scholarly journals A conceptual DFT study of the molecular properties of glycating carbonyl compounds

2017 ◽  
Vol 11 (1) ◽  
Author(s):  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Carbonyl Compounds ◽  
Molecular Properties ◽  
Conceptual Dft ◽  
Dft Study

FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study

2013 ◽  
Vol 116 ◽  
pp. 509-517 ◽  
Author(s):  
M. Alcolea Palafox ◽  
V. Bena Jothy ◽  
Surabhi Singhal ◽  
I. Hubert Joe ◽  
Satendra Kumar ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Molecular Properties ◽  
Dft Study ◽  
Ft Ir ◽  
Ft Raman

A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

2008 ◽  
Vol 849 (1-3) ◽  
pp. 46-51 ◽  
Author(s):  
Christophe Morell ◽  
Alexandre Hocquet ◽  
André Grand ◽  
Brigitte Jamart-Grégoire
Keyword(s):  
Conceptual Dft ◽  
Dft Study ◽  
Dual Descriptor

A conceptual DFT study of the hydrogen trapping efficiency in metal functionalized BN system

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30758-30767 ◽  
Author(s):  
Madhu Samolia ◽  
T. J. Dhilip Kumar
Keyword(s):  
Hydrogen Storage ◽  
Conceptual Dft ◽  
Trapping Efficiency ◽  
Dft Study ◽  
Hydrogen Trapping ◽  
Reactivity Descriptors ◽  
System P

We investigate the hydrogen trapping efficiency of various metals functionalized on BN systems for potential hydrogen storage applications using conceptual DFT’s stability and reactivity descriptors.

Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I

2014 ◽  
Vol 20 (27) ◽  
pp. 8433-8443 ◽  
Author(s):  
Nick Nagels ◽  
Yannick Geboes ◽  
Balazs Pinter ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Hydrogen Bond ◽  
Conceptual Dft ◽  
Dft Study ◽  
Model Complexes
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