Theoretical and Computational Chemistry at Pitt

The University of Pittsburgh has one of the largest groups of researchers engaged in Theoretical & Computational Chemistry research of any U. S. academic institution, with 11 groups in Chemistry and Chemical Engineering alone. There are strong interactions among the various groups. The theory "supergroup" hosts as visitors and seminar speakers top theoretical/computational chemists from around the world. Our computational researchers benefit from the excellent computational resources and assistance from the consultants in the University's Center for Research Computing. Prospective graduate students can apply to several different programs.


  • Aug, 2018: Prof. Geoff Hutchison is hosting the 2018 Avogadro User Group meeting on August 25.
  • Nov, 2017: Prof. Weitao Yang is the 7th Henry Frank lecturer, with lectures on November 2 and 3.
  • Feb, 2017: Prof. Daniel Lambrecht named 2017 Cottrell Scholar.
  • Dec, 2016: Prof. Peng Liu receives National Science Foundation CAREER Award based upon his proposal, titled "Computational Studies of Transition-Metal-Catalyzed Reactions in Organic Synthesis."
  • Dec, 2016: Prof. Ken Jordan and graduate student Tuguldur Odbadrakh obtained snapshots of the process by which a proton is relayed from one water molecule to the next as part of an international team of scientists.
  • Oct, 2016: Prof. Joan-Emma Shea is the 6th Henry Frank lecturer, with lectures on October 27 and 28.
  • Jun, 2016: The 48th Midwest Theoretical Chemistry Conference is hosted by the University of Pittsburgh during June 9-11.
  • May, 2016: Prof. Noa Marom gives a presentation as Invited Speaker at the Pitt-PPG Materials Symposium hosted at the Pitt Chevron Science Center on May 6.
  • Apr, 2016: The 2016 Pittsburgh Quantum Institute (PQI) symposium takes place during April 20-22.
  • Oct, 2015: Prof. Daniel Lambrecht receives $110k Grant from ACS PRF.
  • Mar, 2015: Prof Joost VandeVondele delivers the 5th Henry Frank lecture on March 9 and runs a full day CP2K workshop on March 10.