SciDAC - Project Executive Summaries and Leads - Chemical Sciences
| Chemical Sciences | ||
| PI | Project URL | |
| A Computational Facility for Reacting Flow Science | Habib Najim (SNL) | |
| Accurate Properties for Open-Shell States of Large Molecules | Peter Taylor (UCSD) | |
| Advanced Methods for Electronic Structure | Robert Harrison (PNNL), Martin Head-Gordon (LBNL) | |
| Advanced Software for the Calculation of Thermochemistry, Kinetics and Dynamics (DRAFT) | Albert F. Wagner (ANL) | Web site |
| Advancing Multi-Reference Methods in Electronic Structure Theory | Mark S. Gordon (Ames Laboratory) | |
| Explicitly Correlated Coupled Cluster and Bruecker Methods for Computations of Properties of Chemical Accuracy for Open Shell Systems | Fritz Schaefer (University of Georgia) | |
| Linear Scaling electronic Structure Methods with Periodic Boundary Conditions | Gustavo E. Scuseria (Rice University) | |
| New Coupled-Cluster Methods for Molecular Potential Energy Surfaces | Piotr Piecuch (Michigan State University) | Web site |
| Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals | Walter Ermler (Stevens Institute), Russ Pitzer (Ohio State University) | |
| Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry | Arnaud Trouve (University of Maryland), Hong Guen IM (University of Michigan), Christopher J. Rutland (University of Wisconsin-Madison), Sergiu Sanielevici, Raghu Reddy (Carnegie Mellon University) | Web site |
| Theoretical Chemical Dynamics Studies of Elementary Combustion Reactions | Donald L. Thompson (Oklahoma State University) | |