Researchers performed computation of reaction kinetic information from first-principles calculations based on quantum mechanics, and developed methods and programs to carry out kinetic simulations ...
Zoltan Fodor receives funding from DFG, BMBF. When the results of an experiment don’t match predictions made by the best theory of the day, something is off. Fifteen years ago, physicists at ...
Japanese researchers have developed a simulation method to theoretically estimate the performance of heterogeneous catalyst by combining first-principles calculation (1) and kinetic calculation ...
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