We are excited to share our latest research, titled Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects, which has just been published in Journal of Chemical Theory and Computation! 🎉 You can read more about the paper here.
A special shoutout to Dr. Zehua Chen for leading this effort with exceptional dedication and expertise! 🚀 We also extend our gratitude to our collaborators, Dr. Jingjing Zheng from Gaussian and Prof. Donald Truhlar, for their invaluable suggestions and contributions to improving this work.
This work marks a major advancement in efficiently incorporating quantum nuclear delocalization effects into reaction rate calculations. The innovative use of CNEO energy surfaces played a pivotal role in achieving these results.
Looking ahead, this study lays the foundation for numerous exciting applications that we are actively exploring. Stay tuned for more updates as we continue pushing the boundaries of computational chemistry through our CNEO framework! 😇