Peter Pulay

Research.com Recognitions

• 2005 - Fellow of the American Association for the Advancement of Science (AAAS)

Overview

Best Publications

• Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

  Krzysztof Wolinski;James F. Hinton;Peter Pulay

  10302
  Citations

• Convergence acceleration of iterative sequences. the case of scf iteration

  Péter Pulay

  3401
  Citations

• Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules

  P. Pulay

  3366
  Citations

• Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

  Guntram Rauhut;Peter Pulay

  2744
  Citations

• SYSTEMATIC AB INITIO GRADIENT CALCULATION OF MOLECULAR GEOMETRIES, FORCE CONSTANTS, AND DIPOLE MOMENT DERIVATIVES

  P. Pulay;G. Fogarasi;F. Pang;J. E. Boggs

  2512
  Citations

• 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

  Peter Pulay;Geza Fogarasi;Gabor Pongor;James E. Boggs

  2195
  Citations

• CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES

  Sándor Kristyán;Péter Pulay

  1483
  Citations

• Localizability of dynamic electron correlation

  Peter Pulay

  1196
  Citations

• The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

  Geza Fogarasi;Xuefeng Zhou;Patterson W. Taylor;Peter Pulay

  1108
  Citations

• Geometry optimization by direct inversion in the iterative subspace

  Pál Császár;Péter Pulay

  758
  Citations

• Orbital-invariant formulation and second-order gradient evaluation in MOller-Plesset perturbation theory

  Peter Pulay;Svein Saebø

  676
  Citations

• Local Treatment of Electron Correlation

  Unknown

  654
  Citations

• Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method

  Svein Saebo;Peter Pulay

  650
  Citations

• Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields

  Jon Baker;and Andrzej A. Jarzecki;Peter Pulay

  631
  Citations

• Local configuration interaction: An efficient approach for larger molecules

  Svein Sæbø;Peter Pulay

  523
  Citations

• Ligand Redox Effects in the Synthesis, Electronic Structure, and Reactivity of an Alkyl−Alkyl Cross-Coupling Catalyst

  Gavin D. Jones;Jason L. Martin;Chris Mcfarland;Olivia R. Allen

  510
  Citations

• Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection

  James W. Boughton;Peter Pulay

  430
  Citations

• Geometry optimization in redundant internal coordinates

  P. Pulay;G. Fogarasi

  425
  Citations

• High accuracy benchmark calculations on the benzene dimer potential energy surface

  Tomasz Janowski;Peter Pulay

  400
  Citations

• An efficient ab initio gradient program

  Péter Pulay

  398
  Citations

• The local correlation treatment. II. Implementation and tests

  Svein Saebo;Peter Pulay

  373
  Citations