Charlie Ruffman1, Krista G Steenbergen2, Anna L Garden3

  • 1MacDiarmid Institute for Advanced Materials and Nanotechnology, Department of Physics, University of Auckland Private Bag 92019 Auckland New Zealand n.gaston@auckland.ac.nz.

Chemical science
|December 22, 2023
PubMed
概括

这项研究引入了一种新的计算方法,以准确建模液体金属催化剂. 这种方法捕捉了动态的表面相互作用,改善了对甲醇氧化等化学反应的预测.