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You will be taken there automatically in 3 seconds. Otherwise, you can click on the link right now. We use a multiparadigm, multiscale strategy based on quantum mechanics (QM), first-principles QM based molecular mechanics (MD) and Grand Canonical Monte-Carlo (GCMC) to rationally design new molecules and materials for clean energy (O2, H2, CH4).
We design materials for hydrogen storage and the validation of our methodology against experimental results. We based our predictions in QM and GCMC calculations through the development of our own first principles van der Waals force field. Our results demonstrate novel frameworks capable of achieving the DOE energy density target for 2015.
Using a second order Moller-Plesset perturbation QM calculations we developed a first principle force field. Then we use GCMC to design new materials for optimal CH4 delivery. We validate the stability of the materials trough MD.
new models for the oxygen evolving center (OEC). Based on QM calculation, we design molecules that resemble the OEC structurally and electronically. These molecules then can serve as new catalytic center for O2 evolution.