Chemical Theory, Models and Computational Methods

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, electronics 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, including proposals that involve novel approaches based on machine learning or other data-enabled methods with broad applicability to significant chemical problems.  We also encourage 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: https://www.nsf.gov/funding/pgm_summ.jsp?pims_id=504813.

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.