The ab initio determination of the character and properties of electronic excited states (ES) is the cornerstone of modern theoretical photochemistry. Yet, traditional ES methods become readily imprac

DataCite Commons2026-03-12 更新120

Supporting Data: "Physics-Informed Descriptors Enable Machine Learning in Data-Sparse Chemical Systems"

量子化学计算

化学机器学习

This directory contains Gaussian 16 output files for capping agents and MDI-capped adducts. Geometry optimizations were performed at the B3LYP-D3/6-31G*, B3LYP-D3/CBSB7, and G4MP2 levels of theory. HF

Zenodo2026-03-10 更新40

Data of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"

化学反应路径识别

化学信息学

This is the data and assosiated in-house code for the paper: Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning Sander Roet, Christopher D. Daub, and Enrico Riccardi Jou

Zenodo2021-09-24 更新30

Data of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"

资源简介：

相关数据集