3 papers
physics.chem-ph2014
Host-Guest Interactions in ExBox4+
Ranjita Das, Pratim Kumar Chattaraj
The host-guest interaction between benzene or azine with the newly synthesized ExBox4+ complex is studied with the help of DFT. The solvent phase interaction energy is found to dec…
physics.atm-clus2014
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…
physics.atm-clus2011
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…