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ORCIDBibTeX records: Peter Pulay
@article{DBLP:journals/jcc/BakerWMKWMSJP09,
author = {Jon Baker and
Krzysztof Wolinski and
Massimo Malagoli and
Don Kinghorn and
Pawel Wolinski and
G{\'{a}}bor Magyarfalvi and
Svein Saebo and
Tomasz Janowski and
Peter Pulay},
title = {Quantum chemistry in parallel with {PQS}},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {317--335},
year = {2009},
url = {https://doi.org/10.1002/jcc.21052},
doi = {10.1002/JCC.21052},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerWMKWMSJP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MartinBP09,
author = {Jason Martin and
Jon Baker and
Peter Pulay},
title = {Comments on the molecular geometry of ferrocene: The dangers of using
quantum chemistry programs as black boxes},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {881--883},
year = {2009},
url = {https://doi.org/10.1002/jcc.21106},
doi = {10.1002/JCC.21106},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MartinBP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FordJP07,
author = {Alan R. Ford and
Tomasz Janowski and
Peter Pulay},
title = {Array files for computational chemistry: {MP2} energies},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1215--1220},
year = {2007},
url = {https://doi.org/10.1002/jcc.20630},
doi = {10.1002/JCC.20630},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FordJP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FedorovIIKPN07,
author = {Dmitri G. Fedorov and
Kazuya Ishimura and
Toyokazu Ishida and
Kazuo Kitaura and
Peter Pulay and
Shigeru Nagase},
title = {Accuracy of the three-body fragment molecular orbital method applied
to M{\o}ller-Plesset perturbation theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1476--1484},
year = {2007},
url = {https://doi.org/10.1002/jcc.20645},
doi = {10.1002/JCC.20645},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FedorovIIKPN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshimuraPN07,
author = {Kazuya Ishimura and
Peter Pulay and
Shigeru Nagase},
title = {New parallel algorithm for {MP2} energy gradient calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2034--2042},
year = {2007},
url = {https://doi.org/10.1002/jcc.20731},
doi = {10.1002/JCC.20731},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/IshimuraPN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerWP07,
author = {Jon Baker and
Krzysztof Wolinski and
Peter Pulay},
title = {Parallel {DFT} gradients using the Fourier Transform Coulomb method},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2581--2588},
year = {2007},
url = {https://doi.org/10.1002/jcc.20765},
doi = {10.1002/JCC.20765},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerWP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshimuraPN06,
author = {Kazuya Ishimura and
Peter Pulay and
Shigeru Nagase},
title = {A new parallel algorithm of {MP2} energy calculations},
journal = {J. Comput. Chem.},
volume = {27},
number = {4},
pages = {407--413},
year = {2006},
url = {https://doi.org/10.1002/jcc.20348},
doi = {10.1002/JCC.20348},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/IshimuraPN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PulaySMB05,
author = {Peter Pulay and
Svein Saebo and
Massimo Malagoli and
Jon Baker},
title = {Accuracy and efficiency of atomic basis set methods versus plane wave
calculations with ultrasoft pseudopotentials for {DNA} base molecules},
journal = {J. Comput. Chem.},
volume = {26},
number = {6},
pages = {599--605},
year = {2005},
url = {https://doi.org/10.1002/jcc.20196},
doi = {10.1002/JCC.20196},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PulaySMB05.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MitinBWP03,
author = {Alexander V. Mitin and
Jon Baker and
Krzysztof Wolinski and
Peter Pulay},
title = {Parallel stored-integral and semidirect Hartree-Fock and {DFT} methods
with data compression},
journal = {J. Comput. Chem.},
volume = {24},
number = {2},
pages = {154--160},
year = {2003},
url = {https://doi.org/10.1002/jcc.10152},
doi = {10.1002/JCC.10152},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MitinBWP03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP03,
author = {Jon Baker and
Peter Pulay},
title = {Assessment of the {OLYP} and {O3LYP} density functionals for first-row
transition metals},
journal = {J. Comput. Chem.},
volume = {24},
number = {10},
pages = {1184--1191},
year = {2003},
url = {https://doi.org/10.1002/jcc.10280},
doi = {10.1002/JCC.10280},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/pdpta/ZhangAP03,
author = {Yueyue Zhang and
Amy W. Apon and
Peter Pulay},
editor = {Hamid R. Arabnia and
Youngsong Mun},
title = {Array Files for Out-of-Core Computations},
booktitle = {Proceedings of the International Conference on Parallel and Distributed
Processing Techniques and Applications, {PDPTA} '03, June 23 - 26,
2003, Las Vegas, Nevada, USA, Volume 1},
pages = {191--200},
publisher = {{CSREA} Press},
year = {2003},
timestamp = {Fri, 05 Dec 2003 09:24:11 +0100},
biburl = {https://dblp.org/rec/conf/pdpta/ZhangAP03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangHP02,
author = {Bing Wang and
James F. Hinton and
Peter Pulay},
title = {Accurate prediction of proton chemical shifts. {II.} Peptide analogues},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {492--497},
year = {2002},
url = {https://doi.org/10.1002/jcc.10044},
doi = {10.1002/JCC.10044},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangHP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP02,
author = {Jon Baker and
Peter Pulay},
title = {An efficient parallel algorithm for the calculation of canonical {MP2}
energies},
journal = {J. Comput. Chem.},
volume = {23},
number = {12},
pages = {1150--1156},
year = {2002},
url = {https://doi.org/10.1002/jcc.10071},
doi = {10.1002/JCC.10071},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangFHP01,
author = {Bing Wang and
Ulrich Fleischer and
James F. Hinton and
Peter Pulay},
title = {Accurate prediction of proton chemical shifts. I. Substituted aromatic
hydrocarbons},
journal = {J. Comput. Chem.},
volume = {22},
number = {16},
pages = {1887--1895},
year = {2001},
url = {https://doi.org/10.1002/jcc.1139},
doi = {10.1002/JCC.1139},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangFHP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP00,
author = {Jon Baker and
Peter Pulay},
title = {Efficient geometry optimization of molecular clusters},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {69--76},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\&\#60;69::AID-JCC8\&\#62;3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\&\#60;69::AID-JCC8\&\#62;3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP98,
author = {Jon Baker and
Peter Pulay},
title = {Predicting the vibrational spectra of some simple fluorocarbons by
direct scaling of primitive valence force constants},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1187--1204},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\&\#60;1187::AID-JCC7\&\#62;3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\&\#60;1187::AID-JCC7\&\#62;3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RauhutPW98,
author = {Guntram Rauhut and
Peter Pulay and
Hans{-}Joachim Werner},
title = {Integral transformation with low-order scaling for large local second-order
M{\o}ller-Plesset calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1241--1254},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\&\#60;1241::AID-JCC4\&\#62;3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199808)19:11\&\#60;1241::AID-JCC4\&\#62;3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RauhutPW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RauhutJP97,
author = {Guntram Rauhut and
Andrzej A. Jarzecki and
Peter Pulay},
title = {Density functional based vibrational study of conformational isomers:
Molecular rearrangement of benzofuroxan},
journal = {J. Comput. Chem.},
volume = {18},
number = {4},
pages = {489--500},
year = {1997},
url = {https://doi.org/10.1002/(SICI)1096-987X(199703)18:4\&\#60;489::AID-JCC4\&\#62;3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199703)18:4\&\#60;489::AID-JCC4\&\#62;3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RauhutJP97.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WolinskiHHP97,
author = {Krzysztof Wolinski and
Robert Haacke and
James F. Hinton and
Peter Pulay},
title = {Methods for parallel computation of {SCF} {NMR} chemical shifts by
{GIAO} method: Efficient integral calculation, multi-Fock algorithm,
and pseudodiagonalization},
journal = {J. Comput. Chem.},
volume = {18},
number = {6},
pages = {816--825},
year = {1997},
url = {https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6\&\#60;816::AID-JCC7\&\#62;3.0.CO;2-V},
doi = {10.1002/(SICI)1096-987X(19970430)18:6\&\#60;816::AID-JCC7\&\#62;3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WolinskiHHP97.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EckertPW97,
author = {Frank Eckert and
Peter Pulay and
Hans{-}Joachim Werner},
title = {Ab initio geometry optimization for large molecules},
journal = {J. Comput. Chem.},
volume = {18},
number = {12},
pages = {1473--1483},
year = {1997},
url = {https://doi.org/10.1002/(SICI)1096-987X(199709)18:12\&\#60;1473::AID-JCC5\&\#62;3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(199709)18:12\&\#60;1473::AID-JCC5\&\#62;3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EckertPW97.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoughtonP93,
author = {James W. Boughton and
Peter Pulay},
title = {Comparison of the boys and Pipek-Mezey localizations in the local
correlation approach and automatic virtual basis selection},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {736--740},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140615},
doi = {10.1002/JCC.540140615},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoughtonP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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