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for the simulation of non-adiabatic exciton transfer dynamics in light-harvesting complexes. The research will use a combination of quantum and molecular dynamics simulations, electronic structure calculations, and
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-harvesting complexes. The research will use a combination of quantum and molecular dynamics simulations, electronic structure calculations, and machine learning approaches. These are similar to earlier work
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Your Job: Modeling and characterization at molecular level of selected biological processes by performing classical molecular dynamics, and employing enhanced sampling methods and machine learning
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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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provide a dynamic environment which empowers excellence with state-of-the-art technologies, cutting edge infrastructure, and a global scientific network. Contribute your knowledge, vision, and dedication
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Your Job: The overarching goal is to implement a code for multiscale quantum mechanics / molecular mechanics (QM/MM) molecular dynamics simulations using a Quantum Centric Supercomputing (QSC
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mechanics (QM / MM) molecular dynamics simulations using a Quantum Centric Supercomputing (QSC) approach [1,2] for the QM problem. This will be integrated within the in-house MiMiC framework [3] and applied
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1,000 employees from over 50 nations, it is the largest institute of the Max Planck Society . The Research Group Computational Biomolecular Dynamics (Prof. Dr. Bert de Groot) is inviting
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations