Sort by
Refine Your Search
-
Listed
-
Country
-
Employer
- CNRS
- Nantes Université
- Nature Careers
- DIFFER
- European Magnetism Association EMA
- Instituto de Tecnología Química
- J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i.
- L2CM/Université de Lorraine
- NTNU - Norwegian University of Science and Technology
- The University of Manchester
- Tor Vergata University of Rome
- University of Groningen
- University of Southern Denmark
- 3 more »
- « less
-
Field
-
computational profile acquiring expertise in periodic DFT calculations, neural network potentials, automated reaction-network exploration, and scientific large language model agents, all applied to chemically and
-
-41 https://doi.org/10.1016/j.psep.2020.07.017 🎓 What you will gain • Strong expertise in advanced kinetic modeling • Hands-on experience with calorimetric instrumentation • Exposure to DFT and AI
-
offers the chance to obtain further academic qualification (usually PhD). Tasks: The Chair of "Physics of Quantum Materials" (https://tu-dresden.de/mn/physik/ifmp/pdqm ) is seeking a motivated researcher
-
offers the chance to obtain further academic qualification (usually PhD). Tasks: The Chair of "Physics of Quantum Materials" (https://tu-dresden.de/mn/physik/ifmp/pdqm ) is seeking a motivated researcher
-
. The first task will be to define a TD-DFT protocol for obtaining accurate gabs and glum values for nearly-isolated (i.e. solvated in apolar media) intrinsically chiral dyes. In a first phase, the PhD student
-
objectives ii, iii, and iv and will therefore apply a large panel of excited-state methods (TD-DFT, ADC(n), CCn, CAS-PT2, etc.) both to define reference values and to benchmark lower-order methods. In more
-
mechanisms in porous liquids. Density Functional Theory (DFT) calculations will allow analysis of specific interactions between gas molecules and POSS cages. **Scientific Environment** The PhD will be carried
-
characterization of organometallic complexes Evaluation of catalytic activity in hydrogenation reactions Mechanistic investigations using NMR, IR spectroscopy, kinetic studies, and DFT calculations The project
-
, combining theoretical (DFT modeling) and experimental approaches. - Study of reaction mechanisms: Identify key intermediates and reaction pathways that promote the formation of C–C bonds, using in situ
-
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