Across Molecular Timescales: Path Reweighting, Markov State Models and Machine Learning

With machine-learnt molecular potential energy functions, most notably neural-network potentials, one can now sample chemical reactions and the influence of the environment on these reactions, as well as processes at high temperature and pressure at which the approximations of empirical molecular potentials break down. [mehr]

Big data, small data, complex data, more data, metadata − Tackling current and future challenges of scientific IT

Science faces the challenge of ever-increasing and more complex data that push existing evaluation methods to their limits. Additional requirements such as reproducibility, data security, consistency, transferability, and reusability cause significant effort and are hardly met by traditional manual workflows. [mehr]

Dynamics of CO2 activation by transition metal ions - The importance of intersystem crossing

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. [mehr]
This symposium honors the scientific legacies of Heinz Gerischer and Hans-Joachim Lewerenz, who contributed to the fundamental understanding of semiconductor electrochemistry, photoelectrochemical solar cells, and fuel generating systems. The meeting will bring together approximately 100 chemists, physicists, engineers, and materials scientists who are interested in the materials, processes, and interfaces in (photo)electrochemical solar energy conversion systems. [mehr]
With the aim of enabling vital exchange of emerging expertise, the international conference “Challenges on Renewable Energy Storage” was set up. Following last year´s first gathering of this kind, the meeting will continue to bring together front runners of the fields catalysis and electrocatalysis, allowing them to exchange views on the most recent advancements, as well as to renew the necessary interdisciplinary networks. [mehr]

TH-Seminar: Prof. Jun Huang

The countdown has begun for the upcoming CECAM Node Workshop: "GAP/(M)ACE Developers & Users Meeting 2024", which will take place from the 17th to the 20th of September at the Institute of Computer Science of the Free University of Berlin, Takustrasse. 9, 14195, Berlin. The workshop is organized by members of the Institute´s Theory Department , Unviersity of Warwick, Aalto University, and University of Cambridge. It is further supported by CECAM, Psi-K, DFG, and Freie Universität Berlin. [mehr]

Angular momentum of small molecules: quasiparticles and topology

I will present our recent findings on small molecules kicked by laser pulses. First, I will describe a technique that allows to probe highly excited molecular states in the presence of an environment, such as superfluid 4He, and a corresponding theory based on angulon quasiparticles that is capable of describing such states, in good agreement with experiment. [mehr]

TH-Seminar: Prof. Florian Libisch

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