University of Basel

Stimuli-responsive Supramolecular Polymers

“Synthetic biology – what is this, and what will it be?”
Host: Pharmaziemuseum Basel anlässlich der Sonderausstellung Gegenwärtig. Von Sarah Craske, Artist in Residence am Department für Biosysteme der ETH
Zürich in Basel>

Host-guest chemistry of luminescent metal complexes.

Multi-component coupling reactions involving metallacycles.

Characterization of Single Proteins in Nanopores with Fluid Walls

Pre-clinical thyroid toxicity.

Catalytic reactions using H2 - but (almost) no hydrogenations

Accurate Calculations for Large Molecules

Compstatin from Bench to Bedside: a Journey of Academic Drug Discovery and Development

Shuttle catalysis – a conceptual blueprint for reversible functional group transfer

Discovery and applications of cyclic peptides in drug desig

Turning simplicity into complexity by Ni catalysis: From comprehension to prediction

"Systematic improvement of diffusion Monte Carlo nodal surfaces through multi-determinant trial wavefunctions for molecules and solids"

In the past decade, fixed-node diffusion Monte Carlo using a single determinant Slater-Jastrow trial wavefunction as proven to systematically reproduce (within 0.5-10Kcal/mol) the energies of a wide range of molecules and solids. While it has been demonstrated for molecular systems that the path to chemical accuracy (<1Kcal/mol) can be realized by improving the nodal surface using for example multi-determinant trial wavefunctions generated with MCSCF or Selected CI. Reaching the same level of accuracy for large molecules or solids at the thermodynamic limit has proven harder due to the exponential scaling of these wavefunction generation methods. In this talk, we will present multiple methods to generate multi-Slater determinant trial wavefunctions and compare their accuracy/cost ratio for various sizes of molecules and solids.

Chemical space for drug discovery

«Synthesis of Fluorine-containing Molecules»