Chemical Theory, Models and Computational Methods | Apply Online

Opportunity Summary:

The National Science Foundation (NSF) Chemical Theory, Models and Computational Methods program (PD 09 6881) is a research grant opportunity in the Mathematical and Physical Sciences directorate (CFDA 47.049) that funds the creation of new theoretical frameworks, computational models, and simulation methods aimed at solving hard chemical problems. The central focus is not simply applying existing computational chemistry tools to interesting systems, but pushing the underlying methodology forward in ways that open up new capabilities for the wider community. The program especially targets emerging and fast-moving areas of chemical research where current experimental, synthetic, or computational approaches are not sufficient, and where new theory or algorithms could unlock major advances.

A key point in the solicitation is that proposals centered on well-established methods are still eligible only if they introduce genuinely innovative extensions, modifications, or conceptual additions that substantially broaden what those methods can do. In practice, this means the program is looking for work that changes the playing field: for example, new electronic structure approaches that improve accuracy or scaling, new ways to treat complex environments, improved treatment of excited states or strongly correlated systems, better links between quantum and classical descriptions, or fundamentally improved sampling and rare-event strategies. The program also values methodological work that is broadly applicable across many chemical domains rather than narrowly tailored to a single system.

The scope of supported research spans many of the core pillars of theoretical and computational chemistry. The solicitation explicitly lists areas such as electronic structure theory, quantum reaction dynamics, statistical mechanics, molecular dynamics, and general simulation and modeling techniques for molecular systems, including condensed-phase systems. Applications can range from small molecules to much larger or more complex structures, including mesoscopic aggregates, single-molecule problems, biological chemistry, and materials in condensed phases. Even though these application areas are diverse, the unifying goal is the development of new, transferable theoretical or computational approaches that can be used on a wide range of challenging problems in chemistry.

NSF also signals strong interest in work that combines methodological advances with practical software and algorithm development. The program encourages investigators to integrate innovative software engineering with theory development so that new methods can be adopted and used effectively. There is also an emphasis on computational approaches designed for efficient use of future high-end computing platforms, which points to interests like improved parallel algorithms, scalability, workflow efficiency, and methods that take advantage of modern and next-generation architectures.

The solicitation includes a specific note for projects with a major sustainable chemistry component. If a proposal places significant emphasis on sustainable chemistry, NSF suggests submitting it to this program with the proposal title formatted as "SusChEM Name of Your Proposal," referencing the SusChEM emphasis area guidance described in an NSF Dear Colleague Letter. This is essentially a flag to help NSF track and coordinate proposals aligned with sustainability-focused chemical research.

At the same time, the announcement draws a boundary around what is considered a good fit. Proposals that mainly use established modeling or theory methods to solve applied problems in chemistry, biology, or materials discovery and design, without a substantial methodological advance, may be better suited to other programs within NSF Chemistry or even other NSF divisions/directorates. In other words, the program is oriented toward method creation and foundational advances rather than primarily application-driven computational studies.

From an administrative standpoint, this is a discretionary NSF grant program with no cost sharing requirement, and eligibility is listed as unrestricted (open to any entity type, subject to any additional eligibility notes in the full text). The opportunity historically anticipated around 50 awards and used Chemistry (CHE) submission windows rather than a single annual deadline, with multiple windows shown across years; the listed current closing date in the provided record is September 30, 2015, and the archive date is October 30, 2019. For access issues, the announcement points applicants to NSF grants.gov support (grantsgovsupport@nsf.gov).

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