Chemical Theory, Models, and Computational Methods (CTMC)

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 fundamental chemical challenges, with emphasis on emerging areas of chemical research. Areas of interest include, but are not limited to, electronic structure, quantum reaction dynamics, theoretical/computational spectroscopy, statistical mechanics, molecular dynamics and simulation, bio-simulation, and development of AI-based approaches including machine learning. 

Proposals dealing with methods relevant to chemistry domains that have a strong history of application of theory and computation should involve innovations that substantially broaden their applicability. Collaborative proposals that combine forefront advances in both CTMC and other disciplinary research programs in MPS-Chemistry are encouraged.  

The CTMC program also encourages proposal submissions in the following topical areas: Chemistry-oriented proposals on quantum information science (QIS) ranging from fundamentals to quantum computing, sensing, and communication are encouraged. 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 Computational and Data Science and Engineering (CDS&E) proposals should be submitted to the CTMC Program directly. Grant Opportunities for Academic Liaison with Industry (GOALI) proposals, where such advances are connected directly to industrial considerations, are also encouraged. 

 The CTMC program encourages PIs to monitor current funding priorities identified by the Foundation and to highlight relevant synergies in their project summaries and project descriptions.  

Research topics that are not of interest to the CTMC program:   

• Projects 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 MPS-Chemistry or in other NSF Directorates.  

• Principal Investigators unsure of program fit for their projects should send a single email, copied to all potentially relevant programs, for feedback and to schedule further discussion if warranted. 

Proposals to the CTMC program are welcome at any time, starting September 1, 2026.  

All proposals submitted to this program (including individual and collaborative proposals, GOALIs) must be submitted to the CHE Disciplinary Research Programs solicitation (NSF 22-606), except for: 

• RUI proposals must be submitted to the Facilitating Research at Predominantly Undergraduate Institutions: (RUI and ROA-PUI) program. 

• Proposals submitted in response to another solicitation should follow the solicitation guidelines (e.g. CAREER). 

• Early-concept Grants for Exploratory Research (EAGER), Rapid Response Research (RAPID), or Research Advanced by Interdisciplinary Science and Engineering (RAISE) proposals must be discussed with a program officer before submission and then should only be submitted as instructed. 

MPS Chemistry occasionally supports forward-looking workshops to inform future research needs and directions relevant to chemical science. We are not generally able to support research symposia, including those at either special or recurring meetings and conferences. Workshop proposals must be discussed with a program officer before submission. 

For recent awards made by the program, search NSF award database with the Program Element Code 688100.

• What Has Been Funded (Recent Awards Made Through This Program, with Abstracts)
• Map of Recent Awards Made Through This Program