Jürgen Gräfenstein

Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory

Vladimı́r Sychrovský, Jürgen Gräfenstein, Dieter Cremer · The Journal of Chemical Physics · 2000 · 347 citations

Hybrid Dft, Engineering, Spin Systems +20

An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT:  Stability Test, Spin Density, and On-Top Pair Density

Jürgen Gräfenstein, Angelica Hjerpe, Elfi Kraka et al. · The Journal of Physical Chemistry A · 2000 · 251 citations

Spin Density, Engineering, Physics +14

Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

Jürgen Gräfenstein, Elfi Kraka, Michael Filatov et al. · International Journal of Molecular Sciences · 2002 · 207 citations · Full text

Engineering, Physics, Theoretical Inorganic Chemistry +9

Symmetric Halogen Bonding Is Preferred in Solution

Anna‐Carin C. Carlsson, Jürgen Gräfenstein, Adnan Budnjo et al. · Journal of the American Chemical Society · 2012 · 178 citations

The combination of density functional theory with multi-configuration methods – CAS-DFT

Jürgen Gräfenstein, Dieter Cremer · Chemical Physics Letters · 2000 · 157 citations

Electron Density, Engineering, Physics +7