结构序列的集成反应路径处理
Integrated Reaction Path Processing from Sampled Structure Sequences
摘要：
例如，从实时反应性探索或第一原理分子动力学模拟获得的采样结构序列包含关于化学反应性的有价值的信息。最终，这样的序列允许构建化学系统的动力学分析所需的反应网络。然而，为了这个目的，必须处理采样的信息以获得稳定的化学结构和相关的过渡态。从这样的反应路径中手动提取有价值的信息是直接的，但对于大型和复杂的反应网络是不可行的。对于实时量子化学，这意味着提取和弛豫过程的自动化，同时保持沉浸在虚拟化学环境中。在这里，我们描述了一个有效的路径处理方案的探索网络的飞行建设，通过近似探索的路径作为连续的基样条曲线。
英文摘要：
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the construction of reaction networks that are required for the kinetic analysis of chemical systems. For this purpose, however, the sampled information must be processed to obtain stable chemical structures and associated transition states. The manual extraction of valuable information from such reaction paths is straightforward but unfeasible for large and complex reaction networks. For real-time quantum chemistry, this implies automatization of the extraction and relaxation process while maintaining immersion in the virtual chemical environment. Here, we describe an efficient path processing scheme for the on-the-fly construction of an exploration network by approximating the explored paths as continuous basis-spline curves.
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