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1 Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation APPLIED SURFACE SCIENCE
2 Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet JOURNAL OF MOLECULAR GRAPHICS & MODELLING
3 CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING
4 A first-principles study on the adsorption behavior of methanol and ethanol over C59B heterofullerene MOLECULAR PHYSICS
5 Characterization of r-hole interactions in 1:1 and 1:2 complexes of YOF 2 X (X 5 F, Cl, Br, I; Y 5 P, As) with ammonia: competition between halogen and pnicogen bonds Structural Chemistry
6 Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective JOURNAL OF MOLECULAR MODELING
7 A DFT investigation on basis set size and hydrogen-bonding effects on 17O and 2H NQR parameters JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
8 Halogen bond interactions enhanced by sodium bonds — Theoretical evidence for cooperative and substitution effects in NCX···NCNa···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH) CANADIAN JOURNAL OF CHEMISTRY
9 Effect of cation–π interaction on lithium and halogen bonds: a comparative study MOLECULAR PHYSICS
10 Tetrel bond cooperativity in open-chain (CH3CN)n and (CH3NC)n clusters (n = 2–7): An ab initio study Chemical Physics Letters
11 An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X=F, Cl, Br; Y=H,OH, OCH3, CH3, C2H5, and NH2) JOURNAL OF MOLECULAR MODELING