Crystal structure prediction and computational materials
Ideas that use modelling and simulation, from crystal structure prediction and density functional theory to molecular dynamics and materials discovery by computation.
Who funds this idea
3 calls from 2 funders currently fund work on this idea. Most calls: NSF (2), U.S. Food and Drug Administration (1).Open now (2)
Computational and Data-Enabled Science and Engineering
Deadline: Rolling / no fixed deadline
chemistryestablished / PI
MPS Chemistry Research Programs (MPS Chem)
Deadline: Rolling / no fixed deadline
chemistrycatalysisestablished / PI
Recurring calls (1)
FDA Broad Agency Announcement for Advanced Research and Development of Regulatory Science (FY26: FDABAA-26-00123)
Deadline: Recurring call (closed for FY26 (response date 24 Feb 2026; notice inactive 30 Sep 2026); recurring annually): check the funder page for the next date.
crystallizationpharma processchemistryestablished / PI
Recently funded work on this idea
40 awards from NSF and NIH in our sample of the last 24 months match this idea. Latest examples:
| Award (official page) | Institution | Amount | Start date |
|---|---|---|---|
| DMREF: Accelerated Design and De-risking of Complex Organic Molecular Solid Forms Using New Theoretical and Experimental Methods in a Closed-loop Approach | University of Iowa | $2,000,000 | 01 Oct 2026 |
| Collaborative Research: DMREF: NSF-DFG: AI-Driven Platform for 2D Materials Synthesis and Discovery | Pennsylvania State Univ University Park | $1,440,000 | 01 Oct 2026 |
| Collaborative Research: DMREF: NSF-DFG: AI-Driven Platform for 2D Materials Synthesis and Discovery | Kenyon College | $160,000 | 01 Oct 2026 |
| CAREER: Predicting the Synthesis and Synthesizability of Metastable Epitaxial Thin Films | Regents of the University of Michigan - Ann Arbor | $653,618 | 01 Sep 2026 |