Sort by
Refine Your Search
-
Listed
-
Country
-
Employer
-
Field
-
to apply. We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular dynamics, and materials chemistry. Strong
-
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
-
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
-
strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) and
-
performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and
-
in Journal Citation Indexed (JCR) journals. Qualification or experience in any of the following disciplines: Life Cycle Assessment, Density Functional Theory or Materials Experimentation
-
vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
-
batteries. The main objective is to develop a molecular-level understanding of electrolyte degradation and to predict chemical stability by constructing reaction networks based on density functional theory
-
an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as
-
candidate would work on projects in methods development for coupled electron-nuclear dynamics based on the exact factorization approach and time-dependent density functional theory. Projects involve theory