Tobias Schäfer
@tschaefer-sc.bsky.social
FWF ESPRIT fellow, Computational Materials Physics from First Principles, Quantum Chemistry (under periodic boundary conditions) | Vienna University of Technology
Website: sites.google.com/view/schaeferlab
Website: sites.google.com/view/schaeferlab
Our paper on noncovalent interactions is now published in @natcomms.nature.com. doi.org/10.1038/s414...
We investigate why two trusted quantum chemistry methods have shown discrepancies for large molecules. We identify and correct over-strong bonds through the CCSD(T) method. #compchem
We investigate why two trusted quantum chemistry methods have shown discrepancies for large molecules. We identify and correct over-strong bonds through the CCSD(T) method. #compchem
November 5, 2025 at 7:39 AM
Our paper on noncovalent interactions is now published in @natcomms.nature.com. doi.org/10.1038/s414...
We investigate why two trusted quantum chemistry methods have shown discrepancies for large molecules. We identify and correct over-strong bonds through the CCSD(T) method. #compchem
We investigate why two trusted quantum chemistry methods have shown discrepancies for large molecules. We identify and correct over-strong bonds through the CCSD(T) method. #compchem
Metal surface energies can now be reliably predicted using coupled cluster theory, enabled by a novel finite-size correction scheme. A significant advancement in accurate materials modeling. #compchem
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
December 18, 2024 at 5:48 PM
Metal surface energies can now be reliably predicted using coupled cluster theory, enabled by a novel finite-size correction scheme. A significant advancement in accurate materials modeling. #compchem
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...