The ACS Award in Theoretical Chemistry

Purpose: To recognize innovative research in theoretical chemistry that either advances theoretical methodology or contributes to new discoveries about chemical systems.

Nature: At the fall ACS meeting that immediately follows the announcement of the award the recipient will present their research in one of the PHYS symposia, be honored at the annual PHYS reception, and receive a $5k honorarium.

Eligibility: A nominee must have accomplished innovative research in the field of theoretical chemistry. Emphasis in the selection process will be on work characterized by depth, originality, and scientific significance. At the time of the nomination, current serving members of the PHYS Division Executive Committee in any capacity, including subdivisions and councilors as well as individuals who are up for election to these positions, are ineligible for nomination for this award until after their term of service. Donors are not excluded from being nominated for the award.  To avoid conflicts of interest, the amounts that people donate will not be public knowledge and anyone with that knowledge will not serve on the awards selection committees.

Nomination Procedures: 

  1. A nomination letter of not more than 2 pages.
  2. At least two seconding letters with no page limit.
  3. The applicant’s CV.
  4. A list of the publications that the nominee is most proud. 
  5. A written assurance that, if selected, the nominee will attend the PHYS awards banquet and give their seminar at the ACS meeting in person.
  6. Please make a copy or download, then complete, the nomination form.

Application Deadline: All materials should be sent electronically to The deadline is November 1st each year. Please include the nominee’s name in the subject line of the e-mail.

Sponsors: Gustavo Scuseria, Jordan Schmidt, John C. Tully, Jack Simons, Peter G. Wolynes, Julie Biteen, Peter Pulay, David Sherrill, Laura Gagliardi, William H. Miller, Rodney Bartlett
– David Sherrill (, Laura Gagliardi (, JR Schmidt ( and Jack Simons ( are fundraising for this award.  If you would like to donate, please reach out to any of them or contact Laurie Good at

History: The award was established in 1991 as a National ACS Award, and sponsored by the IBM Corp. until 2008. The ACS sponsored this award in 2009. Dell Incorporated sponsored the award from 2010-2014. The ACS sponsored the award in 2015-2016. The ACS Division of Physical Chemistry begin sponsoring this award in 2017.  In 2022, $25,000 was raised to sponsor the award through the PHYS Division to accept nominations in 2024, 2025, and 2026.

Past Recipients:
2022 – Gustavo E. Scuseria
2021 – Sharon Hammes-Schiffer
2020 – Abraham Nitzan
2019 – Donald G. Truhlar
2018 – Emily Ann Carter
2017 – Peter Pulay
2016 – Roberto Car
2015 – Mark S. Gordon
2014 – Axel D. Becke
2013 – Frank H. Stillinger
2012 – Peter G. Wolynes
2011 – Nicholas C. Handy
2010 – Bjorn O. Roos
2009 – Robert G. Parr
2008 – William A. Goddard III
2007 – Rodney J. Bartlett
2006 – Hans C. Andersen
2005 – Eric J. Heller
2004 – John C. Tully
2003 – Henry F. Schaefer III
2002 – Klaus Ruedenberg
2001 – Michele Parrinello
2000 – Ernest R. Davidson
1999 – Benjamin Widom
1998 – John A. Pople
1997 – Rudolph A. Marcus
1996 – David Chandler
1995 – Bruce J. Berne
1994 – William H. Miller
1993 – Martin Karplus


Self-nominations will not be accepted.

Carryover: Nominations for this award will carry over for 3 years. You may also update the award, if desired, by resubmitting.