default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDPeter Pulay
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
Journal Articles
- 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) - 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) - 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)
Conference and Workshop Papers
- 2003
- [c1]Yueyue Zhang, Amy W. Apon, Peter Pulay:
Array Files for Out-of-Core Computations. PDPTA 2003: 191-200
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-10-07 22:06 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
