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Chemical Theory, Models and Computational Methods


Wednesday, September 30, 2015


"Note:  For proposals with significant emphasis on sustainable chemistry, consider making proposal submissions to this program with the Proposal Title as:  ‘SusChEM: Name of Your Proposal'.  For more information, see the DCL on SusChEM (, a new NSF Emphasis Area."   

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 innovative additions or modifications that substantially broaden their applicability.  Areas of interest include, but are not limited to, electronic structure, quantum reaction dynamics, statistical mechanics, molecular dynamics, and simulation and modeling techniques for molecular systems and systems in condensed phases.  Areas of application span the full range of chemical systems from small molecules to mesoscopic aggregates, including single molecules, biological systems and materials in condensed phases.   Despite the diverse application areas, the goal of the program is to support the development of new theoretical and computational methodologies that have the potential of being broadly applicable to a range of challenging chemical problems. We are particularly interested in fundamental areas of chemical research that are difficult or impossible to address using current synthetic, experimental, and/or computational methodologies.  We encourage the integration of innovative software development with methodological and algorithmic development, especially computational approaches that allow efficient utilization of the high end computers of the future.

Proposals that utilize established theoretical and modeling approaches to solve problems in chemistry, biology or materials discovery and design may be more appropriate for other programs in either the Chemistry division or in other Divisions or Directorates.

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