ComputationalChemistry相关论文
Neural Network Representations for Studying Gas-Surface Reaction Dynamics:Beyond the Born-Oppenheime
In the past a few years,there has been significant progress in theoretical characterizations of gas-surface reaction dyn......
Important progress has been made in the development of energetic molecules with high performance by computer-aided molec......
Mechanistic Study of N-Hydroxyimide-catalyzed Oxidation by Theoretical and Raman Spectroscopic Metho
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To realize the large-scale penetration of solid oxide fuel cell (SOFC) into the market, it is important to suppress the ......
Facile Access to Uranium and Thorium Phosphaethynolate Com-plexes Supported by Tren:Experimental and
The issue of covalence of actinide complexes remains controversial to date.The introduction of 2-phosphaethynolate anion......
CAU-1 is one of aluminum-based amine-functionalized Metal-Organic Frameworks(MOFs).Gas permeation and separation behavio......
