| 1 |
Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation
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APPLIED SURFACE SCIENCE
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| 2 |
Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 3 |
CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 4 |
A first-principles study on the adsorption behavior of methanol and ethanol over C59B heterofullerene
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MOLECULAR PHYSICS
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| 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
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Structural Chemistry
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| 6 |
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective
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JOURNAL OF MOLECULAR MODELING
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| 7 |
A DFT investigation on basis set size and hydrogen-bonding effects on 17O and 2H NQR parameters
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JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
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| 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)
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CANADIAN JOURNAL OF CHEMISTRY
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| 9 |
Effect of cation–π interaction on lithium and halogen bonds: a comparative study
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MOLECULAR PHYSICS
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| 10 |
Tetrel bond cooperativity in open-chain (CH3CN)n and (CH3NC)n clusters (n = 2–7): An ab initio study
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Chemical Physics Letters
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| 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)
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JOURNAL OF MOLECULAR MODELING
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