Under the Microscope - Spotlighting Materials & Nano Science

Under the Microscope a science communication project dedicated to materials and nano science. Despite the widespread relevance of materials science to everyday life, we feel that dedicated science communication in this area is much rarer than in other fields. [mehr]

Fast electrons and hard X-rays for unravelling atomic-scale dynamics in homogeneous and heterogeneous catalysis

CatLab Lectures 2023/2024
The increasing demand for renewable and low-cost energy motivates intensive research aimed at developing, characterizing and optimizing materials that can efficiently convert (sun) light into usable energy in the form of electricity or chemical fuels. Conventional characterization techniques either lack the spatial resolution necessary to resolve individual atoms, or they lack the temporal resolution required to capture structural rearrangements as they evolve. [mehr]

Molecular Simulation in the Age of AI

  • ISC and TH Seminar
  • Datum: 13.12.2023
  • Uhrzeit: 14:00 - 15:30
  • Vortragende(r): Dr. Edward Pyzer-Knapp
  • Head of Research Innovation for UK and Ireland at IBM, Visiting Professor of Industrially Applied AI at the University of Liverpool, and the Editor in Chief for Applied AI Letters.
  • Ort: FHI library (building A)
  • Gastgeber: ISC and TH Department
The history of chemical discovery has been punctuated by computational and theoretical developments. Evolving from empirical observation, increasingly systematised experimentation allowed for the development of theoretical underpinnings, which in turn afforded the paradigm shifting application of computational techniques, which has since co-evolved with the development of the technologies upon which they are run. Recent years have seen the emergence of data-driven techniques and technologies for building powerful models, appearing to enable us to side-step the requirement for expensive physical simulations – replacing them with highly performant, but black-box alternatives. [mehr]

The Exact Factorization, a Universal Approach to Non-Adiabaticity

The adiabatic approximation describes the molecular wave function as a single product of a Born-Oppenheimer state and a nuclear wave packet. This approximation is a corner stone of modern quantum chemistry and solid-state physics. It not only makes computations feasible, it also provides us with an intuitive picture of many chemical processes. [mehr]

Ultrafast, all-optical, and highly enantiosensitive imaging of molecular chirality

Just like our hands, chiral molecules exist in pairs of opposite “mirror twins” called enantiomers, which behave identically unless they interact with another chiral “object”. Distinguishing them is vital, e.g. as most biomolecules are chiral, but it can also be a challenging task. [mehr]

Time-resolved XPS for molecular electronic movies

Light excitation couples to molecular electrons. The conversion of photon energy into other molecular forms of energy is then determined by a complex interplay of electrons and nuclei, which is out of the scope of the Born-Oppenheimer approximation. [mehr]

Heterogeneous Catalysis as Enabler of Circular Economy

CatLab Lectures 2023/2024
The guidelines of sustainable development require a transformation of today's linear chemical industry with the aim of closed carbon cycles. In this process, renewable energy can be used as an energy/heating source and to provide chemical redox equivalents, e.g. in the form of hydrogen or electrons. Catalysts are essential to enable selective chemo-, bio-, or even electrocatalytic reactions under the dynamic supply of resources. [mehr]

Investigating supercooled water with laser- and X-ray spectroscopy

Water exhibits a variety of anomalies, some of which are particularly pronounced in the supercooled region. Its specific properties and possible structural and dynamical origins have been extensively studied, leading to the still inconclusive theory that water may exist in two structural motifs at low temperatures. [mehr]

Theory of Photo- and Electro-luminescence in Scanning Tunneling Microscopy

I will talk about the theoretical perspective on a microscopy technique that combines the atomic-scale resolution of a scanning-tunneling microscope (STM) with optics. [mehr]

TH-Seminar: Prof. Ian Sharp

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Multiscale Studies and Engineering of Surface-Reactive Systems

CatLab Lectures 2023/2024
Tomorrow’s chemicals are facing massive transitions due to the need for an alternative energy input, changing feedstock, limited resources, varying cost structures, etc. Chemical and reaction engineering is in charge for chemical and electrochemical reactions to meet the upcoming business and technical objectives. For simultaneous process-product design, a multiscale understanding provides opportunities to consider phenomena on different time and length scales of the reaction system. [mehr]

TH-Seminar: Dr. Andrea Grisafi

TH-Seminar: Prof. Alfredo Pasquarello

TH-Seminar: Prof. Christopher J. Stein

TH-Seminar: Prof. Julia Westermayr

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