Evaluation of the Protonation Energy of Molecules using Conceptual Density Functional Theoretical Reactivity Descriptors

Publisher： Bentham Science Publishers

E-ISSN： 1877-9476|7|2|126-132

ISSN： 1877-9468

Source： Current Physical Chemistry, Vol.7, Iss.2, 2017-09, pp. : 126-132

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

Conceptual Density Functional Theoretical Investigation of the Corrosion Inhibition Efficiencies of Some Molecules Containing Mercapto (-SH) Group

By  

Current Physical Chemistry, Vol. 7, Iss. 2, 2017-09 ,pp. : 147-153

Bentham Science Publishers

Access to resources Recommend Favorite

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

By Domingo Luis R.   Ríos-Gutiérrez Mar   Pérez Patricia  

Molecules, Vol. 21, Iss. 6, 2016-06 ,pp. : 748-748

MDPI

Access to resources Recommend Favorite

The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study

By Chandrakumar K. R. S.   Pal Sourav  

International Journal of Molecular Sciences, Vol. 3, Iss. 4, 2002-04 ,pp. : 324-337

MDPI

Access to resources Recommend Favorite

Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors

By Sastre Sebastián   Frau Juan   Glossman-Mitnik Daniel  

Molecules, Vol. 22, Iss. 3, 2017-03 ,pp. : 458-458

MDPI

Access to resources Recommend Favorite

Theoretical Evaluation of the Influence of Molecular Packing Mode on the Intramolecular Reorganization Energy of Oligothiophene Molecules

By Zhang Bing   Xu Yingxue   Zhu Lilin   Zhou Shijie   Liao Yinjie   Zhou Kaixuan   Yao Jianxi   Dai Songyuan  

Polymers, Vol. 10, Iss. 1, 2017-12 ,pp. : 30-30

MDPI

Access to resources Recommend Favorite