Peter Pulay

Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay: Quantum chemistry in parallel with PQS. Journal of Computational Chemistry 30(2): 317-335 (2009)

Jason Martin, Jon Baker, Peter Pulay: Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. Journal of Computational Chemistry 30(6): 881-883 (2009)

Alan R. Ford, Tomasz Janowski, Peter Pulay: Array files for computational chemistry: MP2 energies. Journal of Computational Chemistry 28(7): 1215-1220 (2007)

Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase: Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. Journal of Computational Chemistry 28(9): 1476-1484 (2007)

Kazuya Ishimura, Peter Pulay, Shigeru Nagase: New parallel algorithm for MP2 energy gradient calculations. Journal of Computational Chemistry 28(12): 2034-2042 (2007)

Jon Baker, Krzysztof Wolinski, Peter Pulay: Parallel DFT gradients using the Fourier Transform Coulomb method. Journal of Computational Chemistry 28(16): 2581-2588 (2007)

Kazuya Ishimura, Peter Pulay, Shigeru Nagase: A new parallel algorithm of MP2 energy calculations. Journal of Computational Chemistry 27(4): 407-413 (2006)

Peter Pulay, Svein Saebo, Massimo Malagoli, Jon Baker: Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules. Journal of Computational Chemistry 26(6): 599-605 (2005)

Alexander V. Mitin, Jon Baker, Krzysztof Wolinski, Peter Pulay: Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression. Journal of Computational Chemistry 24(2): 154-160 (2003)

Jon Baker, Peter Pulay: Assessment of the OLYP and O3LYP density functionals for first-row transition metals. Journal of Computational Chemistry 24(10): 1184-1191 (2003)

Yueyue Zhang, Amy W. Apon, Peter Pulay: Array Files for Out-of-Core Computations. PDPTA 2003: 191-200

Bing Wang, James F. Hinton, Peter Pulay: Accurate prediction of proton chemical shifts. II. Peptide analogues. Journal of Computational Chemistry 23(4): 492-497 (2002)

Jon Baker, Peter Pulay: An efficient parallel algorithm for the calculation of canonical MP2 energies. Journal of Computational Chemistry 23(12): 1150-1156 (2002)

Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay: Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. Journal of Computational Chemistry 22(16): 1887-1895 (2001)

Jon Baker, Peter Pulay: Efficient geometry optimization of molecular clusters. Journal of Computational Chemistry 21(1): 69-76 (2000)

Jon Baker, Peter Pulay: Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants. Journal of Computational Chemistry 19(10): 1187-1204 (1998)

Guntram Rauhut, Peter Pulay, Hans-Joachim Werner: Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. Journal of Computational Chemistry 19(11): 1241-1254 (1998)

Guntram Rauhut, Andrzej A. Jarzecki, Peter Pulay: Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. Journal of Computational Chemistry 18(4): 489-500 (1997)

Krzysztof Wolinski, Robert Haacke, James F. Hinton, Peter Pulay: Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization. Journal of Computational Chemistry 18(6): 816-825 (1997)

Frank Eckert, Peter Pulay, Hans-Joachim Werner: Ab initio geometry optimization for large molecules. Journal of Computational Chemistry 18(12): 1473-1483 (1997)