Structure-Based Relative Energy Prediction Model: A Case Study of Pd(II)-Catalyzed Ethylene Polymerization and the Electronic Effect of Ancillary Ligands-Reference-Cited by-同舟云学术

Structure-Based Relative Energy Prediction Model: A Case Study of Pd(II)-Catalyzed Ethylene Polymerization and the Electronic Effect of Ancillary Ligands

Published:2021-10-25 Issue:43 Volume:125 Page:12047-12053
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Lu Han¹,Kang Xiaohui²^ORCID,Luo Yi¹³^ORCID

Affiliation:

1. State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China

2. College of Pharmacy, Dalian Medical University, Dalian 116044, China

3. PetroChina Petrochemical Research Institute, Beijing 102206, China

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.1c05143

Reference41 articles.

1. Integrating Electrochemical and Statistical Analysis Tools for Molecular Design and Mechanistic Understanding

2. Machine learning the ropes: principles, applications and directions in synthetic chemistry

3. Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies

4. Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

5. Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

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