3 density-functional-theory-dft Postdoctoral research jobs at CNRS

Postdoctoral Researcher in Computational Catalysis & DFT Modeling of Nanodiamond Surfaces for Sustainable Fluorination (M/F)

CNRS | Nantes, Pays de la Loire | France | 6 days ago

to identify and model the most efficient catalytic sites on NDs using advanced Density Functional Theory (DFT) calculations. The project seeks to revolutionize the design of ND-based catalysts by controlling

Postdoctoral researcher (M/F) in biomass valorisation and computational catalysis

CNRS | Poitiers, Poitou Charentes | France | about 1 month ago

. In this project, we aim to develop digital tools combining density functional theory (DFT) and machine learning (ML) to accelerate the in-silico design of solid catalysts for the DA process. - Perform

Postdoctoral Position (M/F) in Computational Modeling of NHC Adsorption and Self-Assembled Monolayers for Corrosion Protection

CNRS | Paris 05, le de France | France | 3 months ago

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