Veröffentlichungen zu Pulay, Peter. | |||
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Pulay, Peter |
The force constants of benzene: Local many-body perturbation theory vs new experiment In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 85, No. 3 (1986), p. 1703-1704 Zugang: zum Volltext ähnliche Vorschläge |
1986 |
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Pulay, Peter. |
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein,... In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 105, No. 24 (1983), p. 7037-7047 Zugang: zum Volltext ähnliche Vorschläge |
1983 |
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Pulay, Peter. |
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 101, No. 10 (1979), p. 2550-2560 Zugang: zum Volltext ähnliche Vorschläge |
1979 |
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Pulay, Peter. |
Methods for finding unrestricted Hartree-Fock solutions and multiple solutions In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1990 |
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Pulay, Peter |
Book review in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 48 (3. 1978), p. 267-267 Zugang: zum Volltext ähnliche Vorschläge |
1978 |
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Pulay, Péter |
An efficient ab initio gradient program in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 50 (4. 1979), p. 299-312 Zugang: zum Volltext ähnliche Vorschläge |
1979 |
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Pulay, Péter |
Book reviews in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 56 (3. 1980), p. 257-258 Zugang: zum Volltext ähnliche Vorschläge |
1980 |
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Rauhut, Guntram. |
Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 117, No. 14 (1995), p. 4167-4172 Zugang: zum Volltext ähnliche Vorschläge |
1995 |
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Rauhut, Guntram. |
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802] In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1995 |
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Rauhut, Guntram. |
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1995 |
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Coffin, J. M.. |
An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1991 |
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Hamilton, Tracy P.. |
Ab initio force constants and the reassignment of the vibrational spectra of all-trans- and all-cis-1,3,5,7-octatetraene In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1989 |
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Saebø, Svein., Pulay, Peter. |
Fourth-order Møller–Plessett perturbation theory in the local correlation treatment. I. Method In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 2 (1987), p. 914-922 Zugang: zum Volltext ähnliche Vorschläge |
1987 |
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Baker, Jon., Pulay, Peter. |
Assessment of the Handy–Cohen optimized exchange density functional for organic reactions In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 117, No. 4 (2002), p. 1441-1449 Zugang: zum Volltext ähnliche Vorschläge |
2002 |
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Saebo, Svein., Pulay, Peter. |
The local correlation treatment. II. Implementation and tests In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 3 (1988), p. 1884-1890 Zugang: zum Volltext ähnliche Vorschläge |
1988 |
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Wolinski, Krzysztof., Pulay, Peter. |
Generalized Møller–Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 7 (1989), p. 3647-3659 Zugang: zum Volltext ähnliche Vorschläge |
1989 |
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Baker, Jon., Pulay, Peter. |
Geometry optimization of atomic microclusters using inverse-power distance coordinates In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 105, No. 24 (1996), p. 11100-11107 Zugang: zum Volltext ähnliche Vorschläge |
1996 |
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Liu, Ruifeng., Pulay, Peter. |
Ab initio evidence for the stepwise mechanism of the McLafferty rearrangement of the butanal radical cation in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 13 (2. 1992), p. 183-186 Zugang: zum Volltext ähnliche Vorschläge |
1992 |
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Baker, Jon., Pulay, Peter. |
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants 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 (10. 1998), p. 1187-1204 Zugang: zum Volltext ähnliche Vorschläge |
1998 |
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Pulay, Peter, Saebø, Svein |
Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 69 (5/6. 1986), p. 357-368 Zugang: zum Volltext ähnliche Vorschläge |
1986 |