a) Phase 1 performed molecular mechanics calculations: In the first phase of the project, the computations focused on understanding how hypothetical candidate molecules pack together to form a solid (either crystal, film, polymer...) and to predict if that solid would have the right electronic properties to possibly be used in solar cells. These calculations were carried out in phase 1 of the project using CHARMM, a molecular mechanics software package developed by the Karplus group at Harvard University. For more information, please see The Clean Energy Project - Phase 1.

b) Phase 2 is performing electronic structure calculations: To obtain more accurate optical, electronic and other physical properties of the candidate solar materials, quantum mechanics calculations are being performed for each of the candidates. These calculations will be performed with the Q-Chem quantum chemistry software, developed by Q-Chem, Inc. This work will result in a useful database of information about the properties of a large number of compounds. This phase will also provide direct input to experimental groups to aid in their design of improved solar cells.