Oct 26, 2017 · Molecular acidity is one of the important physiochemical properties of a molecular system, yet its accurate calculation and prediction are ...

Molecular acidity is one of the important physiochemical properties of a molecular system, yet its accurate calculation and prediction are still an unresolved ...

Molecular acidity is one of the important physiochemical properties of a molecular system, yet its accurate calculation and prediction are still an ...

Oct 6, 2017 · Molecular acidity is one of the important physiochemical prop- erties of a molecular system, yet its accurate calculation and.

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Xiaofang Cao Chunying Rong Aiguo ...

Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity ...

Density functional reactivity theory (DFRT) is a recent endeavor to appreciate and quantify molecular reactivity with simple density functionals.

Oct 23, 2009 · Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task.

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory, Xiaofang Cao, Chunying Rong, Aiguo ...

Feb 3, 2011 · Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Journal of ...