Standout Papers

Efficient implementation of the gauge-independent atomic o... 1969 2026 1988 2007 6.0k
  1. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations (1990)
    Krzysztof Woliński, James F. Hinton et al. Journal of the American Chemical Society
  2. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules (1969)
    Péter Pulay Molecular Physics
  3. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives (1979)
    Péter Pulay, Géza Fogarasi et al. Journal of the American Chemical Society
  4. Convergence acceleration of iterative sequences. the case of scf iteration (1980)
    Péter Pulay Chemical Physics Letters
  5. Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields (1995)
    Guntram Rauhut, Péter Pulay The Journal of Physical Chemistry
  6. Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene (1983)
    Péter Pulay, Géza Fogarasi et al. Journal of the American Chemical Society
  7. Can (semi)local density functional theory account for the London dispersion forces? (1994)
    Sándor Kristyán, Péter Pulay Chemical Physics Letters
  8. The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces (1992)
    Géza Fogarasi, Xuefeng Zhou et al. Journal of the American Chemical Society
  9. Localizability of dynamic electron correlation (1983)
    Péter Pulay Chemical Physics Letters
  10. Local Treatment of Electron Correlation (1993)
    Svein Sæbø, Péter Pulay Annual Review of Physical Chemistry
  11. Direct Scaling of Primitive Valence Force Constants:  An Alternative Approach to Scaled Quantum Mechanical Force Fields (1998)
    Jon Baker, Andrzej A. Jarzęcki et al. The Journal of Physical Chemistry A
  12. Geometry optimization by direct inversion in the iterative subspace (1984)
    Pál Császár, Péter Pulay Journal of Molecular Structure
  13. Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory (1986)
    Péter Pulay et al. Theoretical Chemistry Accounts
  14. Fourth-order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method (1987)
    Svein Sæbø, Péter Pulay The Journal of Chemical Physics
  15. Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and a b i n i t i o quantum chemical information (1981)
    Péter Pulay, Géza Fogarasi et al. The Journal of Chemical Physics
  16. Local configuration interaction: An efficient approach for larger molecules (1985)
    Svein Sæbø, Péter Pulay Chemical Physics Letters

Immediate Impact

16 by Nobel laureates 4 from Science/Nature 261 standout
Sub-graph 1 of 9

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229 intermediate papers

Works of Péter Pulay being referenced

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
1983 Standout
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
1979 Standout
and 75 more

Author Peers

Author Last Decade Papers Cites
Péter Pulay 16311 9946 6486 10143 220 32.1k
Michel Dupuis 13230 5116 6202 7713 241 34.1k
Nicholas C. Handy 25329 11049 8282 8553 373 41.6k
Ernest R. Davidson 20047 6796 5872 6704 455 31.3k
Björn O. Roos 18714 5426 7375 5462 318 33.4k
Theresa L. Windus 12235 5000 5952 8395 129 29.9k
Fernando Bernardi 14408 6855 9908 8505 259 30.3k
Trygve Helgaker 18497 9539 5177 4525 322 26.1k
Leo Radom 16016 9285 8284 17070 533 36.9k
R. Ditchfield 9475 6618 5646 13016 74 31.1k
Kim K. Baldridge 9566 4236 5214 10584 234 26.4k

All Works

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