Peter Pulay

According to our database, Peter Pulay authored at least 21 papers between 1993 and 2009.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

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

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

2007

New parallel algorithm for MP2 energy gradient calculations.

Kazuya Ishimura, 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

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

Parallel DFT gradients using the Fourier Transform Coulomb method.

Jon Baker, Krzysztof Wolinski, Peter Pulay

J. Comput. Chem., 2007

2006

A new parallel algorithm of MP2 energy calculations.

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

J. Comput. Chem., 2006

2005

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

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

Assessment of the OLYP and O3LYP density functionals for first-row transition metals.

Jon Baker, Peter Pulay

J. Comput. Chem., 2003

Array Files for Out-of-Core Computations.

Yueyue Zhang, Amy W. Apon, Peter Pulay

Proceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications, 2003

2002

Accurate prediction of proton chemical shifts. II. Peptide analogues.

Bing Wang, James F. Hinton, Peter Pulay

J. Comput. Chem., 2002

An efficient parallel algorithm for the calculation of canonical MP2 energies.

Jon Baker, Peter Pulay

J. Comput. Chem., 2002

2001

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.

Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay

J. Comput. Chem., 2001

2000

Efficient geometry optimization of molecular clusters.

Jon Baker, Peter Pulay

J. Comput. Chem., 2000

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

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants.

Jon Baker, Peter Pulay

J. Comput. Chem., 1998

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

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan.

Guntram Rauhut, Andrzej A. Jarzecki, Peter Pulay

J. Comput. Chem., 1997

Ab initio geometry optimization for large molecules.

Frank Eckert, Peter Pulay, Hans-Joachim Werner

J. Comput. Chem., 1997

1993

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