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A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?
Accounts of Chemical Research 2017 March 22
Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.
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