5-Phenyl thiophene amino phenol derivatives: Synthesis, spectroscopic characterization, computational study and antimicrobial activity

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

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.8K citations

Natural Sciences, Chemistry, Nuclear Chemistry +5

Absolute electronegativity and hardness: applications to organic chemistry

Ralph G. Pearson · The Journal of Organic Chemistry · 1989 · 872 citations

Natural Sciences, Chemistry, Electrochemistry +5

Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects"

F. Javier Luque, Josep Maria López, Modesto Orozco · Theoretical Chemistry Accounts · 2000 · 783 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects

C. Adant, Michel Dupuis, Jean‐Luc Brédas · International Journal of Quantum Chemistry · 1995 · 418 citations

Natural Sciences, Chemistry, Physics +17