Jan M. L. Martin

activity

19982007

most citedDevelopment of Novel Density Functionals for Thermochemical Kinetics

1.5k citations · 3.4k across the 9 of their papers we have counts for

collaborators

Showing 2005Show all

3 papers · 1 filter

physics.chem-ph2005★ 412 cited

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…

physics.chem-ph2005★ 56 cited

Heats of formation of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . Probing the limits of W1 and W2 theory

Jan M. L. Martin

The heats of formation of HClO $_{4}$ and Cl $_{2}$ O $_{7}$ have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly s…

physics.chem-ph2005★ 16 cited

Anharmonic force fields of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . 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 $_{4}$ , and perchloric anhydride, Cl $_{2}$ O…

Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

Heats of formation of perchloric acid, HClO4​, and perchloric anhydride, Cl2​O7​. Probing the limits of W1 and W2 theory

Anharmonic force fields of perchloric acid, HClO4​, and perchloric anhydride, Cl2​O7​. An extreme case of inner polarization

Heats of formation of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . Probing the limits of W1 and W2 theory

Anharmonic force fields of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . An extreme case of inner polarization