Sort by
Refine Your Search
-
Listed
-
Category
-
Country
-
Employer
- CNRS
- Consiglio Nazionale delle Ricerche
- European Magnetism Association EMA
- Institut Català de Nanociència i Nanotecnologia
- J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i.
- Maynooth University
- NTNU - Norwegian University of Science and Technology
- The University of Manchester
- University of Groningen
- University of South Carolina
- University of Southern Denmark
- 1 more »
- « less
-
Field
-
the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
-
simulation techniques, including density functional theory (DFT), molecular dynamics, Monte Carlo methods, and free‑energy perturbation calculations. Develop and implement novel computational methodologies and
-
workflow that maps first-principles electronic-structure data onto predictive atomistic spin-Hamiltonians and device-scale dynamical models. The candidate will run high-throughput, relativistic DFT
-
of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
-
) computational simulations to understand both the electronic states of enzyme intermediates and the transitions between them. As a joint studentship, around half of the project will be based in Manchester and half
-
electrocatalysts. Main Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic
-
by metal nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory
-
nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-artc omputational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics
-
complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations
-
– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo