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2000 – 2009
- 2009
[j20]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): 317-335 (2009)- [j19]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): 881-883 (2009) - 2007
- [j18]Alan R. Ford, Tomasz Janowski, Peter Pulay:
Array files for computational chemistry: MP2 energies. J. Comput. Chem. 28(7): 1215-1220 (2007) - [j17]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): 1476-1484 (2007) - [j16]Kazuya Ishimura, Peter Pulay, Shigeru Nagase:
New parallel algorithm for MP2 energy gradient calculations. J. Comput. Chem. 28(12): 2034-2042 (2007) - [j15]Jon Baker, Krzysztof Wolinski, Peter Pulay:
Parallel DFT gradients using the Fourier Transform Coulomb method. J. Comput. Chem. 28(16): 2581-2588 (2007) - 2006
- [j14]Kazuya Ishimura, Peter Pulay, Shigeru Nagase:
A new parallel algorithm of MP2 energy calculations. J. Comput. Chem. 27(4): 407-413 (2006) - 2005
- [j13]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): 599-605 (2005) - 2003
- [j12]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): 154-160 (2003) - [j11]Jon Baker, Peter Pulay:
Assessment of the OLYP and O3LYP density functionals for first-row transition metals. J. Comput. Chem. 24(10): 1184-1191 (2003) - [c1]Yueyue Zhang, Amy W. Apon, Peter Pulay:
Array Files for Out-of-Core Computations. PDPTA 2003: 191-200 - 2002
- [j10]Bing Wang, James F. Hinton, Peter Pulay:
Accurate prediction of proton chemical shifts. II. Peptide analogues. J. Comput. Chem. 23(4): 492-497 (2002) - [j9]Jon Baker, Peter Pulay:
An efficient parallel algorithm for the calculation of canonical MP2 energies. J. Comput. Chem. 23(12): 1150-1156 (2002) - 2001
- [j8]Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay:
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. J. Comput. Chem. 22(16): 1887-1895 (2001) - 2000
- [j7]Jon Baker, Peter Pulay:
Efficient geometry optimization of molecular clusters. J. Comput. Chem. 21(1): 69-76 (2000)
1990 – 1999
- 1998
- [j6]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): 1187-1204 (1998) - [j5]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): 1241-1254 (1998) - 1997
- [j4]Guntram Rauhut, Andrzej A. Jarzecki, Peter Pulay:
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. J. Comput. Chem. 18(4): 489-500 (1997) - [j3]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): 816-825 (1997) - [j2]Frank Eckert, Peter Pulay, Hans-Joachim Werner:
Ab initio geometry optimization for large molecules. J. Comput. Chem. 18(12): 1473-1483 (1997) - 1993
- [j1]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): 736-740 (1993)
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