Peter Pulay

Publication Activity (10 Years)

Years Active: 1993-2009
Publications (10 Years): 0

Publications

Jason Martin, Jon Baker, Peter Pulay
Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. J. Comput. Chem. 30 (6) (2009)
Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay
Quantum chemistry in parallel with PQS. J. Comput. Chem. 30 (2) (2009)
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. J. Comput. Chem. 28 (9) (2007)
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
New parallel algorithm for MP2 energy gradient calculations. J. Comput. Chem. 28 (12) (2007)
Jon Baker, Krzysztof Wolinski, Peter Pulay
Parallel DFT gradients using the Fourier Transform Coulomb method. J. Comput. Chem. 28 (16) (2007)
Alan R. Ford, Tomasz Janowski, Peter Pulay
Array files for computational chemistry: MP2 energies. J. Comput. Chem. 28 (7) (2007)
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
A new parallel algorithm of MP2 energy calculations. J. Comput. Chem. 27 (4) (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. J. Comput. Chem. 26 (6) (2005)
Yueyue Zhang, Amy W. Apon, Peter Pulay
Array Files for Out-of-Core Computations. PDPTA (2003)
Jon Baker, Peter Pulay
Assessment of the OLYP and O3LYP density functionals for first-row transition metals. J. Comput. Chem. 24 (10) (2003)
Alexander V. Mitin, Jon Baker, Krzysztof Wolinski, Peter Pulay
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression. J. Comput. Chem. 24 (2) (2003)
Bing Wang, James F. Hinton, Peter Pulay
Accurate prediction of proton chemical shifts. II. Peptide analogues. J. Comput. Chem. 23 (4) (2002)
Jon Baker, Peter Pulay
An efficient parallel algorithm for the calculation of canonical MP2 energies. J. Comput. Chem. 23 (12) (2002)
Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. J. Comput. Chem. 22 (16) (2001)
Jon Baker, Peter Pulay
Efficient geometry optimization of molecular clusters. J. Comput. Chem. 21 (1) (2000)
Jon Baker, Peter Pulay
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants. J. Comput. Chem. 19 (10) (1998)
Guntram Rauhut, Peter Pulay, Hans-Joachim Werner
Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. J. Comput. Chem. 19 (11) (1998)
Frank Eckert, Peter Pulay, Hans-Joachim Werner
Ab initio geometry optimization for large molecules. J. Comput. Chem. 18 (12) (1997)
Guntram Rauhut, Andrzej A. Jarzecki, Peter Pulay
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. J. Comput. Chem. 18 (4) (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. J. Comput. Chem. 18 (6) (1997)
James W. Boughton, Peter Pulay
Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection. J. Comput. Chem. 14 (6) (1993)