Enantioselective Processes at Surfaces Studied by High-Dimensional Neural Network Potentials

高维神经网络势研究表面的对映选择性过程

基本信息

批准号：
76899711
负责人：
Professor Dr. Jörg Behler
金额：
--
依托单位：
Lehrstuhl für Theoretische Chemie II
依托单位国家：
德国
项目类别：
Independent Junior Research Groups
财政年份：
2008
资助国家：
德国
起止时间：
2007-12-31 至 2014-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/76899711?language=en
关键词：
Enantioselective Processes Surfaces Studied Dimensional

项目摘要

Studying molecule-surface interactions is crucial for the understanding of many important processes ranging from heterogeneous catalysis to life science. In particular the interaction of chiral organic molecules with solid surfaces is of high relevance in both fields. In recent years enantioselective processes at surfaces have emerged as a promising new tool in heterogeneous catalysis for the production of enantiopure pharmaceuticals. The underlying processes, however, are poorly understood at the atomic level thus hindering systematic progress. In particular, the theoretical investigation of these processes is hampered by the large systems, preventing a direct application of modern computational chemistry tools like density-functional theory (DFT). The aim of the current project is to develop, implement and test a new type of neural network potential for high-dimensional multicomponent systems, which is based on DFT and correlated methods, but is much faster to evaluate. This potential will be applied to a detailed study of the individual steps of enantioselective heterogeneous catalysis under realistic conditions. As it allows structural and dynamical studies of very large systems, the method is general and will be applicable to a wide range of complex chemical reactions.

研究分子表面相互作用对于理解从异质催化到生命科学的许多重要过程至关重要。特别是，手性有机分子与固体表面的相互作用在这两个田间均具有很高的相关性。近年来，表面上的对映选择过程已成为一种有希望的新工具，用于生产对映体药物的异质催化。然而，在原子水平上，基础过程对却较少了解，从而阻碍了系统的进步。特别是，对这些过程的理论研究受到大型系统的阻碍，从而阻止了现代计算化学工具（如密度功能理论（DFT））的直接应用。当前项目的目的是开发，实施和测试用于高维多组分系统的新型神经网络潜力，该系统基于DFT和相关方法，但评估速度要快得多。该潜力将应用于对对映选择性异质催化在现实条件下的各个步骤的详细研究。由于它允许对非常大的系统进行结构性和动力学研究，因此该方法是一般的，将适用于广泛的复杂化学反应。

项目成果

期刊论文数量（3）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

How van der Waals interactions determine the unique properties of water

DOI：
10.1073/pnas.1602375113
发表时间：
2016-07-26
期刊：
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
影响因子：
11.1
作者：
Morawietz, Tobias;Singraber, Andreas;Behler, Joerg
通讯作者：
Behler, Joerg