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Chemical Theory, Models and Computational Methods  (CTMC)

Name Email Phone Room
Susan  R. Atlas (703) 292-4336   
Robert  Cave (703) 292-2394   
Evelyn  Goldfield (703) 292-2173   


Proposals submitted to this program (including individual and collaborative proposals, GOALIs) must be submitted to the CHE Disciplinary Research Programs solicitation.


  • RUI proposals should be submitted to the RUI Solicitation during the proposal submission window.
  • proposals submitted in response to another solicitation (CAREER)
  • conference proposals (must discuss with a Program Officer before submission)
  • EAGER, RAPID or RAISE proposals (must discuss with a Program Officer before submission)


 The Chemical Theory, Models, and Computational Methods Program supports the discovery and development of theoretical and computational methods or models to address a range of chemical challenges, with emphasis on emerging areas of chemical research.  Proposals that focus on established theoretical or computational approaches should involve innovations that substantially broaden their applicability.  Areas of interest include, but are not limited to, electronic structure, quantum reaction dynamics, theoretical/computational spectroscopy, statistical mechanics, molecular dynamics and simulation, and modeling techniques for isolated molecular systems and systems in complex environments.  Areas of application span the full range of chemical systems from single molecules to mesoscopic aggregates.  Proposals that develop approaches to bridge multiple spatial or temporal scales are welcome.  Despite the diverse application areas, the goal of the program is to support the development of new theoretical and computational methodologies that are broadly applicable to a range of challenging chemical problems.  The CTMC Program is interested in fundamental areas of chemical research that are difficult or impossible to address using current synthetic, experimental, and/or computational methodologies.

We encourage proposals that address emerging areas in theoretical and computational chemistry, especially proposals that address NSF's Ten Big ideas, in particular, Understanding the Rules of Life, Harnessing the Data Revolution, Quantum Leap, and Growing Convergence Research at NSF.   Consult Chemistry's Dear Colleague Letter compilation for Division-specific guidance on how these areas match the Division's portfolio.   

We also encourage proposals that develop innovative computational and theoretical approaches to exploring the chemical basis of life; proposals that involve novel approaches based on machine learning or other data-enabled methods with broad applicability to significant chemical problems; proposals focused on theory and approaches to advancing molecular science where  novel quantum mechanical effects play an important role;  proposals on quantum information science (QIS) that either focus on applying QIS concepts to theoretical and computational chemistry or on developing quantum algorithms for chemical systems.

The CTMC Program encourages the integration of innovative software development with methodological and algorithmic development, especially computational approaches that allow efficient utilization of emerging computer architectures.  Such proposals may be submitted to the CTMC Program either directly or through the Computational and Data Science and Engineering (CDS&E) funding opportunity:

Note: Relevant proposals should have a title starting with “CDS&E:” to be distinguished from other CTMC proposals.

Proposals that utilize established theoretical and modeling approaches to solve problems in chemistry without significant theoretical or methodological development, or that focus on the development of biology or materials design may be more appropriate for other programs in either the Chemistry Division or in other NSF Divisions or Directorates.


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