In the past month, the Yang group actively participated in both APS and ACS meetings.
At APS, graduate student Yiwen Wang presented on the development of CNEO-TDDFT and its application in excited state vibrational spectra calculations.
Also at APS, postdoc Dr. Zehua Chen presented on the integration of CNEO with transition state theory, which gives accurate descriptions of hydrogen atom transfer reactions.
At ACS, graduate student Yuzhe Zhang showcased the application of CNEO-MD in simulating vibrational spectra for challenging hydrogen bonded systems.
Additionally, our former group member Xi Xu, now a professor at Beijing Normal University, discussed the use of CNEO in simulating electronic absorption spectra at ACS.
Yang presented on the development of the CNEO framework and its diverse applications, including molecular vibrations and hydrogen-related chemical reactions, at the “Hydrogen Bonding Interactions and Dynamics symposium” at APS. We are grateful to the symposium organizers, Prof. Carlos Baiz of UT-Austin and Prof. Joseph Fournier of WUSTL, for the kind invitation.
Furthermore, Yang, along with Prof. Kurt Brorsen of the University of Missouri and Prof. Sharon Hammes-Schiffer of Princeton University, co-organized an ACS symposium titled “Recent Progress in Theoretical Methods for Coupled Quantum Systems“. It has been a great pleasure to reconnect with old friends and make new friends through these opportunities.