Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning
Author:
Affiliation:
1. School of Chemistry and Chemical Engineering, Materials Genome Initiative Center, and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai, China 200240
Funder
Ministry of Science and Technology of the People's Republic of China
National Natural Science Foundation of China
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00407
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