Interactive Chemical Reactivity Exploration
Interactive Chemical Reactivity Exploration
复制标题
DOI：
10.1002/cphc.201402342
复制
发表时间：
2014-10-20
期刊：
影响因子：
2.9
通讯作者：
Reiher, Markus
中科院分区：
文献类型：
--
作者：
Haag, Moritz P.;Vaucher, Alain C.;Reiher, Markus
尽管量子化学取得了显著的进展，但阐明数百个原子的复杂分子组装中的化学反应仍然是一个重大挑战。在这种情况下，寻找中间体和过渡态结构的黑盒搜索方法可能会失败，因为势能面的维度很高。在这里，我们提出了交互式化学反应探索的概念，以有效地将化学家的直觉引入搜索过程。我们使用力反馈的触觉指针装置，允许操作员直接操纵三维结构，同时感知结构修改时的量子力学响应作为力。我们详细阐述了这种互动探索应如何进行以及需要克服哪些技术困难的细节。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。
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.