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...te-of-the-art methods. These include DFT and TDDFT methods used in combination with implicit and explicit solvation models. Advanced tools like the AFIR (Artificial Force Induced Reaction) method and linear-scaling DFT calculations on large molecular systems will be also used. The reaction mechanisms will be determined for both productive and unproductive (deactivation) pathways. The excited state ...

...impact on the throughput. The methods will be assessed using applications with four different use cases: one commercial financial application, one coordinated with the roll-out of a new multiplayer online game, one supporting interactive video in an access network and one evaluating web traffic over a broadband access network. Benefits are also expected for a range of current applications, includi ...