Seminars

One of the important areas of application for modern high-accuracy quantum chemistry is in the calculation of molecular energetics. [more]

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Chemical reactions are fundamental to drive the transformation of matter and are pivotal across diverse domains like medicine, materials science, and energy generation. [more]

Far-from-equilibrium systems are ubiquitous in nature, such as in glasses, active matter, and turbulence, but are still poorly understood when compared to the unifying description of thermodynamics for systems in thermal equilibrium. [more]

Bayesian optimization is an old technique revived by using machine learning models at its core. This enables a plethora of extensions that really make the technique a great match for several real world applications. We showcase several examples such as custom and chemical encodings, transfer learning and slot-based mixture modelling enabled by our open-source code BayBE (https://github.com/emdgroup/baybe). [more]

Laboratory-based laser-produced plasma (lpp) soft X-ray sources achieve high brightness and stability in the EUV and XUV range. With emission energies beyond 1.6 keV and stable operating times in the range of hours, they already offer numerous experimental possibilities that are independent and supplemental to investigations at large scale facilities. [more]

Patterns of neural activity distributed across the brain are termed “brain states”. [more]

Microscopic understanding of exciton physics in molecular materials for optoelectronics is a great challenge because of their complexity resulting from strong electron-phonon coupling and perhaps interaction to spin degree of freedom, electron spin-flip of intersystem crossing in molecular optoelectronic materials are strongly connected to molecular geometries in the excited states and vibronic coupling, and singlet fission, ultrafast generation of a correlated triplet pair state from a singlet excited state, is viewed as an extreme example of a concerted process of electron-phonon-spin degrees of freedom. [more]

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Understanding chemistry at the level of a reactive collision, that is how atoms rearrange during the reactive event, is a fundamental question in chemistry as well as in physics. [more]

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