Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

The convergence between accurate quantum-mechanical (QM) models (and codes) with efficient machine learning (ML) methods seem to promise a paradigm shift in molecular simulations. Many challenging applications are now being tackled by increasingly powerful QM/ML methodologies. These include modeling covalent materials, molecules, molecular crystals, surfaces, and even whole proteins in explicit water ( [more]

Tailoring Opto-electronic Properties of 2D Semiconductors in van der Waals Heterostructures

The opto-electronic properties of the transition metal dichalcogenides (TMDs) are sensitive to their environment. For example, the presence of graphene in the vicinity of the TMDs modifies their exciton binding energy and the magnitude of the bandgap via external dielectric screening. [more]

Girls´ Day

The colleagues at the Fritz Haber Institute have come up with an exciting and eventful day. [more]

TH-Seminar: Professor Andrew Peterson

Single photon hot electron ionization of fullerenes

Single photon hot electron ionization of fullerenes The separation of the time scales of electronic and nuclear motion in clusters and molecules opens the possibility that the electrons can form a transient and highly excited subsystem coexisting with cold nuclear degrees of freedom. [more]

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From Levinthal’s Paradox to the Enigma of Disappearing Polymorphs: Using Minima Hopping to Explore the Synthesizability and Stability of Materials

Each local Minimum on the potential energy surfaces corresponds to a stable structure. In a theoretical structure search one typically finds a number of low energy minima that is much larger than the number of experimentally known structures. [more]

TH-Seminar: Professor Harald Oberhofer

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