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
Crystal Structure Exploration of Boron Nitride Polymorphs Using Anharmonic Downward Distortion Following Method with Potential Energy Surface Modified by the Inverse of Lattice Volume
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DOI: 10.1246/cl.190520
Abstract: The boron nitride polymorphs were explored using the anharmonic downward distortion following (ADDF) method with the energy value of the density functional-based tight binding approximation modifie... read more here.
Keywords: distortion following; boron nitride; anharmonic downward; nitride polymorphs ... See more keywords