Vibrational spectra, scaled quantum-mechanical (SQM) force field and assignments for 4H-pyran-4-one

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

Natural Sciences, Chemistry, Physics +11

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

Natural Sciences, Chemistry, Physics +17

An efficient ab initio gradient program

P�ter Pulay · Theoretical Chemistry Accounts · 1979 · 451 citations

Natural Sciences, Computer Science, Algorithms +7

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 · 439 citations

Natural Sciences, Chemistry, Physics +17

An alternative calculation of the vibrational potential energy distribution

G. Keresztury, G. Jalsovszky · Journal of Molecular Structure · 1971 · 262 citations

Natural Sciences, Physics, Computational Chemistry +11