可能会失败。在这里，我们提出了交互式化学反应性探索的概念，以有效地引入化学家的直觉到搜索过程中。我们采用了触觉指针设备与力反馈，使操作员的直接操纵的结构在三个维度上，同时感知的量子力学响应结构修改后的力。我们详细阐述了如何进行这种互动式探索以及需要克服哪些技术困难。为此目的开发的所有反应性探索概念都已在Samson编程环境中实现。
英文摘要：
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.
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