Sort by
Refine Your Search
-
Listed
-
Category
-
Country
-
Program
-
Field
-
enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
-
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
-
of chemically storing and releasing hydrogen, using methanol as a reservoir. Main activities: • Utilize global optimization codes and perform DFT calculations on supercomputers. • Analyze results and
-
combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
-
molecular dynamics (MD), density functional theory (DFT), and quantum mechanics/molecular mechanics (QM/MM) approaches. Planned research activities will also rely on the application and further development
-
combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
-
UnitedKingdomTime) Position Description: Apply Position Description We invite talented and motivated applicants for PhD and Postdoc positions in the group of Haowei Xu (https://www.haoweixu.com/ ) at the Department
-
vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
-
, experimental data bases and materials data bases together with novel AI tools. Where to apply Website https://auspire.eu/research-team/icn2-pf1-call-2/ Requirements Research FieldChemistryEducation LevelPhD
-
DFT and MD calculations to validate and refine top-ranked molecular candidates. Deliver ranked shortlists and detailed property reports to guide experimental synthesis and testing. Work closely with