Peter Pulay
Peter Pulay
Professor of Chemistry, University of Arkansas
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Cited by
Cited by
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
Convergence acceleration of iterative sequences. The case of SCF iteration
P Pulay
Chemical Physics Letters 73 (2), 393-398, 1980
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules: I. Theory
P Pulay
Molecular Physics 17 (2), 197-204, 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
Transferable scaling factors for density functional derived vibrational force fields
G Rauhut, P Pulay
The Journal of Physical Chemistry 99 (10), 3093-3100, 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
Improved SCF convergence acceleration
P Pulay
Journal of Computational Chemistry 3 (4), 556-560, 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
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
Localizability of dynamic electron correlation
P Pulay
Chemical physics letters 100 (2), 151-154, 1983
Local treatment of electron correlation
S Saebo, P Pulay
Annual Review of Physical Chemistry 44 (1), 213-236, 1993
Orbital-invariant formulation and second-order gradient evaluation in Mřller-Plesset perturbation theory
P Pulay, S Saebř
Theoretica chimica acta 69, 357-368, 1986
Geometry optimization by direct inversion in the iterative subspace
P Császár, P Pulay
Journal of Molecular Structure 114, 31-34, 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
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
Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and abinitio quantum chemical information
P Pulay, G Fogarasi, JE Boggs
The Journal of Chemical Physics 74 (7), 3999-4014, 1981
An efficient ab initio gradient program
P Pulay
Theoretica chimica acta 50, 299-312, 1979
Ab initio calculation of force fields and vibrational spectra
G Fogarasi, P Pulay
Vibrational spectra and structure 14, 125-219, 1985
Local configuration interaction: An efficient approach for larger molecules
S Sćbř, P Pulay
Chemical physics letters 113 (1), 13-18, 1985
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
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