Géza Fogarasi

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations

Engineering, Chemical Analysis, Altmetric Attention Score +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 · 1.5K citations

Engineering, Physics, Physicochemical Analysis +13

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 · 943 citations

Engineering, Altmetric Attention Score, Bibliometrics +22

Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> quantum chemical information

Péter Pulay, Géza Fogarasi, James E. Boggs · The Journal of Chemical Physics · 1981 · 438 citations

Engineering, Computational Chemistry, Chemistry +16

Geometry optimization in redundant internal coordinates

Péter Pulay, Géza Fogarasi · The Journal of Chemical Physics · 1992 · 340 citations

Mathematical Programming, Combinatorial Chemistry, Gradient Geometry-optimization Procedure +18