An industrial perspective on the impact of Haldor Topsøe on computational chemistry

•Haldor Topsøe’s impact on computational chemistry.•An industrial perspective on computational catalysts design.•The role of computational chemistry in NH3 synthesis, methanation and hydrotreating.

This perspective aims to give an industrial view on the impact of Haldor Topsøe on computational chemistry within heterogeneous catalysis. A few examples will be put forward to illustrate the potential role of computational chemistry as seen from an industrial perspective. The examples have been selected among topics which had the keen attention of Haldor Topsøe. In the spirit of Haldor Topsøe, a few speculations on future possibilities for computational chemistry within heterogeneous catalysis will also be given.

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