DFT

Exploring the potential of Si-decorated graphene for hydrogen storage form a theoretical perspective

Theoretical study on the catalytic activity of carbonic anhydrase biocatalyst in the presence of new sulfonamide inhibitors

Density functional theory DFT using B3LYP and 6 31١G basis set have been employed to calculate thedetails of electronic structure and electronic ener…

Steric effects on acyclic diaminocarbenes vs. their abnormal cyclic saturated and unsaturated analogues, at DFT

A comparative study of experimental (optical and electrochemical) and computational band gap for LaNiO3 perovskite oxide

LaNiO3 perovskite oxide was synthesized via a sol gel procedure The synthesized perovskite oxide powder was physically and electrochemically characte…

Optimized geometry, vibration and NMR spectra of cycloketones and benzocycloketones: Atheoretical study

طراحی شاخص شیمی عصبی (NCI) برای پیشبینی پتانسیل اعتیادآوری مواد افیونی بر پایه تحلیل نانوشیمی کوانتومی و تعامل با گیرنده u-opioid