The future of computational heterogeneous catalysis is shaped by in two different but equally important areas: (i) development of atomistic potentials that closely approximate DFT and wavefunction based ab initio methods (MP2, CCSD(T)), but are computationally more efficient, and (ii) finding structure and reactivity descriptors for predicting catalytic materials and reactions.

中文翻译：

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计算催化的未来

计算多相催化的未来由两个不同但同样重要的领域决定：(i) 原子势的发展，其非常接近 DFT 和基于波函数的从头计算方法（MP2、CCSD(T)），但计算效率更高，以及（ii）寻找用于预测催化材料和反应的结构和反应性描述符。