We are happy to share that our recent work on understanding the role of iridium oxide catalysts in oxygen evolution using embedded cluster multireference calculations has been featured on the front cover of The Journal of Physical Chemistry C!
Author Archives: Erin Onarecker-Nee
ACS Central Science Publication Featured by PME
Graduate students, Daniel King and Jacob Wardzala, and Laura Gagliardi were recently published in ACS Central Science and featured on the Pritzker School of Molecular Engineering website. We would like to note that this is Jacob Wardzala’s first publication with the Gagliardi Group. Congratulations, Jacob! In their publication, Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations, the group discusses automated multiconfigurational pair-density functional theory (MC-PDFT) calculations, a method they applied to 908 automatically generated organic reactions and found that the automated multiconfigurational approach provided more accurate and/or efficient descriptions than those of DFT and CCSD(T).
Abhishek Mitra Wins IBM-Zerner Graduate Student Award
Abhishek Mitra receives the IBM-Zerner Graduate Student Award from Professor Richard G. Hennig at the 63rd Sanibel Symposium for his poster presentation, Towards Practical Quantum Chemistry on Quantum Computers using Localized Active Spaces. Congratulations, Abhishek!