Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection. - James W. Boughton; Peter Pulay (J. Comput. Chem., 1993)

Ab initio geometry optimization for large molecules. - Frank Eckert; Peter Pulay; Hans-Joachim Werner (J. Comput. Chem., 1997)

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. - Guntram Rauhut; Andrzej A. Jarzecki; Peter Pulay (J. Comput. Chem., 1997)

Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization. - Krzysztof Wolinski; Robert Haacke; James F. Hinton; Peter Pulay (J. Comput. Chem., 1997)

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants. - Jon Baker; Peter Pulay (J. Comput. Chem., 1998)

Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. - Guntram Rauhut; Peter Pulay; Hans-Joachim Werner (J. Comput. Chem., 1998)

Efficient geometry optimization of molecular clusters. - Jon Baker; Peter Pulay (J. Comput. Chem., 2000)

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. - Bing Wang; Ulrich Fleischer; James F. Hinton; Peter Pulay (J. Comput. Chem., 2001)

An efficient parallel algorithm for the calculation of canonical MP2 energies. - Jon Baker; Peter Pulay (J. Comput. Chem., 2002)

Accurate prediction of proton chemical shifts. II. Peptide analogues. - Bing Wang; James F. Hinton; Peter Pulay (J. Comput. Chem., 2002)

Array Files for Out-of-Core Computations. - Yueyue Zhang; Amy W. Apon; Peter Pulay (PDPTA, 2003)

Assessment of the OLYP and O3LYP density functionals for first-row transition metals. - Jon Baker; Peter Pulay (J. Comput. Chem., 2003)

Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression. - Alexander V. Mitin; Jon Baker; Krzysztof Wolinski; Peter Pulay (J. Comput. Chem., 2003)

Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules. - Peter Pulay; Svein Saebo; Massimo Malagoli; Jon Baker (J. Comput. Chem., 2005)

A new parallel algorithm of MP2 energy calculations. - Kazuya Ishimura; Peter Pulay; Shigeru Nagase (J. Comput. Chem., 2006)

Parallel DFT gradients using the Fourier Transform Coulomb method. - Jon Baker; Krzysztof Wolinski; Peter Pulay (J. Comput. Chem., 2007)

Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. - Dmitri G. Fedorov; Kazuya Ishimura; Toyokazu Ishida; Kazuo Kitaura; Peter Pulay; Shigeru Nagase (J. Comput. Chem., 2007)

Array files for computational chemistry: MP2 energies. - Alan R. Ford; Tomasz Janowski; Peter Pulay (J. Comput. Chem., 2007)

New parallel algorithm for MP2 energy gradient calculations. - Kazuya Ishimura; Peter Pulay; Shigeru Nagase (J. Comput. Chem., 2007)

Quantum chemistry in parallel with PQS. - Jon Baker; Krzysztof Wolinski; Massimo Malagoli; Don Kinghorn; Pawel Wolinski; Gábor Magyarfalvi; Svein Saebo; Tomasz Janowski; Peter Pulay (J. Comput. Chem., 2009)

Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. - Jason Martin; Jon Baker; Peter Pulay (J. Comput. Chem., 2009)