5 papers
Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage Materials
Arindam Chakraborty, Santanab Giri, Pratim Kumar Chattaraj
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local r…
Electrophilicity Equalization Principle
Pratim Kumar Chattaraj, Santanab Giri, Soma Duley
A new electronic structure principle, viz., the principle of electrophilicity equalization is proposed. An analytical justification as well as a numerical support for the same is p…
Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach
Arindam Chakraborty, Santanab Giri, Pratim Kumar Chattaraj
Stability, reactivity and aromaticity of clusters of various noble gas atoms trapped in aromatic H3+ and Li3+ rings are studied at the B3LYP/6-311+G(d) and MP2/6-311+G(d) levels of…
Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom
Pratim Kumar Chattaraj, Santanab Giri
In this communication we analyze the stability, reactivity and possible aromatic behavior of two recently reported clusters (Reveles J. U.; Khanna S. N.; Roach P. J.; Castleman A.…
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…