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Peter Pulay

Affiliations: 
University of Arkansas, Fayetteville, Fayetteville, AR, United States 
Area:
Physical Chemistry, Computer Science
Website:
https://iaqms.org/members/pulay.php
Google:
"Peter Pulay"
Bio:

https://pulay.hosted.uark.edu/vita.htm
DOI: 10.1080/00268970701584089
http://www.genealogy-theochem.de/view.php?id=121
https://books.google.com/books?id=lsPlBAAAQBAJ&lpg=PP1&pg=PA94#v=onepage&q&f=false

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Parents

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Josef Goubeau grad student 1970 Universität Stuttgart (Chemistry Tree)
Heinzwerner Preuß grad student 1970 Universität Stuttgart (Chemistry Tree)
 (Ab Initio-Berechnung von Kraftkonstanten und Gleichgewichtskonfigurationen mit Anwendung auf die Moleküle HF, H2O, NH3, CH4 und BH4-)

Children

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Zhigang Ni grad student University of Arkansas (Chemistry Tree)
Tracy Hamilton grad student 1987 University of Arkansas (Chemistry Tree)
Irina Diaz-Acosta grad student 2001 University of Arkansas
Anthony Chuma grad student 2005 University of Arkansas
Alan R. Ford grad student 2005 University of Arkansas

Collaborators

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Jon Baker collaborator University of Arkansas, Fayetteville (Neurotree)
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Publications

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Ni Z, Wang Y, Li W, et al. (2019) Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and its Application to Geometry Optimizations of Large Systems. Journal of Chemical Theory and Computation
Wang Q, Zou J, Xu E, et al. (2018) Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems. Journal of Chemical Theory and Computation
Yuan D, Li Y, Ni Z, et al. (2017) Benchmark relative energies for large water clusters with the generalized energy-based fragmentation method. Journal of Chemical Theory and Computation
Ni Z, Wolinski K, Pulay P. (2016) Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory. The Journal of Physical Chemistry. A
Tóth Z, Pulay P. (2016) Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability. The Journal of Chemical Physics. 145: 164102
Borowski P, Gac W, Pulay P, et al. (2016) The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment New Journal of Chemistry. 40: 7663-7670
Janowski T, Wolinski K, Pulay P. (2016) Efficient calculation of the density response function from generalized polarizabilities Theoretical Chemistry Accounts. 135: 1-6
Keller S, Boguslawski K, Janowski T, et al. (2015) Selection of active spaces for multiconfigurational wavefunctions. The Journal of Chemical Physics. 142: 244104
Pulay P. (2014) Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 169-181
Sedlak R, Janowski T, Pitoňák M, et al. (2013) The accuracy of quantum chemical methods for large noncovalent complexes. Journal of Chemical Theory and Computation. 9: 3364-3374
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