Alexander List
A5102992929- Inorganic Fluorides and Related Compounds
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Enzyme Catalysis and Immobilization
- Synthesis and Catalytic Reactions
- Machine Learning in Materials Science
- Sulfur-Based Synthesis Techniques
- Enzyme Structure and Function
- Advanced Chemical Physics Studies
University of Graz
2022-2024
BioTechMed-Graz
2022
Abstract The concurrent operation of chemical and biocatalytic reactions in one pot is still a challenging task, and, particular for photocatalysts, examples besides simple cofactor recycling systems are rare. However, especially due to the complementary chemistry that two fields catalysis promote, their combination has potential unlock intriguing, unprecedented overall reactivities. Herein we demonstrate reduction photocatalytic oxidation process. Specifically, enantioselective sulfoxide...
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems varying complexity: a silicon and iodine-containing molecule, copper coordination complex, near-rigid cocrystal, polymorphic small agrochemical, highly flexible drug candidate, morpholine salt. In this first two parts focusing on generation methods, many (CSP) methods performed well for but agrochemical compound, successfully reproducing...
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking structures order stability. exercise involved standardized sets seeded from a range generation methods. Participants 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived empirical data or quantum chemical calculations, and various...
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional using hybrid functionals often prohibitively expensive the relevant systems. These can be circumvented by usage embedding methods in which, instance, calculation is only performed at a lower-cost level then monomer energies dimer interactions replaced those higher-level method. Herein, we extend such multimer approach to enable energy corrections...
The concurrent operation of chemical and biocatalytic reactions in one pot is still a challenging task, and, particular for photocatalysts, examples besides simple cofactor recycling systems are rare. However, especially due to the complementary chemistry that two fields catalysis promote, their combination has potential unlock intriguing, unprecedented overall reactivities. Herein we demonstrate reduction photocatalytic oxidation process. Specifically, enantioselective sulfoxide using (
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional using hybrid functionals often prohibitively expensive relevant systems. These can be circumvented by the usage embedding methods in which instance calculation is only performed at a lower-cost level then monomer energies dimer interactions replaced those higher-level method. Herein, we extend upon such multimer approach to enable energy corrections...