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Peter Pulay

Veröffentlichungen von Peter Pulay zu Saebø, Svein ->
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 Saebø, Svein
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1
Saebø, Svein A low-scaling method for second order Møller–Plesset calculations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 115, No. 9 (2001), p. 3975-3983
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2001
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2
Saebo, Svein. Mechanism of 1,2-migration in .beta.-(acyloxy)alkyl radicals
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 106, No. 18 (1984), p. 5119-5122
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1984
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3
Saebo, Svein. Molecular structure, rotational constants, and vibrational frequencies for ethynamine (NH2-C.tplbond.CH): a possible interstellar molecule
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 106, No. 18 (1984), p. 5047-5051
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1984
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4
Saebo, Svein. An electron-rich, three-coordinated sulfur atom: a correlated ab initio study of 1,6-dioxa-6a-thiapentalene
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 23 (1992), p. 9268-9272
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1992
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5
Saebo, Svein. Effect of electron correlation on the structures and relative stability of cis- and trans-1,2-difluoroethylene
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 92, No. 15 (1988), p. 4266-4269
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1988
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6
Sæbø, Svein. Methods for electron correlation on large molecules
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 38 (5. 1990), p. 641-652
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1990
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7
Saebø, Svein. Strategies for electron correlation calculations on large molecular systems
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 42 (1. 1992), p. 217-239
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1992
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8
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
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1987
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9
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
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1988
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10
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
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1986
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11
Byun, Yong Gwan. An ab initio study of potentially aromatic and antiaromatic three-membered rings
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 113, No. 10 (1991), p. 3689-3696
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1991
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12
Wang, Yin. Investigation of the structure and properties of ammeline, melamine, and 2,4-diamino-1,3,5-triazine by ab initio calculations
In: The journal of organic chemistry. - [S.l.] : American Chemical Society, ISSN 1520-6904, Vol. 58, No. 11 (1993), p. 3085-3090
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1993
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13
Saebø, Svein., Tong, Wen., ... Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 98, No. 3 (1993), p. 2170-2175
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1993
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14
Sellers, Harrell. Ring puckering potential of oxetane: TZ + nP/MP4 (SDQ) results
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 91, No. 16 (1987), p. 4216-4218
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1987
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15
Saebø, Svein, Sanz, Maria M., ... Structures and vibrational spectra for protonated carbonyl sulfide
Vol. 97 (1/4. 1997), p. 271-276
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1997