Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species
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DOI: 10.1021/acsomega.9b00218
Abstract: The thermal decomposition of boron–hydrogen compounds is complex and multistep and involves the formation of various intermediates. An accurate description of the thermodynamics of the reactants, products, and intermediates is required for an in-depth understanding… read more here.
Keywords: thermodynamics; computational thermodynamics; anharmonic density; accurate computational ... See more keywords