Péter Pulay
This is a likely match — the affiliation was inferred from OpenAlex, ORCID, and web sources but has not been fully confirmed. Treat with appropriate caution.
Researcher
Also affiliated: University of Stuttgart (1968–1998); Eötvös Loránd University (1966–1987); Los Alamos National Laboratory (2002); University of Kaiserslautern (1978); University of California, Los Angeles (2004); University of Alabama (2006); German Cancer Research Center (1998–2000); Friedrich-Alexander-Universität Erlangen-Nürnberg (1989); Hong Kong University of Science and Technology (1999); Heidelberg University (1998–2000); Paul Scherrer Institute (2002); Institute of General and Inorganic Chemistry (1969); Research and Development for Silicates and Ceramics (1977); Central Research Institute (1975); Indiana University Bloomington (1999); Parallel Quantum Solutions (United States) (2002–2009); Institute for Technical Physics and Materials Science (1977); Institute for Molecular Science (2006); Cooper Institute (2021); Institute of Chemistry, Academia Sinica (2006); Resonance Research (United States) (2011); Palacký University Olomouc (2009); Comenius University Bratislava (2009); Hungarian Academy of Sciences (1966–2002); University of Tübingen (1994); The University of Texas at Austin (1977–1987); University of Hong Kong (1999)
Faculty Researcher
Research Areas
Biomedical Subjects
Links
Biography and Research Information
OverviewAI-generated summary
Péter Pulay's research has focused on the theoretical and computational aspects of quantum chemistry, particularly in the realm of molecular electronic structure and properties. His work has involved the development and application of sophisticated computational methods to study molecular behavior. He has investigated the calculation of molecular polarizabilities and polarization energy in electric fields, contributing to a more accurate understanding of how molecules interact with their environments.
Pulay's career has included significant academic appointments, notably as Distinguished Professor Emeritus at the University of Arkansas, Fayetteville. Prior to this, he held the Mildred B. Cooper Chair and the Roger B. Bost Distinguished Professor positions at the same institution. His earlier career involved roles at Eötvös L. University in Budapest, Hungary, and visiting professorships at institutions such as the University of California, Berkeley, and the University of Texas at Austin. His contributions to the field are reflected in a substantial publication record and a high citation count, with an h-index of 78.
His research interests have also encompassed the history of computational chemistry, particularly during the early computer age. This retrospective work highlights the evolution of theoretical methods and their implementation. Pulay's expertise spans areas such as computer simulation, molecular modeling, and the development of algorithms for chemical calculations.
Metrics
- h-index: 78
- Publications: 276
- Citations: 38,527
Selected Publications
-
Quantum chemistry at the Eötvös Loránd University (Budapest) at the early computer age, between 1962 and 1982 (2025)
-
Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field (2021)
-
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations (2020)
-
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems (2019)
-
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems (2018)
-
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method (2017)
-
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability (2016)
-
The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment (2016)
-
What Is the Price of Open-Source Software? (2015)
-
Selection of active spaces for multiconfigurational wavefunctions (2015)
-
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory (2013)
-
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes (2013)
-
A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene (2012)
-
Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities (2012)
-
Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer (2011)
Collaboration Network
Top Collaborators
- Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field