Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol

标题
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol
作者
关键词
-
出版物
Journal of Physical Chemistry C
Volume 116, Issue 29, Pages 15406-15414
出版商
American Chemical Society (ACS)
发表日期
2012-06-16
DOI
10.1021/jp303321s

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