Sort by
Refine Your Search
-
Listed
-
Country
-
Employer
- MOHAMMED VI POLYTECHNIC UNIVERSITY
- VIN UNIVERSITY
- CNRS
- Argonne
- King's College London
- City University of Hong Kong
- ETH Zürich
- Hanyang University
- Heriot Watt University
- ICN2
- IMT Mines Albi
- IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava
- Illinois Institute of Technology
- Institut Català de Nanociència i Nanotecnologia
- Lawrence Berkeley National Laboratory
- Max Planck Institute for Extraterrestrial Physics, Garching
- Nature Careers
- Technical University of Denmark
- University of California
- University of California, Merced
- University of Copenhagen
- University of Jyväskylä
- University of Luxembourg
- University of North Carolina at Chapel Hill
- University of Oxford
- University of Southern Denmark
- Université de Bordeaux / University of Bordeaux
- Uppsala universitet
- Villanova University
- West University of Timisoara
- Wroclaw University of Science and Technology
- 21 more »
- « less
-
Field
-
of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
-
functional theory (DFT) is used to simulate the adsorption properties of the identified MOFs. To date, some studies have already demonstrated this feasibility for the adsorption of toxic molecules, but
-
physical techniques. Responsibilities and tasks: • In-depth and extensive bibliographic study; • Optimization of the crystal growth process through numerical models; • DFT and DFT+eDMFT studies
-
criteria BSc/MSc in chemistry Advanced knowledge in the following techniques: UV, IR, metal-ligand affinity, DFT, iron-ligand speciation plots Ability to perform lab supervision of PhD/MRes/MSc students and
-
IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 16 days ago
No. 24-11388I - Magneto-elasticity of non-cubic materials in spin-lattice dynamic simulations. Activity description: · conduct scientific investigations in two primary research directions: - development
-
project deadlines Desirable criteria BSc/MSc in chemistry Advanced knowledge in the following techniques: UV, IR, metal-ligand affinity, DFT, iron-ligand speciation plots Ability to perform lab supervision
-
of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional theory (DFT) is a significant asset to support ongoing
-
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
-
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
-
simulations in order to interpret the fundamental origin of observations. The activity of this position is mainly dedicated to optical activity studies in the Molecular Spectroscopy Group (GSM) with N. Daugey