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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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21
Meyer, Wilfried, Pulay, Péter Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 32 (3. 1974), p. 253-264
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1974
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22
Kozmutza, Kornélia, Pulay, Péter Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C2H6, C2H4 and C2H2
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 37 (1. 1975), p. 67-75
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1975
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23
Fogarasi, Geza. Effect of nondynamical electron correlation on the geometries of conjugated .pi.-systems
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 97, No. 16 (1993), p. 4036-4043
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1993
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24
Liu, Ruifeng. Theoretical study on the assignment of fundamental frequencies of o-benzyne
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 21 (1992), p. 8336-8339
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1992
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25
Liu, Ruifeng. Ab initio study of the identity of the reaction product between carbon cluster (C3) and water in cryogenic matrixes
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 14 (1992), p. 5748-5752
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1992
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26
Liu, Ruifeng. Assignment of the fundamental frequencies of p-benzoquinone: a scaled quantum mechanical force field study
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 11 (1992), p. 4255-4261
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1992
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27
Liu, Ruifeng. Geometries, force fields, and vibrational assignments of Dewar benzene and Dewar pyridine
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 9 (1992), p. 3669-3674
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1992
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28
Pulay, Peter., Hamilton, Tracy P.. UHF natural orbitals for defining and starting MC-SCF calculations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 8 (1988), p. 4926-4933
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1988
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29
Bofill, Josep M.., Pulay, Peter. The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self-consistent-field (CAS–SCF) method
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 7 (1989), p. 3637-3646
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1989
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30
Hamilton, Tracy P.., Pulay, Peter. Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 84, No. 10 (1986), p. 5728-5734
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1986
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31
Boughton, James W.., Pulay, Peter. Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 14 (6. 1993), p. 736-740
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1993
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32
Boughton, James W.., Pulay, Peter. The tautomers of uracil: A local correlation treatment
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 47 (1. 1993), p. 49-58
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1993
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33
Kozlowski, Pawel M., Pulay, Peter The unrestricted natural orbital-restricted active space method: methodology and implementation
Vol. 100 (1/4. 1998), p. 12-20
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1998
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34
Wolinski, Krzysztof. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 112, No. 23 (1990), p. 8251-8260
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1990
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35
Sellers, Harrell. Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 107, No. 23 (1985), p. 6487-6494
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1985
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36
Flood, Even. The tilt and asymmetry of methyl groups in asymmetric environments
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 99, No. 17 (1977), p. 5570-5574
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1977
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37
Paizs, Béla., Fogarasi, Géza., ... An efficient direct method for geometry optimization of large molecules in internal coordinates
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 109, No. 16 (1998), p. 6571-6576
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1998
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38
Baker, Jon., Kinghorn, Don., ... Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 110, No. 11 (1999), p. 4986-4991
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1999
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39
Füsti-Molnar, László., Pulay, Peter. Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 116, No. 18 (2002), p. 7795-7805
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2002
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40
Liu, Ruifeng., Zhou, Xuefeng., ... Ab initio study of the geometry, stretching, vibrations, and assignment of the observed frequencies of the ground state C6H (hexatriynyl) radical
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 97, No. 2 (1992), p. 1602-1605
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1992