November 2022: Mohammad Shakiba

Mohammad Shakiba, 1st year PhD student in Prof. Akimov's group

• Original paper:
  https://pubs.acs.org/doi/10.1021/acs.jctc.2c00297
  Cover art:
  https://pubs.acs.org/toc/jctcce/18/9

Nonadiabatic molecular dynamics can provide atomistic insights into photochemical and photophysical properties of solar energy and photocatalytic materials but modeling such processes for realistic nanoscale materials, comparable to experimental studies, is computationally expensive. In our recent publication, we implemented an optimized and parallelized code to study excited states dynamics in large nanoscale and periodic systems with thousands of atoms such as silicon quantum dots and 2D graphitic carbon nitride.

I have found all faculty members and staff very welcoming who kindly helped me to solve many of my problems as a first-year graduate student. Also, I’m happy to have the opportunity to work with UB’s supercomputers for our computational studies.

I enjoy watching European football games and news, playing football with my friends and relatives, and checking social media such as Instagram, Telegram, and Twitter.