Ab initio force fields of alanine dipeptide in C5 and C7 conformations

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

IUPAC-IUB Commission on Biochemical Nomenclature. Abbreviations and symbols for the description of the conformation of polypeptide chains. Tentative rules (1969)

IUPAC-IUB Comm. on Biochem. Nomenclature · Biochemistry · 1970 · 907 citations

Life Sciences, Biochemistry, Chemistry +14

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

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> computation of force constants. The second and third period hydrides

H. Bernhard Schlegel, Saul Wolfe, Fernando Bernardi · The Journal of Chemical Physics · 1975 · 161 citations

Natural Sciences, Materials Science, Computational Chemistry +7

Ab initio studies of molecular geometries. 27. Optimized molecular structures and conformational analysis of N.alpha.-acetyl-N-methylalaninamide and comparison with peptide crystal data and empirical calculations

J.N. Scarsdale, Christian Van Alsenoy, Valentine J. Klimkowski et al. · Journal of the American Chemical Society · 1983 · 148 citations

Natural Sciences, Biochemistry, Chemistry +14