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
-
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
-
metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
-
engineering, chemistry, physics, or a closely related field are particularly encouraged to apply. We seek candidates with expertise in some or all the following areas: density functional theory, deep learning
-
. 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
-
will focus on the development of GPU-accelerated GPAW software based on density functional theory (DFT) for constant-potential calculations within a plane-wave framework. The developed software will be
-
combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
-
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