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Peter Pulay

Veröffentlichungen von Peter Pulay zu Pulay, Peter. ->
weitere Veröffentlichungen von Peter Pulay:
The force constants of benzene: Local many-body perturbation theory vs new experiment (1986)
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene (1983)
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives (1979)
Methods for finding unrestricted Hartree-Fock solutions and multiple solutions (1990)
Book review (1978)
An efficient ab initio gradient program (1979)
Book reviews (1980)
Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins (1995)
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802] (1995)
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields (1995)
An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization (1991)
Ab initio force constants and the reassignment of the vibrational spectra of all-trans- and all-cis-1,3,5,7-octatetraene (1989)
Fourth-order Møller–Plessett perturbation theory in the local correlation treatment. I. Method (1987)
Assessment of the Handy–Cohen optimized exchange density functional for organic reactions (2002)
The local correlation treatment. II. Implementation and tests (1988)
Veröffentlichungen zu Pulay, Peter.
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61
Rauhut, Guntram., Pulay, Peter., ... Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 19 (11. 1998), p. 1241-1254
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1998
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62
Baker, Jon, Kozlowski, Pawel M., ... The inner-hydrogen migration in free base porphyrin
Vol. 97 (1/4. 1997), p. 59-66
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1997
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63
El Azhary, Adel., Rauhut, Guntram., ... Analytical energy gradients for local second-order Møller–Plesset perturbation theory
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 108, No. 13 (1998), p. 5185-5193
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1998
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64
Wolinski, Krzysztof., Hsu, Chih-Li., ... Hartree–Fock and second-order Møller–Plesset perturbation theory calculations of the 31P nuclear magnetic resonance shielding tensor in PH3
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 99, No. 10 (1993), p. 7819-7824
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1993
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65
Schmiedekamp, Ann. Investigation of the basis of the valence shell electron pair repulsion model by ab initio calculation of geometry variations in a series of tetrahedral and related molecules
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 101, No. 8 (1979), p. 2002-2010
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1979
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66
Bremer, Matthias., Schötz, Karl., ... The 7-Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio StructureSupport was provided by the Fonds der Chemischen Industrie, the Deutsche Forschungsgemeinschaft,...
in: Angewandte Chemie International Edition in English, in: Angewandte Chemie International Edition in English . - Weinheim : Wiley-VCH, ISSN 0570-0833, ZDB-ID 2011836-3 Vol. 28 (8. 1989), p. 1042-1044
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1989