| Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations K Wolinski, JF Hinton, P Pulay Journal of the American Chemical Society 112 (23), 8251-8260, 1990 | 7473 | 1990 |
| Convergence acceleration of iterative sequences. The case of SCF iteration P Pulay Chemical Physics Letters 73 (2), 393-398, 1980 | 3194 | 1980 |
| Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules: I. Theory P Pulay Molecular Physics 17 (2), 197-204, 1969 | 3094 | 1969 |
| Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives P Pulay, G Fogarasi, F Pang, JE Boggs Journal of the American Chemical Society 101 (10), 2550-2560, 1979 | 2510 | 1979 |
| Transferable scaling factors for density functional derived vibrational force fields G Rauhut, P Pulay The Journal of Physical Chemistry 99 (10), 3093-3100, 1995 | 2255 | 1995 |
| Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein … P Pulay, G Fogarasi, G Pongor, JE Boggs, A Vargha Journal of the American Chemical Society 105 (24), 7037-7047, 1983 | 1818 | 1983 |
| Improved SCF convergence acceleration P Pulay Journal of Computational Chemistry 3 (4), 556-560, 1982 | 1580 | 1982 |
| Can (semi) local density functional theory account for the London dispersion forces? S Kristyán, P Pulay Chemical physics letters 229 (3), 175-180, 1994 | 1213 | 1994 |
| The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces G Fogarasi, X Zhou, PW Taylor, P Pulay Journal of the American Chemical Society 114 (21), 8191-8201, 1992 | 1092 | 1992 |
| Localizability of dynamic electron correlation P Pulay Chemical physics letters 100 (2), 151-154, 1983 | 952 | 1983 |
| Local treatment of electron correlation S Saebo, P Pulay Annual Review of Physical Chemistry 44 (1), 213-236, 1993 | 911 | 1993 |
| Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory P Pulay, S Saebø Theoretica chimica acta 69, 357-368, 1986 | 681 | 1986 |
| Geometry optimization by direct inversion in the iterative subspace P Császár, P Pulay Journal of Molecular Structure 114, 31-34, 1984 | 662 | 1984 |
| Direct scaling of primitive valence force constants: an alternative approach to scaled quantum mechanical force fields J Baker, AA Jarzecki, P Pulay The Journal of Physical Chemistry A 102 (8), 1412-1424, 1998 | 622 | 1998 |
| Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method S Saebo/, P Pulay The Journal of chemical physics 86 (2), 914-922, 1987 | 532 | 1987 |
| Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information P Pulay, G Fogarasi, JE Boggs The Journal of Chemical Physics 74 (7), 3999-4014, 1981 | 530 | 1981 |
| Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl− alkyl cross-coupling catalyst GD Jones, JL Martin, C McFarland, OR Allen, RE Hall, AD Haley, ... Journal of the American Chemical Society 128 (40), 13175-13183, 2006 | 513 | 2006 |
| Ab initio calculation of force fields and vibrational spectra G Fogarasi, P Pulay Vibrational spectra and structure 14, 125-219, 1985 | 512 | 1985 |
| An efficient ab initio gradient program P Pulay Theoretica chimica acta 50, 299-312, 1979 | 512 | 1979 |
| Local configuration interaction: An efficient approach for larger molecules S Sæbø, P Pulay Chemical physics letters 113 (1), 13-18, 1985 | 509 | 1985 |
