Frontier molecular orbital theory aids single-atom catalyst design
Single-atom catalysts (SACs), with their excellent metal atom utilization and unique physicochemical properties, hold promise ...
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High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM
Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan Department of Chemistry, Institute of Pure and Applied Sciences, University ...
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Ammonia Binding to the Oxygen-Evolving Complex Probed by High-Energy Resolution Fluorescence Detected X-Ray Absorption Spectroscopy
Max Planck Institute for Chemical Energy Conversion, Stiftstr. 34-36, Mülheim an der Ruhr 45470, Germany ...
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