Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene

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Natural Sciences, Chemistry, Physics +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

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

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

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The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

Géza Fogarasi, Xuefeng Zhou, Patterson W. Taylor et al. · Journal of the American Chemical Society · 1992 · 946 citations

Natural Sciences, Chemistry, Computational Chemistry +9

Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate

G. Keresztury, S. Holly, G. Besenyei et al. · Spectrochimica Acta Part A Molecular Spectroscopy · 1993 · 918 citations

Natural Sciences, Chemistry, Physics +17