Pure and Applied Chemistry

Keyword detail

Articles with keyword "density functional theory"

Heidi Roggen, Lars Bohlin, Robert Burman, Colin Charnock, Jenny Felth, Carl Henrik Görbitz, Rolf Larsson, Toomas Tamm and Lise-Lotte Gundersen
2-Substituted agelasine analogs: Synthesis and biological activity, and structure and reactivity of synthetic intermediates
2011, Vol. 83, Issue 3, pp. 645-653 [Details + Abstract] [Full text - pdf 311 kB]
Ponnadurai Ramasami, Hassan H. Abdallah, Edet F. Archibong, Paul Blowers, Thomas A. Ford, Rita Kakkar, Zhigang Shuai and Henry F. Schaefer, III
Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)
2013, Vol. 85, Issue 9, pp. 1901-1918 [Details + Abstract] [Full text - pdf 127 kB]