2 papers
physics.chem-ph2007
A Multiphilic Descriptor for Chemical Reactivity and Selectivity
J. Padmanabhan, R. Parthasarathi, M. Elango +6
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by T…
physics.chem-ph2007
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…