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FUNDING > Chemical Theory, Models...

Division of Chemistry

Evelyn Goldfield, (703) 292-2173
Room 1055 S

James Lisy, (703) 292-2251
Room Off-site

Administrative Program Support: Kimberly Noble, or (703)292-2969

Apply to PD 09-6881 as follows:

For full proposals submitted via FastLane: standard Grant Proposal Guidelines apply.
For full proposals submitted via NSF Application Guide; A Guide for the Preparation and Submission of NSF Applications via Guidelines apply (Note: The NSF Application Guide is available on the website and on the NSF website at:

Important Information for Proposers

A revised version of the NSF Proposal & Award Policies & Procedures Guide (PAPPG) (NSF 16-1), is effective for proposals submitted, or due, on or after January 25, 2016. Please be advised that, depending on the specified due date, the guidelines contained in NSF 16-1 may apply to proposals submitted in response to this funding opportunity.

Full Proposal Window:  September 1, 2016 - September 30, 2016

September 1 - September 30, Annually Thereafter

Note that if the last day of a submission window falls on a weekend or official Federal government holiday, the deadline is always the following business day, at 5 pm local time.

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.

Note: For proposals with significant emphasis on understanding the role of the chemistry of nitrogen, phosphorous, and water in the nexus of food, energy and water systems, consider making proposal submissions to this program with the Proposal Title as 'INFEWS" N/P/H20: Name of Your Proposal.' For more information, see the FY 2016 DCL on Innovations at the Nexus of Food, Energy and Water Systems (INFEWS) Funding Opportunity on Nitrogen, Phosphorus, and Water (, 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. Such proposals may be submitted to the CTMC program through the computational and Data Science and Engineering (CDS&E) funding opportunity: Note: The proposal submitted should have "CDS&E:.." specified in the title to be distinguished from regular CTMC proposals.

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.

Disciplinary Research Activities

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



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