1.5k citations · 2.4k across the 6 of their papers we have counts for
8 papers
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
Amir Karton, Jan M. L. Martin
We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjun…
Heats of formation of perchloric acid, HClO, and perchloric anhydride, ClO. Probing the limits of W1 and W2 theory
Jan M. L. Martin
The heats of formation of HClO and ClO have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly s…
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…
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…
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
A. Daniel Boese, Jan M. L. Martin
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) an…
The Role of the Basis Set: Assessing Density Functional Theory
A. Daniel Boese, Jan M. L. Martin, Nicholas C. Handy
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Her…