Rapid enthalpy prediction of transition states using molecular graph convolutional network-Reference-Cited by-同舟云学术

Rapid enthalpy prediction of transition states using molecular graph convolutional network

Published:2021-04-09 Issue: Volume: Page:
ISSN:0001-1541
Container-title:AIChE Journal
language:en
Short-container-title:AIChE J

Author:

Gong Siyuan¹,Wang Yutong¹,Tian Yajie¹²,Wang Li¹³^ORCID,Liu Guozhu¹³^ORCID

Affiliation:

1. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology Tianjin University Tianjin China

2. Henan Engineering Research Center of Resource and Energy Recovery from Waste, College of Chemistry and Chemical Engineering Henan University Kaifeng China

3. Collaborative Innovation Center of Chemical Science and Engineering (Tianjin) Tianjin University Tianjin China

Funder

Natural Science Foundation of Tianjin City

National Natural Science Foundation of China

Publisher

Wiley

Subject

General Chemical Engineering,Environmental Engineering,Biotechnology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/aic.17269

Reference37 articles.

1. Automated Transition State Theory Calculations for High-Throughput Kinetics