A5070984561- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Asymmetric Hydrogenation and Catalysis
- Semantic Web and Ontologies
- Protein Structure and Dynamics
- History and advancements in chemistry
- Carbon dioxide utilization in catalysis
- Various Chemistry Research Topics
- CO2 Reduction Techniques and Catalysts
- Molecular spectroscopy and chirality
- Advanced Graph Neural Networks
ETH Zurich
2017-2024
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....
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 e.g., given by an intrinsic reaction coordinate) have become routine in chemistry, developments pushed field high-throughput calculations. Chemical may be created search specific properties design attempt or they can defined set elementary steps that form network. modules SCINE been...
The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful mean refine catalyst design strategies.
We present the graph-based molecule software Molassembler for building organic and inorganic molecules. provides algorithms construction of molecules built from any set elements periodic table. In particular, poly-nuclear transition metal complexes clusters can be considered. Structural information is encoded as a graph. Stereocenter configurations are interpretable Cartesian coordinates into an abstract index permutation extensible polyhedral shapes. Substituents distinguished through...
An activated fragment which is structurally unstable when considered isolated can be stabilized through binding to a suitable molecular environment; for instance, transition‐metal fragment. The metal may designed in shell‐wise build‐up of surrounding environment. However, adding more and atoms consecutive fashion soon leads combinatorial explosion structures, unfeasible handle without automation. Here, we present fully automated parallelized framework that constructs such an embedding...
The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful mean refine catalyst design strategies. Accurately establishing the reactions facilitated by molecular catalysts, however, remains challenging task for computational chemistry. small free energy differences that lead large variations in enantiomeric ratio represent particularly tricky quantities predict with sufficient accuracy be helpful prioritizing experi- ments....