247 citations · 642 across the 18 of their papers we have counts for
10 papers · 1 filter
Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16)
Munmun Khatua, Sudip Pan, Pratim K. Chattaraj
TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstabl…
Gas Storage Potential of Li-decorated ExBox4+
Ranjita Das, Pratim Kumar Chattaraj
The newly developed compound ExBox4+ is explored to check whether it is a proficient hydrogen storage material. Both exoherdal and endohedral hydrogen adsorption on ExBox4+ are stu…
A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional material
R. Das, P. K. Chattaraj
A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility…
Hydrogen (H2) Storage in Clathrate Hydrates
Pratim Kumar Chattaraj, Sateesh Bandaru, Sukanta Mondal
Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density func…
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…
Electron Affinity, Electronegativity and Electrophilicity of Anions
P. K. Chattaraj, S. Duley
Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different b…