72 citations · 88 across the 2 of their papers we have counts for
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Anharmonic force fields of perchloric acid, HClO, and perchloric anhydride, ClO. An extreme case of inner polarization
A. Daniel Boese, Jan M. L. Martin
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO, and perchloric anhydride, ClO…
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…
Development of Novel Density Functionals for Thermochemical Kinetics
A. Daniel Boese, Jan M. L. Martin
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kin…