2 papers
physics.atm-clus2010
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…
physics.chem-ph2010
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…