Christoph van Wüllen

发表

Relativistic all-electron density functional calculations

Christoph van Wüllen, C. Wüllen, 1999, J. Comput. Chem..

On the use of common effective core potentials in density functional calculations. I. Test calculations on transition‐metal carbonyls

Christoph van Wüllen, C. Wüllen, 1996 .

A comparison of density functional methods for the calculation of phosphorus-31 NMR chemical shifts

Christoph van Wüllen, C. Wüllen, 2000 .

An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70

Christoph van Wüllen, C. Wüllen, 1994 .

A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. II. Application to the molecular structure and bond dissociation energies of transition metal carbonyls and related complexes

Christoph van Wüllen, C. Wüllen, 1996 .

Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations

Christoph van Wüllen, C. Wüllen, 1998 .