Sentences with phrase «structure calculation methods»

Dr. Wang's research interest is in developing ab initio electronic structure calculation methods and applying these methods to material design, discovery, and mechanistic understanding.

Not exact matches

This calculation method enabled us to more accurately perform theoretical prediction of IMFP compared to the experimental value, which was obtained by applying spectrometry (extended X ‐ ray absorption fine structure spectrometry) to low - speed electrons of Copper and molybdenum at the high - brilliant synchrotron radiation facility, and to explain the relationship between energy measurement and the types of materials.

Dr. Martin Head - Gordon is an electronic structure theorist who is known for development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including the development of widely used density functionals and many - electron wavefunction theory.

Whereas widespread agreement on a gold standard remains elusive, the present study shows that the principal GHG emissions calculation methods produce consistent rankings within specific route - structure classes.

Designed data structure and methods for scientific calculations, and data formatter of resolutions, units and symbols.