Density Functional Theory (DFT) Calculations and Catalysis
نویسندگان
چکیده
Catalysis plays a fundamental role in the establishment of sustainable chemical technologies that are efficient terms energy and atoms [...]
منابع مشابه
Ions in solution: density corrected density functional theory (DC-DFT).
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to ...
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[6]-, [8]-, [10]-, and [12]cycloparaphenylenes (CPPs), the smallest even-numbered carbon nanohoops synthesized to date, are probed by Raman spectroscopy. For the highly symmetric even [n]CPPs, group theory predicts that there are 133 Raman-active modes in total for n ≥ 8, 73 for [6]CPP, and 100 for [4]CPP. The Raman-active modes of these even-numbered CPPs are identified by comparing experiment...
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ژورنال
عنوان ژورنال: Catalysts
سال: 2021
ISSN: ['2073-4344']
DOI: https://doi.org/10.3390/catal11040454