Péter Pulay
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Also affiliated: University of Stuttgart (1968–1998); Eötvös Loránd University (1966–1998); Los Alamos National Laboratory (2002); University of Kaiserslautern (1978); University of California, Los Angeles (2004); University of Alabama (2006); Maria Curie-Skłodowska University (1993); German Cancer Research Center (1998–2000); Friedrich-Alexander-Universität Erlangen-Nürnberg (1989); Hong Kong University of Science and Technology (1999); Princeton University (1999); Czech Academy of Sciences (2009); Paul Scherrer Institute (2002); Budapest University of Technology and Economics (1977); John Wiley & Sons (Germany) (2011); Indiana University Bloomington (1999); Parallel Quantum Solutions (United States) (2002–2009); Steacie Institute for Molecular Sciences (1999); Institute for Molecular Science (2006); Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry (2009); Institute of Chemistry, Academia Sinica (2006); National Research Council Canada (1999); Indiana University (1999); Palacký University Olomouc (2009); Comenius University Bratislava (2009); Hungarian Academy of Sciences (1966–2002); University of Tübingen (1994); Academia Sinica (2006); The University of Texas at Austin (1977–1987)
Research Areas
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Biography and Research Information
OverviewAI-generated summary
Péter Pulay's research focuses on the development and application of computational methods for studying molecular properties. He has investigated <i>ab initio</i> calculations of molecular geometries, force constants, and dipole moment derivatives, often employing systematic gradient calculations and efficient optimization techniques. His work includes the development of transferable scaling factors for density functional derived vibrational force fields and the combination of theoretical and experimental data to obtain reliable harmonic force constants.
Pulay has also explored the implementation of advanced computational methods, such as the gauge-independent atomic orbital (GIAO) method for nuclear magnetic resonance (NMR) chemical shift calculations and the acceleration of convergence in iterative sequences, particularly for self-consistent field (SCF) iterations. His research has examined the ability of semi-local density functional theory to account for London dispersion forces. He holds the designation of Distinguished Professor Emeritus at the University of Arkansas, Fayetteville, and has a scholarly record including 276 publications and over 38,000 citations.
Metrics
- h-index: 79
- Publications: 276
- Citations: 38,649
Selected Publications
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Quantum chemistry at the Eötvös Loránd University (Budapest) at the early computer age, between 1962 and 1982 (2025)
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Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field (2021)
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Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations (2020)
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Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems (2019)
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Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems (2018)
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Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method (2017)
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Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability (2016)
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The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment (2016)
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What Is the Price of Open-Source Software? (2015)
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Selection of active spaces for multiconfigurational wavefunctions (2015)
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Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory (2013)
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Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes (2013)
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A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene (2012)
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Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities (2012)
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Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer (2011)
Collaboration Network
Top Collaborators
- Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
- An improved 6-31G* basis set for first-row transition metals
- Assessment of the Handy–Cohen optimized exchange density functional for organic reactions
- Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I
- Quantum chemistry in parallel with PQS
Showing 5 of 20 shared publications
- Generalized Mo/ller–Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions
- Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals
- Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory
- Quantum chemistry in parallel with PQS
- Second-order Møller–Plesset calculations with dual basis sets
Showing 5 of 17 shared publications
- Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
- High accuracy benchmark calculations on the benzene dimer potential energy surface
- Selection of active spaces for multiconfigurational wavefunctions
- Quantum chemistry in parallel with PQS
- A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene
Showing 5 of 14 shared publications
- Fourth-order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method
- Local configuration interaction: An efficient approach for larger molecules
- The local correlation treatment. II. Implementation and tests
- Efficient elimination of basis set superposition errors by the local correlation method: Accurate <i>ab initio</i> studies of the water dimer
- An efficient reformulation of the closed-shell self-consistent electron pair theory
Showing 5 of 14 shared publications
- The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
- Geometry optimization in redundant internal coordinates
- Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine
- Fock matrix dynamics
- Ab initio prediction of vibrational spectra: A database approach
Showing 5 of 12 shared publications
- Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization
- Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part II
- Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons
- Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application
- C−H···O Hydrogen Bond between <i>N</i>-Methyl Maleimide and Dimethyl Sulfoxide: A Combined NMR and Ab Initio Study
Showing 5 of 8 shared publications
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. 1. Scaled Quantum Mechanical Results and Comparison with Empirical Force Field
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. 2. Comparison with Nonresonance Raman Data
- Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results
- Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins
- An accurate in-plane force field for porphine. A scaled quantum mechanical study
Showing 5 of 8 shared publications
- Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine
- A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3
- Vibrational energy levels of hydrogen cyanide
- Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene
- Vibrational energy levels of methyl fluoride
Showing 5 of 7 shared publications
- Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals
- Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results
- Integral transformation with low-order scaling for large local second-order M�ller-Plesset calculations
- Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan
- Modeling localized electron pair correlation energies
Showing 5 of 6 shared publications
- The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
- Structure and fundamental vibrations of phenoxyl radical
- Ab initio prediction of vibrational spectra: A database approach
- <i>Ab</i> <i>initio</i> study of the geometry, stretching, vibrations, and assignment of the observed frequencies of the ground state C6H (hexatriynyl) radical
- Building a database of force constants based on scaled ab initio (SQM) results. I. Chlorobenzenes
Showing 5 of 6 shared publications
- Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. 1. Scaled Quantum Mechanical Results and Comparison with Empirical Force Field
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. 2. Comparison with Nonresonance Raman Data
- Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins
- The inner-hydrogen migration in free base porphyrin
Showing 5 of 6 shared publications
- Ab initio geometry optimization for large molecules
- Integral transformation with low-order scaling for large local second-order M�ller-Plesset calculations
- What Is the Price of Open-Source Software?
- Ab initio geometry optimization for large molecules
- Quantum chemistry in parallel with PQS
- Assessment of density functional methods for nuclear magnetic resonance shielding calculations
- Basis set and correlation effects in the calculation of selenium NMR shieldings
- Chemical shift anisotropies in silicon containing three-membered rings. An ab initio study
- Structure and fundamental vibrations of phenoxyl radical
- Effect of nondynamical electron correlation on the geometries of conjugated .pi.-systems
- <i>Ab</i> <i>initio</i> study of the geometry, stretching, vibrations, and assignment of the observed frequencies of the ground state C6H (hexatriynyl) radical
- Building a database of force constants based on scaled ab initio (SQM) results. I. Chlorobenzenes
- Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons
- The 7‐Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure
- Das 7‐Norbornadienyl‐Kation: die NMR/IGLO‐Bestätigung seiner mit ab‐initio‐Methoden berechneten Struktur
- Raman spectrum of coronene: a scaled quantum mechanical force field study