Concepedia

Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers

Philippe d’Antuono, Edith Botek, Benoı̂t Champagne, Joris Wieme, Marie‐Françoise Reyniers, Guy Marin, Peter Adriaensens, Jan M. Gelan

Chemical Physics Letters · 2005 · 22 citations · 27 references

DOI

Concepts

References

27

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

, , +11

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

, , +13

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

, , +5

NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities

Hugo E. Gottlieb, Vadim Kotlyar, Abraham Nudelman · The Journal of Organic Chemistry · 1997 · 3.7K citations

, , +5