Pulay, Peter - University of Arkansas-Fayetteville

个人简介

Eötvös L. University, Budapest, Diploma (M.S.) in Chemistry, 1963 University of Stuttgart, Germany, Ph.D., 1970 Awards Award of the Hungarian Academy of Sciences, 1979 Medal of the International Academy of Quantum Molecular Sciences, 1982 Citation Classic, Current Contents, May 2, 1988 Burlington Northern Research Award, University of Arkansas, 1989 Elected Member, International Academy of Quantum Molecular Sciences, 1990 Haliburton Research Award, University of Arkansas, 1990 Alumni Research Award, University of Arkansas, 1991 Elected Foreign Member, Hungarian Academy of Sciences, 1993 National Science Foundation Creativity Award, 1993-97 Board of Directors, International Society for Theoretical Chemical Physics, 1994 Alexander Von Humboldt Senior Scientist Award, 1995 Work cited in the background material of the Royal Swedish Academy of Sciences in connection with the 1998 Nobel prize in chemistry Honorary doctorate, Eötvös L. University, Budapest, May 2001 1969 paper is reprinted as “Landmark Papers in Molecular Physics,” 2002 2003 Schrödinger Medal, World Association of Theoretically Oriented Chemists 2003 Southwest American Chemical Society Award 2004 Current Trends in Computational Chemistry symposium dedicated to P. Pulay. Elected a Fellow of the AAAS (2005) Elected Corresponding Member of the European Academy of Sciences, Arts and Letters, 2010

研究领域

Molecular electronic structure methods; theory of infrared, raman and NMR spectra, parallet computing of molecular electronic structure.

近期论文

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S. Zhang, J. Baker, P. Pulay, A reliable and efficient first principles-based method for predicting pKa value. 1. Methodology, J. Phys. Chem. A 2010, 114, 425-431. S. Zhang, J. Baker, P. Pulay, A reliable and efficient first principles-based method for predicting pKa value. 2.Organic Acids, J. Phys. Chem. A 2010, 114, 432-442. T. Janowski, A. R. Ford, P. Pulay, Accurate correlated calculation of the intermolecular potential surface in the coronene dimer, Mol. Phys. 2010, 108, 249-257 (invited, Hirao volume). K. M. Langner, T. Janowski, Tomasz; R. W. Gora, P. Dziekonski, W. A.; Sokalski, P. Pulay, The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State, J. Chem. Theory Comput. 2011, 7, 2600-2609. T. Janowski,P. Pulay, A. A. Karunarathna, A. Sygula, S. Saebo, Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer, Chem. Phys. Lett. 2011, 512, 155-160. P. Pulay, A perspective on the CAS-PT2 method, Intern. J. Quantum Chem. 2011, 111, 3273-3279. Baker, J.; Janowski, T.; Wolinski, K.; Pulay, P. “Recent Developments in PQS”, Wiley Interdisciplinary Reviews: Computational Molecular Science, WIREs Comput Mol Sci 2012, 2, 63-72 DOI: 10.1002/wcms.80. Pulay, P. “Plane-wave Based Low-Scaling Electronic Structure Methods for molecules”, In Zalesny, R.; Papadopoulos, M. G.; Mezey, P. G.; Leszczynski, J. (eds.), Linear-Scaling Techniques in Computational Chemistry and Physics, 2011, DOI 10.1007/978-90-481-2853-2_1, Springer Dordrecht, Heidelberg, London, New York, pp. 1-16. Janowski, T.; Pulay, P. “A Benchmark Quantum Chemical Study of the Stacking Interaction between Larger Polycondensed Aromatic Hydrocarbons”, Theor. Chem. Acc. 2011, 130, 419-427 (invited, Nagase volume). Magyarfalvi, G; Wolinski, K.; Hinton, J.; Pulay, P., “Shielding Calculations: GIAO Methods”, in Encyclopedia of Magnetic Resonance, Wiley, 2012, 8, 4412-4417, Online DOI: 10.1002/9780470034590.emrstm0501.pub2, Online ISBN: 9780470034590. Baker, J.; Janowski, T.; Wolinski, K.; Pulay, P. “Recent Developments in the PQS Program”, Wiley interdisciplinary Reviews: Computational Molecular Science 2012, 2, 63-72. Janowski, T.; Wolinski, K.; Pulay, P. "Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities", Chem. Phys. Lett. 2012, 530, 1-9. doi:10.1016/j.cplett.2012.01.008. Janowski, T.; Pulay, P. A Benchmark Comparison of s/s and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronenene and Perhydrocoronene, J. Am. Chem. Soc. 2012, 134, 17520-17525. Sedlak, R.; Janowski, T.; Pitonak, M.; Rezac, J.; Pulay, P.; Hobza, P. Accuracy of Quantum Chemical Methods for large noncovalent Complexes, J. Chem. Theory Comput. 2013, 9, 3364-3374. Pulay, P. Analytical derivatives, forces, force constants, and related response properties in electronic structure theory, Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 169-181. J. Baker, K. Wolinski, M. Malagoli, and P. Pulay, Parallel Implementation of Hartree-Fock and Density Functional Theory Analytical Second Derivatives, Mol. Phys. 102, 2475 (2004). P. Pulay, M. Malagoli and J. Baker, Accuracy and Efficiency of Atomic Basis Set Methods versus Plane Wave Calculations with Ultrasoft Pseudopotentials for DNA Base Molecules, J. Comput. Chem. 26, 599- (2005). P. Pulay, E. M. Scherer, P. C. A. Van Der Wel and R. E. Koeppe , II, Importance of Tensor Asymmetry for the Analysis of 2H NMR Spectra from Deuterated Aromatic Rings, J. Am. Chem. Soc., 127, 17488-17493, (2005). K. Ishimura, P. Pulay and S. Nagase, A New Parallel Algorithm of MP2 Energy Calculations, J. Comput. Chem., 27, 407-413 (2006). Z. Slanina, P. Pulay, S. Nagase, .H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional, J. Chem. Theory Comp. 2, 782-85 (2006).