50 citations · 52 across the 5 of their papers we have counts for
5 papers
A Conceptual DFT Approach Towards Developing New QSTR Models
P. K. Chattaraj, D. R. Roy, S. Giri +4
Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single param…
Aromaticity in Polyacene Analogues of Inorganic Ring Compounds
Pratim Kumar Chattaraj, Debesh Ranjan Roy
The aromaticity in the polyacene analogues of several inorganic ring compounds (BN-acenes, CN-acenes, BO-acenes and Na6-acenes) is reported here for the first time. Conceptual dens…
Are Strong Bronsted Acids Necessarily Strong Lewis Acids?
K. Gupta, D. R. Roy, V. Subramanian +1
The Broensted and Lowry acid base theory is based on the capacity of proton donation or acceptance (in the presence or absence of a solvent) whereas the Lewis acid base theory is b…
Synthesis and Structure of 1D Na6 Cluster Chain with Short Na-Na Distance: Organic like Aromaticity in Inorganic Metal Cluster
Snehadrinarayan Khatua, Debesh R. Roy, Pratim K. Chattaraj* +1
A unique 1D chain of sodium cluster containing (Na6) rings stabilized by a molybdenum containing metalloligand has been synthesized and characterized. DFT calculations show strikin…
Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics
D. R. Roy, V. Subramanian, P. K. Chattaraj
Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and loc…