Sort by
Refine Your Search
-
Listed
-
Category
-
Country
-
Program
-
Field
-
in structure characterization of homogeneous and heterogeneous catalysts using nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) to deduce structure-property
-
systems at various scales, for example using ab initio electronic structure methods like density-functional theory, developing interatomic potentials with various methodologies including machine learning
-
the group’s research and philosophy head over to www.d2r2group.com Qualifications Strong background in ab-initio calculations of materials (density functional theory) and high-performance computing
-
. Advisers name email phone Carelyn E. Campbell carelyn.campbell@nist.gov 301.975.4920 Description First principles electronic structure methods such as density functional theory (DFT) are crucial
-
catalyst materials to density functional theory calculations to understand surface reactions and materials on an atomic level. It provides an international and family-friendly environment that highly
-
organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
-
understanding of neutron scattering and magnetism; Experience with density functional theory; Experience in statistics and programming. • Manual skills and rigorous attention to detail are essential in this work
-
enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
-
on electronic structure and phonon dynamics in the part of the phase diagram of TMDs where short-range CDW fluctuations dominate. The methods that will be used include density functional theory and many-body
-
interdisciplinarity: it combines both, experimental and theoretical expertise, spanning from the investigation of surface plasmons and the design of nano-structured catalyst materials to density functional theory