题 目：Transition-metal reactivity investigated with advanced electronic structure and multi-scale method 报告人：Prof. Guilherme Menegon Arantes （Institute of Chemistry, University of S~ao Paulo, Brazil） 时 间：2019年4月24日（星期三）下午16:00 地 点：仙林化学楼H201报告厅 Abstract: The rich chemistry and catalysis provided by transition-metal complexes are consequences of their malleable electronic structures. In this talk, I will present our ongoing research for quantum chemical methods based on configuration interaction (CI) selection that may describe strong correlation effects in polynuclear transition-metal complexes with many unpaired electrons, and for approximate treatments of the chemical environment that modulate metal reactivity by using hybrid quantum chemical molecular mechanical (QC/MM) potentials, in particular for iron-sulfur clusters and metalloproteins. |