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Peter Pulay Vis

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*2009
20EEJon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay: Quantum chemistry in parallel with PQS. Journal of Computational Chemistry 30(2): 317-335 (2009)
19EEJason Martin, Jon Baker, Peter Pulay: Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. Journal of Computational Chemistry 30(6): 881-883 (2009)
2007
18EEKazuya Ishimura, Peter Pulay, Shigeru Nagase: New parallel algorithm for MP2 energy gradient calculations. Journal of Computational Chemistry 28(12): 2034-2042 (2007)
17EEJon Baker, Krzysztof Wolinski, Peter Pulay: Parallel DFT gradients using the Fourier Transform Coulomb method. Journal of Computational Chemistry 28(16): 2581-2588 (2007)
16EEAlan R. Ford, Tomasz Janowski, Peter Pulay: Array files for computational chemistry: MP2 energies. Journal of Computational Chemistry 28(7): 1215-1220 (2007)
15EEDmitri 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. Journal of Computational Chemistry 28(9): 1476-1484 (2007)
2006
14EEKazuya Ishimura, Peter Pulay, Shigeru Nagase: A new parallel algorithm of MP2 energy calculations. Journal of Computational Chemistry 27(4): 407-413 (2006)
2005
13EEPeter 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. Journal of Computational Chemistry 26(6): 599-605 (2005)
2003
12 Yueyue Zhang, Amy W. Apon, Peter Pulay: Array Files for Out-of-Core Computations. PDPTA 2003: 191-200
11EEJon Baker, Peter Pulay: Assessment of the OLYP and O3LYP density functionals for first-row transition metals. Journal of Computational Chemistry 24(10): 1184-1191 (2003)
10EEAlexander V. Mitin, Jon Baker, Krzysztof Wolinski, Peter Pulay: Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression. Journal of Computational Chemistry 24(2): 154-160 (2003)
2002
9EEJon Baker, Peter Pulay: An efficient parallel algorithm for the calculation of canonical MP2 energies. Journal of Computational Chemistry 23(12): 1150-1156 (2002)
8EEBing Wang, James F. Hinton, Peter Pulay: Accurate prediction of proton chemical shifts. II. Peptide analogues. Journal of Computational Chemistry 23(4): 492-497 (2002)
2001
7EEBing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay: Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. Journal of Computational Chemistry 22(16): 1887-1895 (2001)
2000
6EEJon Baker, Peter Pulay: Efficient geometry optimization of molecular clusters. Journal of Computational Chemistry 21(1): 69-76 (2000)
1998
5EEJon Baker, Peter Pulay: Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants. Journal of Computational Chemistry 19(10): 1187-1204 (1998)
4EEGuntram Rauhut, Peter Pulay, Hans-Joachim Werner: Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. Journal of Computational Chemistry 19(11): 1241-1254 (1998)
1997
3EEFrank Eckert, Peter Pulay, Hans-Joachim Werner: Ab initio geometry optimization for large molecules. Journal of Computational Chemistry 18(12): 1473-1483 (1997)
2EEGuntram Rauhut, Andrzej A. Jarzecki, Peter Pulay: Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. Journal of Computational Chemistry 18(4): 489-500 (1997)
1EEKrzysztof 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. Journal of Computational Chemistry 18(6): 816-825 (1997)

Coauthor Index

1Amy W. Apon [12]
2Jon Baker [5] [6] [9] [10] [11] [13] [17] [19] [20]
3Frank Eckert [3]
4Dmitri G. Fedorov [15]
5Ulrich Fleischer [7]
6Alan R. Ford [16]
7Robert Haacke [1]
8James F. Hinton [1] [7] [8]
9Toyokazu Ishida [15]
10Kazuya Ishimura [14] [15] [18]
11Tomasz Janowski [16] [20]
12Andrzej A. Jarzecki [2]
13Don Kinghorn [20]
14Kazuo Kitaura [15]
15Gábor Magyarfalvi [20]
16Massimo Malagoli [13] [20]
17Jason Martin [19]
18Alexander V. Mitin [10]
19Shigeru Nagase [14] [15] [18]
20Guntram Rauhut [2] [4]
21Svein Saebo [13] [20]
22Bing Wang [7] [8]
23Hans-Joachim Werner [3] [4]
24Krzysztof Wolinski [1] [10] [17] [20]
25Pawel Wolinski [20]
26Yueyue Zhang [12]

Colors in the list of coauthors

Copyright © Tue Nov 3 08:52:44 2009 by Michael Ley (ley@uni-trier.de)