Sort by
Refine Your Search
-
Listed
-
Category
-
Country
-
Program
-
Field
-
understanding chemical phenomena using contemporary computational and theoretical methods. We employ and extend ab initio quantum chemistry to understand and predict structure and reactivity in the
-
Delft University of Technology (TU Delft) | Delft, Provincie Zuid-Holland | Netherlands | about 2 months ago
in atomistic and molecular simulation techniques (density functional theory, molecular dynamics, ab initio molecular dynamics) and in developing machine learning interatomic potentials and can apply
-
. Chem. Phys. 158.3 (2023). [5] : Kästner, J. “Umbrella sampling”. Comp. Mol. Sc. , (2011), 1(6), p. 932-942. Techniques/methods in use: Molecular dynamics, Ab-Initio Molecular Dynamics, Thermodynamics
-
ab initio computational methods. This unique research environment offers the opportunity to contribute to the development of next-generation computational methodologies at the interface of quantum
-
, GAP, DeePMD or similar) experience with microkinetic modelling (such as CatMAP or custom Python implementations) experience with constant-potential simulations, explicit-solvent methods, ab initio
-
coarse-grained), QM/MM methods, ab initio MD, Kinetic Monte Caro, constrained DFT , lattice Boltzmann, or cellular simulation. (2) Expertise in machine learning for material design or/and development of
-
the Institute of Theoretical Chemistry at the Faculty of Chemistry aims at understanding chemical phenomena using contemporary computational and theoretical methods. We employ and extend ab initio
-
solar cells. LightTrap covers the entire discovery chain, from ab initio calculations and photonic simulations to materials synthesis and nanostructuring, all guided by advanced AI algorithms to optimize
-
Delft University of Technology (TU Delft) | Delft, Provincie Zuid-Holland | Netherlands | about 2 months ago
molecular simulation, ab-initio, or macroscale modeling is not necessary, nevertheless, will be considered a strong plus. TU Delft (Delft University of Technology) Working at TU Delft means contributing to
-
discovery of new optical materials and nanostructures that enhance the performance of thin-film solar cells. LightTrap covers the entire discovery chain, from ab initio calculations and photonic