Veröffentlichungen zu Fogarasi, Geza. | |||
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Fogarasi, Geza. |
The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 114, No. 21 (1992), p. 8191-8201 Zugang: zum Volltext ähnliche Vorschläge |
1992 |
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Fogarasi, Geza. |
Effect of nondynamical electron correlation on the geometries of conjugated .pi.-systems In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1993 |
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Csaszar, Attila G.. |
Theoretical prediction of the vibrational spectrum geometry and scaled quantum mechanical force field for phenylacetylene In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1989 |
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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 Zugang: zum Volltext ähnliche Vorschläge |
1998 |
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Pongor, Gabor. |
Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 106, No. 10 (1984), p. 2765-2769 Zugang: zum Volltext ähnliche Vorschläge |
1984 |
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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. |
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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Berces, Attila R.. |
A priori results for molecular geometry, scaled quantum mechanical (SQM) force field, and vibrational spectra of pyridazine In: The journal of physical chemistry Zugang: zum Volltext ähnliche Vorschläge |
1993 |