Peter Pulay

21 papers Misc 1Journal 20
YearRankTypeTitle / Venue / Authors
2009 J jnl
Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes.
J. Comput. Chem.
Jason Martin, Jon Baker, Peter Pulay
2009 J jnl
Quantum chemistry in parallel with PQS.
J. Comput. Chem.
Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay
2007 J jnl
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
J. Comput. Chem.
Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase
2007 J jnl
Array files for computational chemistry: MP2 energies.
J. Comput. Chem.
Alan R. Ford, Tomasz Janowski, Peter Pulay
2007 J jnl
New parallel algorithm for MP2 energy gradient calculations.
J. Comput. Chem.
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
2007 J jnl
Parallel DFT gradients using the Fourier Transform Coulomb method.
J. Comput. Chem.
Jon Baker, Krzysztof Wolinski, Peter Pulay
2006 J jnl
A new parallel algorithm of MP2 energy calculations.
J. Comput. Chem.
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
2005 J jnl
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules.
J. Comput. Chem.
Peter Pulay, Svein Saebo, Massimo Malagoli, Jon Baker
2003 Misc conf
Array Files for Out-of-Core Computations.
PDPTA
Yueyue Zhang, Amy W. Apon, Peter Pulay
2003 J jnl
Assessment of the OLYP and O3LYP density functionals for first-row transition metals.
J. Comput. Chem.
Jon Baker, Peter Pulay
2003 J jnl
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression.
J. Comput. Chem.
Alexander V. Mitin, Jon Baker, Krzysztof Wolinski, Peter Pulay
2002 J jnl
Accurate prediction of proton chemical shifts. II. Peptide analogues.
J. Comput. Chem.
Bing Wang, James F. Hinton, Peter Pulay
2002 J jnl
An efficient parallel algorithm for the calculation of canonical MP2 energies.
J. Comput. Chem.
Jon Baker, Peter Pulay
2001 J jnl
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.
J. Comput. Chem.
Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay
2000 J jnl
Efficient geometry optimization of molecular clusters.
J. Comput. Chem.
Jon Baker, Peter Pulay
1998 J jnl
Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations.
J. Comput. Chem.
Guntram Rauhut, Peter Pulay, Hans-Joachim Werner
1998 J jnl
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants.
J. Comput. Chem.
Jon Baker, Peter Pulay
1997 J jnl
Ab initio geometry optimization for large molecules.
J. Comput. Chem.
Frank Eckert, Peter Pulay, Hans-Joachim Werner
1997 J jnl
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan.
J. Comput. Chem.
Guntram Rauhut, Andrzej A. Jarzecki, Peter Pulay
1997 J jnl
Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization.
J. Comput. Chem.
Krzysztof Wolinski, Robert Haacke, James F. Hinton, Peter Pulay
1993 J jnl
Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection.
J. Comput. Chem.
James W. Boughton, Peter Pulay