Theoretical study on oxygen exchange accompanying alkaline hydrolysis of esters and amides. The role of water for the exchange reaction

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

Curt M. Breneman, Kenneth B. Wiberg · Journal of Computational Chemistry · 1990 · 4.8K citations

Natural Sciences, Chemistry, Physics +17

Free energy calculations: a breakthrough for modeling organic chemistry in solution

William L. Jorgensen · Accounts of Chemical Research · 1989 · 635 citations

Natural Sciences, Chemistry, Chemical Kinetics +4

Recent perspectives concerning the mechanism of H3O+- and hydroxide-promoted amide hydrolysis

R. S. Brown, Andrew J. Bennet, H. Slebocka‐Tilk · Accounts of Chemical Research · 1992 · 216 citations

Natural Sciences, Biochemistry, Chemistry +11

Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution

William L. Jorgensen, Jiali Gao · Journal of the American Chemical Society · 1988 · 214 citations

Natural Sciences, Biochemistry, Chemistry +9