Sort by
Refine Your Search
-
Listed
-
Country
-
Employer
- Delft University of Technology (TU Delft)
- MOHAMMED VI POLYTECHNIC UNIVERSITY
- Argonne
- CNRS
- Aarhus University
- Chalmers University of Technology
- ELETTRA - SINCROTRONE TRIESTE S.C.P.A.
- FAPESP - São Paulo Research Foundation
- Grenoble INP - Institute of Engineering
- ICMAB
- ICN2
- Iowa State University
- KTH Royal Institute of Technology
- Oak Ridge National Laboratory
- University of California, Merced
- University of Central Florida
- University of Southern California
- 7 more »
- « less
-
Field
-
to investigate and develop novel ceramic electrolytes for next-generation composite solid-state batteries. Particularly halides and sulfides are of interest. By integrating atomistic simulations with experimental
-
; previous experience as local contact at synchrotron XAS beamlines; knowledge of advance characterization techniques like XANES simulation and ab initio calculations (e.g. DFT). Good time management skills
-
, please contact Duy Le at [email protected]. Responsibilities: The Postdoctoral Associate’s Responsibilities include but are not limited to: Performing computational modeling using DFT, GC-DFT, MD (AIMD
-
semiconductors, including conjugated polymers. • Perform molecular dynamics simulations to investigate structural organization and molecular connectivity. • Carry out electronic-structure calculations
-
RXN). Familiarity with reaction condition prediction and reaction yield optimization. Exposure to quantum chemistry (DFT) and molecular simulations is a plus. Experience with cloud computing and/or high
-
field. Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. Hands-on experience
-
well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators
-
and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
-
and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
-
simulations, density functional theory (DFT), molecular simulations, or machine-learning potentials. Experience with generative AI, active learning, uncertainty quantification, Bayesian optimization