Automated Design of Chemical Reactions (ADCR) Program

Manyi Yang, Jingxiang Zou, Guoqiang Wang, Shuhua Li, Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method. J. Phys. Chem. A, 2017, 121, 1351.

Manyi Yang, Lijiang Yang, Guoqiang Wang, Yanzi Zhou, Daiqian Xie, Shuhua Li, Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in Solution. J. Chem. Theory Comput., 2018, 14, 5787.

Guoao Li, Zhenxing Li, Liuzhou Gao, Shengda Chen, Guoqiang Wang, Shuhua Li, Combined Molecular Dynamics and Coordinate Driving Method for Automatically Searching Complicated Reaction Pathways. Phys. Chem. Chem. Phys., 2023, 25, 23696.

Guoao Li, Haobo Ling, Chaoxu Su, Zhengxuan Liu, Guoqiang Wang, Manyi Yang, Shuhua Li, A Data-Efficient Reactive Machine Learning Potential to Accelerate Automated Exploration of Complex Reaction Networks. CCS Chem., 2026.

Guoqiang Wang, Liuzhou Gao, Hui Chen, Xueting Liu, Jia Cao, Shengda Chen, Xu Cheng, Shuhua Li, Chemoselective Borane-Catalyzed Hydroarylation of 1,3-Dienes with Phenols. Angew. Chem. Int. Ed., 2019, 58, 1694.

Guoqiang Wang, Xiaoshi Su, Liuzhou Gao, Xueting Liu, Guoao Li, Shuhua Li, Borane-Catalyzed Selective Dihydrosilylation of Terminal Alkynes: Reaction Development and Mechanistic Insight. Chem. Sci., 2021, 12, 10883.

Wentian Zou, Liuzhou Gao, Jia Cao, Zhenxing Li, Guoao Li, Guoqiang Wang, Shuhua Li, Mechanistic Insight into Hydroboration of Imines from Combined Computational and Experimental Studies. Chem. Eur. J., 2022, 28, e202104004.

Manyi Yang, Guoqiang Wang, Jingxiang Zou, Shuhua Li, Mechanistic Insight Into the AuCN Catalyzed Annulation Reaction of Salicylaldehyde and Aryl Acetylene: Cyanide Ion Promoted Umpolung Hydroacylation/Intramolecular Oxa-Michael Addition Mechanism. Front. Chem., 2019, 7, 557.

Table of Contents

1. Introduction

2. Documentation

3. References

4. Contacts

Introduction

Automated Design of Chemical Reaction (ADCR) program (No. 2017SR286149) is a software package for automatically exploring diverse reaction pathways with the Combined Molecular Dynamics and Coordinate Driving (MD/CD) method, which was developed by the research group of Professor Shuhua Li, Associated Professor Manyi Yang and Professor Guoqiang Wang in Nanjing University. Current ADCR program supports automatically exploring multistep reaction pathways for relatively large systems (over 100 atoms), transition-metal containing systems, radical containing systems, SET processes and reactions in condensed phase systems.:

Documentation

• To request the ADCR 3.1.0 program, please complete the license form (ADCR_User_License_Agreements.pdf,) and upload its copy (or photo) during the registeration of ADCR program via the following QR Code or the link "ADCR Registration"
• The user manual can be viewed and downloaded via this link: ADCR-v3.1.0-manual.pdf

References

Publications using ADCR program should cite the following references:

• Li, S.; Yang, M.; Zou, J.; Wang, G.; Ma, J.; Li, G.; Li, D.; He, L.; Zhang, Y. ADCR Program, Version 3.1.0, 2026. URL: https://itcc.nju.edu.cn/shuhua/index_ADCR.html
• Yang, M.; Zou, J.; Wang, G.; Li, S. J. Phys. Chem. A 2017, 1211351.
  https://doi.org/10.1021/acs.jpca.6b12195
• Yang, M.; Yang, L.; Wang, G.; Zhou, Y.; Xie, D.; Li, S. J. Chem. Theory Comput. 2018, 14, 5787. https://doi.org/10.1021/acs.jctc.8b00799
• Li, G.; Li, Z.; Gao, L.; Chen, S.; Wang, G.; Li, S. Phys. Chem. Chem. Phys. 2023, 25, 23696. https://doi.org/10.1039/D3CP02443A
• Li, G.A.; Ling, H.B.; Su, C.X.; Liu, Z.X.; Wang, G.Q.; Yang, M.Y.; Li, S.H., CCS Chem. 2026, doi: 10.31635/ccschem.026.202607339

Applications of the ADCR program could be found in the following references:

• Wang, G.; Gao, L.; Chen, H.; Liu, X.; Cao, J.; Chen, S.; Cheng, X.; Li, S. Angew. Chem. Int. Ed. 2019, 58, 1694. https://doi.org/10.1002/anie.201811729
• Wang, G.; Su, X.; Gao, L.; Liu, X.; Li, G.; Li, S. Chem. Sci. 2021, 12, 10883.
  https://doi.org/10.1039/D1SC02769G
• Zou, W.; Gao, L.; Cao, J.; Li, Z.; Li, G.; Wang, G.; Li, S. Chem. Eur. 2022, 28, e202104004. https://doi.org/10.1002/chem.202104004
• Yang, M.; Wang, G.; Zou, J.; Li, S. Front. Chem. 2019 7, 557.
  https://doi.org/10.3389/fchem.2019.00557

Contacts

ADCR Group:

• Institute of Theoretical and Computational Chemistry, School of Chemistry, Nanjing University, Nanjing, 210023, P. R. China.
• Email: adcr@nju.edu.cn
• URL: https://itcc.nju.edu.cn/shuhua/index_ADCR.html