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First-Principles Calculation of p K a for Cocaine, Nicotine, Neurotransmitters, and Anilines in Aqueous Solution

✍ Scribed by Lu, Haiting; Chen, Xi; Zhan, Chang-Guo


Book ID
118162938
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
102 KB
Volume
111
Category
Article
ISSN
0022-3654

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First principles calculation of isolated
✍ Palacios, P. ;SΓ‘nchez, K. ;Conesa, J. C. ;WahnΓ³n, P. πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 354 KB

## Abstract Density Functional Theory (DFT) calculations at the GGA level have been carried out for Ti‐substituted chalcopyrite‐type CuGaS~2~, as it might constitute an intermediate band material of the kind that has been proposed to lead to enhanced efficiency photovoltaic cells. According to thes