Machine learning-assisted DFT-prediction of pristine and endohedral doped (O and Se) Ge12C12 and Si12C12 nanostructures as anode materials for lithium-ion batteriesSCIENTIFIC REPORTSIF3.92024-10-310OAAI
Investigation of crystal structures, spectral (FT-IR and NMR) analysis, DFT, and molecular docking studies of novel piperazine derivatives as antineurotic drugsJOURNAL OF MOLECULAR STRUCTUREIF4.72023-04-019PRE
Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIMHELIYONIF3.62023-01-0141OAAI
Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfacesCHEMICAL PHYSICS IMPACTIF4.32022-12-0126OAAI
Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured MaterialACS OMEGAIF4.32022-09-1925OAAI
Electronic structure theory investigation on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteriesARABIAN JOURNAL OF CHEMISTRYIF5.22022-09-0123OAAI
Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and LisinoprilJOURNAL OF THE INDIAN CHEMICAL SOCIETYIF3.42022-07-0166PRE