247 citations · 642 across the 18 of their papers we have counts for
19 papers
NeVAE: A Deep Generative Model for Molecular Graphs
Bidisha Samanta, Abir De, Gourhari Jana +3
Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data.…
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…
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…