Automated Design of Chemical Reactions (ADCR) Program

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, Professor Wei Li and Associated 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 a copy of the ADCR program, please send your application email to wangguoqiang710@nju.edu.cn. (USER LICENSE)
  

  References

  Publications using ADCR program should cite the following references:

  • 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

  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://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 and Chemical Engineering, Nanjing University, Nanjing, 210023, P. R. China.
  • Email: wangguoqiang710@nju.edu.cn
  • URL: https://itcc.nju.edu.cn/shuhua/index_ADCR.html