Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules
Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules
复制标题
DOI：
10.1021/acs.jpclett.9b02577
复制
发表时间：
2019-11-07
影响因子：
5.7
通讯作者：
Lopez, Steven A.
中科院分区：
文献类型：
--
作者：
Abreha, Biruk G.;Agarwal, Snigdha;Lopez, Steven A.
这封信宣布了电子材料数据库发现的虚拟激发态参考（VERDE材料DB），这是第一个包含可下载的激发态结构（S-0，S-1，T-1）和电子物理性质的数据库。VERDE材料数据库可通过www.verdedb.org进行搜索和开放访问，专注于光响应π共轭有机分子，应用于绿色化学、有机太阳能电池和有机氧化还原液流电池。它包括我们的积极和过去的虚拟筛选研究的结果;到目前为止，超过13 000密度泛函理论（DFT）计算已经进行了1500分子，以获得前线分子轨道和电子物理性质，包括激发能，偶极矩，和氧化还原电位。为了改善社区访问，我们通过与材料数据设施的集成提供了VERDE材料数据库。我们正在利用VERDE材料数据库来训练机器学习算法，以识别新材料以及分子基态和激发态之间的结构-性质关系。我们提出了一个案例研究，涉及光亲和标签，包括预测新的双吖丙啶为基础的光亲和标签预计具有较高的光稳定性。
This letter announces the Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE materials DB), the first database to include downloadable excited-state structures (S-0, S-1, T-1) and photophysical properties. VERDE materials DB is searchable, open-access via www.verdedb.org , and focused on light-responsive pi-conjugated organic molecules with applications in green chemistry, organic solar cells, and organic redox flow batteries. It includes results of our active and past virtual screening studies; to date, more than 13 000 density functional theory (DFT) calculations have been performed on 1 500 molecules to obtain frontier molecular orbitals and photophysical properties, including excitation energies, dipole moments, and redox potentials. To improve community access, we have made VERDE materials DB available via an integration with the Materials Data Facility. We are leveraging VERDE materials DB to train machine learning algorithms to identify new materials and structure-property relationships between molecular ground- and excited-states. We present a case-study involving photoaffinity labels, including predictions of new diazirine-based photoaffinity labels anticipated to have high photostabilities.