A5086784942- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Scientific Computing and Data Management
- Advanced Chemical Physics Studies
- Advanced Text Analysis Techniques
- CO2 Reduction Techniques and Catalysts
- Catalysis and Oxidation Reactions
- Molecular Junctions and Nanostructures
- Various Chemistry Research Topics
- Spectroscopy and Quantum Chemical Studies
ETH Zurich
2022-2024
Microsoft (United States)
2023
Pacific Northwest National Laboratory
2023
Technical University of Munich
2023
Microsoft (Switzerland)
2023
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum calculations on molecular structures to a new level. While individual as well simple relations between them have become routine in chemistry, developments pushed field high-throughput calculations. Chemical may be created by search specific properties design attempt, or they can defined set elementary reaction steps that form network. modules SCINE been designed facilitate such studies....
Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These often involve significant amount of manual input and expertise, although most this effort could be automated, which would alleviate the need for expertise in software hardware accessibility. Here, we present AutoRXN workflow, an automated workflow exploratory high-throughput electronic structure systems, (i) density functional theory methods are exploited deliver...
Automated and high-throughput quantum chemical investigations into processes have become feasible in great detail broad scope. This results an increase complexity of the tasks amount generated data. An efficient intuitive way for operator to interact with these data steer virtual experiments is required. Here, we introduce Heron, a graphical user interface that allows advanced human-machine interactions exploration campaigns molecular structure reactivity. Heron offers access interactive...
We present a discussion of explicit correlation approaches which address the nagging problem dealing with static and dynamic electron in multi-configurational active-space approaches.
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap a target state. Since easily available and initializable mean-field are characterized by an that is reduced multi-configurational electronic structures even vanishes growing system size, we here investigate severity state preparation reaction chemistry. We emphasize weaknesses in current traditional approaches (even weakly correlated molecules) highlight advantage quantum phase...