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Chemical Theory, Models, and Computational Methods (CTMC)

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Important information for proposers

All proposals must be submitted in accordance with the requirements specified in this funding opportunity and in the NSF Proposal & Award Policies & Procedures Guide (PAPPG) that is in effect for the relevant due date to which the proposal is being submitted. It is the responsibility of the proposer to ensure that the proposal meets these requirements. Submitting a proposal prior to a specified deadline does not negate this requirement.


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


  • RUI proposals must be submitted to the RUI Solicitation during the regular proposal submission window for this program.
  • Proposals submitted in response to another solicitation (CAREER) should follow the solicitation guidelines (e.g. CAREER)
  • Conference, workshop, EAGER, RAPID or RAISE proposals must be discussed with a Program Officer before submission, and then should only be submitted as instructed.

The Chemical Theory, Models, and Computational Methods (CTMC) 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 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.

Through the Critical Aspects of Sustainability (CAS) program, the Division of Chemistry looks to support basic research aimed at improving the sustainability of resources for future generations while maintaining or improving current products within a global society. Examples of sustainable chemistry appropriate for the Chemical Theory Models and Computational methods (CTMC) Program include, but are not limited to: the development of methods to address sustainability-relevant topics such as the design of more benign alternative processes, and developing chemistry with reduced energy requirements and with a more limited greenhouse gas footprint.

PIs are encouraged to monitor current funding priorities identified by the Foundation and the Executive and Legislative branches, and to highlight relevant synergies in their Project Summaries and Project Descriptions.

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.

For recent awards made by the program, search NSF award database with the Program Element Code 6881.

Program contacts

Administrative Program Support: Nancy Carey, ncarey@nsf.gov or (703)292-5109.


Richard Dawes
rdawes@nsf.gov (703) 292-7486 MPS/CHE
Michel Dupuis
mdupuis@nsf.gov (703) 292-2919 MPS/CHE
Ryan Jorn
rjorn@nsf.gov (703) 292-8840 MPS/CHE

Awards made through this program

Browse projects funded by this program
Map of recent awards made through this program