72 citations · 135 across the 2 of their papers we have counts for
3 papers
Computation of electromagnetic properties of molecular ensembles
Ivan Fernandez-Corbaton, Carsten Rockstuhl, Wim Klopper
We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete descript…
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
A. Daniel Boese, Wim Klopper, Jan M. L. Martin
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force f…
Anharmonic force fields and thermodynamic functions using density functional theory
A. Daniel Boese, Wim Klopper, Jan M. L. Martin
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performanc…