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IJC-A Vol.51A(01-02) [January-February 2012] >


Title: Hydrogen storage: An overview with current insights based on a conceptual DFT approach
Authors: Chakraborty, Arindam
Duley, Soma
Chattaraj, Pratim K
Keywords: Theoretical chemistry
Density functional calculations
Hydrogen storage
Aromaticity
Conceptual DFT
Nucleus independent chemical shift
Chemical shift
Issue Date: Jan-2012
Publisher: NISCAIR-CSIR, India
Abstract: Importance of various conceptual density functional theory based reactivity descriptors and nucleus independent chemical shift in analyzing the hydrogen adsorption potential of a wide variety of systems is reviewed. The charges on the different atomic sites in a molecule also play a crucial role in this regard.
Page(s): 226-244
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.51A(01-02) [January-February 2012]

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