Quantum mechanical DFT elucidation of CO2 catalytic conversion mechanisms: Three examples
نویسندگان
چکیده
منابع مشابه
Quantum mechanical modeling of catalytic processes.
Advances in quantum chemical methods in combination with exponential growth in the computational speed of computers have enabled researchers in the field of catalysis to apply electronic structure calculations to a wide variety of increasingly complex problems. Such calculations provide insights into why and how changes in the composition and structure of catalytically active sites affect their...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2017
ISSN: 0020-7608
DOI: 10.1002/qua.25572