載入...

Molecular acidity: A quantitative conceptual density functional theory description

Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu and L. G. Pedersen, J. Phys. Chem. A 113, 3648 (2009)],...

全面介紹

Na minha lista:
書目詳細資料
Main Authors: Liu, Shubin, Schauer, Cynthia K., Pedersen, Lee G.
格式: Artigo
語言:Inglês
出版: American Institute of Physics 2009
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC2855715/
https://ncbi.nlm.nih.gov/pubmed/19894927
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3251124
標簽: 添加標簽
沒有標簽, 成為第一個標記此記錄!