Sort by
Refine Your Search
-
of spectroscopic measurements. Investigate underlying receptor-analyte interactions with the aid of in silico calculations, including density functional theory (DFT) simulations. Apply machine learning approaches
-
dynamics (MD) simulations capable of probing hydrogen diffusion and trapping at interfaces in the presence of tramp elements with near-DFT accuracy Collaborate closely with a broad team of researchers from
-
considered an advantage: Density Functional Theory (DFT), Molecular dynamics simulations, Machine learning methods for materials modelling, Computational materials science, Organic or hybrid materials
-
(DFT) simulations and develop machine learning potentials to investigate zeolite-related systems. The role will focus on delivering research projects and promoting research excellence in this area. The
-
-throughput first-principles (DFT/MD) simulations, and generative AI to predict, interpret, and design materials for energy storage, energy conversion, and electronic applications. The successful candidate will
-
position within a Research Infrastructure? No Offer Description Activities and context: The fellow will develop machine-learning interatomic potentials (MLPs), trained on density functional theory-DFT data
-
predictive MD simulations capable of resolving atomic-scale LCI mechanisms with near-DFT accuracy Investigate how silicon suppresses LCI, including its effects on grain boundary site competition and the
-
generation, targeted atomistic simulations, structural descriptor extraction, and predictive models. The work will aim to establish links between local pore geometry, structural disorder, sodium adsorption
-
University of Girona (UdG) - Institute of Computational Chemistry and Catalysis (IQCC) | Spain | 3 months ago
, preferably in Python. Additional skills and experience considered positively:Experience in quantum mechanical calculations (e.g. DFT) Experience in molecular dynamics simulations Familiarity with Linux/Unix
-
health products, e.g. toothpaste. The simulations will utilize molecular dynamics and first principles DFT codes to model enamel surfaces and their interactions with the environment of the mouth. You will