Accurate prediction of the relative energies of the six tautomers of uracil

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

J. Stephen Binkley, John A. Pople, Warren J. Hehre · Journal of the American Chemical Society · 1980 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +7

An efficient algorithm for calculating <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> energy gradients using <i>s</i>, <i>p</i> Cartesian Gaussians

H. Bernhard Schlegel · The Journal of Chemical Physics · 1982 · 252 citations

Natural Sciences, Chemistry, Computational Chemistry +13

Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study

H. Bernhard Schlegel, Peter Gund, Eugene M. Fluder · Journal of the American Chemical Society · 1982 · 193 citations

Pharmacy, Medicinal Chemistry, Drug Design +5

Spectroscopic Studies on Vapour Phase Tautomerism of Natural Bases Found in Nucleic Acids

Maciej J. Nowak, Krystyna Szczepaniak, A. Barski et al. · Zeitschrift für Naturforschung C · 1978 · 104 citations · Full text

Life Sciences, Biochemistry, Chemistry +17

Tautomerism of pyrimidine bases—uracil, cytosine, isocytosine: Theoretical study with complete optimization of geometry

Ryszard Czermiński, Bogdan Lesyng, Andrew Pohorille · International Journal of Quantum Chemistry · 1979 · 43 citations

Natural Sciences, Biochemistry, Chemistry +16