How Accurate Are DFT Treatments of Organic Energies?
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine density functional...
Publications
3 shownProblematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?
Relative energetics of the C3H4 (allene (1) and propyne (2)), C5H4 (penta-1,2,3,4-tetraene (3) and penta-1,3-diyne (4)), and C7H4 (hepta-1,2,3,4,5,6-hexaene (5) and hepta-1,3,5-...
Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences
[structure: see text] Several DFT methods were found to be unreliable for computing hydrocarbon isomer energy differences. The errors grow with system size up to 20 kcal mol(-1)...
Frequent Co-Authors
Researcher Info
- h-index
- 3
- Publications
- 3
- Citations
- 765
- Institution
- Justus-Liebig-Universität Gießen
External Links
Identifiers
- ORCID
- 0000-0002-3608-5515
Impact Metrics
h-index
3
h-index: Number of publications with at least h citations each.