Vibrational analysis of different isomers of oxalyldihydrazide and the crystal structure of the “trans-trans” form

<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

Péter Pulay · Molecular Physics · 1969 · 2.4K citations

Natural Sciences, Chemistry, Physics +14

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

The application of phase relationships to complex structures. III. The optimum use of phase relationships

G. Germain, P. C. Main, M. M. Woolfson · Acta Crystallographica Section A · 1971 · 1.4K citations

Natural Sciences, Chemistry, Mathematics +15

An efficient ab initio gradient program

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

Natural Sciences, Computer Science, Algorithms +7

Simple model of hydrogen bonding

Leland C. Allen · Journal of the American Chemical Society · 1975 · 154 citations

Natural Sciences, Chemistry, Inorganic Chemistry +13