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Items where Author is "Pulay, Peter"
Group by: Item Type | No Grouping Number of items: 3. Fogarasi, Géza and Zhou, Xuefeng and Taylor, Patterson W. and Pulay, Peter (1992) The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces. Journal of the American Chemical Society, 114 (21). pp. 8191-8201. ISSN 0002-7863 (print), 1520-5126 (online) Pulay, Peter and Fogarasi, Géza and Pongor, Gábor and Boggs, James E. and Vargha, Anna (1983) 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. Journal of the American Chemical Society, 105 (24). pp. 7037-7047. ISSN 0002-7863 (print), 1520-5126 (online) Pulay, Peter and Fogarasi, Géza and Pang, Frank and Boggs, James E. (1979) Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives. Journal of the American Chemical Society, 101 (10). pp. 2550-2560. ISSN 0002-7863 (print), 1520-5126 (online) |
