Research - Method Development |
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As we model some incredibly challenging reaction systems, there are times when we need to improve and develop our own methodology to be able to better describe what is seen in real life. Using gas-phase DFT calculations for an individual molecule in a vacuum, can mean that solids are poorly represented. Similarly, the interactions between our "molecule of interest" and ions or solvent molecules are not well accounted for. To overcome these shortcomings, we are innovating new ways to incorporate these key characteristics into our computational model. |