1 |
Adsorption sensitivity of pristine, Al– and Si–doped boron nitride nanoflake to COCl2: A DFT study
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MOLECULAR PHYSICS
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2 |
Chloropicrin sensor based on the pristine BN nanocones: DFT studies
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Structural Chemistry
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3 |
Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study
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MONATSHEFTE FUR CHEMIE
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4 |
New Page to Access Pyrazines and their Ring Fused Analogues: Synthesis from N-Propargylamines
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CURRENT ORGANIC SYNTHESIS
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5 |
The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies
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THIN SOLID FILMS
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6 |
N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study
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SURFACE SCIENCE
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7 |
A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster
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Structural Chemistry
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8 |
A DFT study on the central-ring doped HBC nanographenes
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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9 |
An ab initio study on substituent and cooperative effects in bifurcated fluorine bonds
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MOLECULAR PHYSICS
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10 |
Symmetric bifurcated halogen bonds: Substituent and cooperative effects
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MOLECULAR PHYSICS
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11 |
The strengthening effect of a hydrogen or lithium bond on the Z•••N aerogen bond (Z = Ar, Kr and Xe): a comparative study
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MOLECULAR PHYSICS
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12 |
Insight into the intermolecular interactions in the NF3–HSO system: a computational study
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Journal of Sulfur Chemistry
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13 |
New route to 1,4-oxazepane and 1,4-diazepane derivatives: synthesis from N -propargylamines
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RSC Advances
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14 |
A theoretical evidence for cooperative enhancement in aerogen-bonding interactions: Open-chain clusters of KrOF2 and XeOF2
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Chemical Physics Letters
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15 |
A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
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Journal of Molecular Structure
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16 |
New page to access pyridine derivatives: synthesis from N -propargylamines
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RSC Advances
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17 |
An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor
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MOLECULAR PHYSICS
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18 |
Novel routes to quinoline derivatives from N - propargylamines
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RSC Advances
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19 |
A novel multicomponent reaction between amino acids, aromatic aldehydes and p-toluenesulfonylmethyl isocyanide: an ef fi cient and green one-pot synthesis using nanosilica
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Green Chemistry Letters and Reviews
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20 |
One-pot synthesis, FT-IR and density functional method (DFT) studies on N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino)-1-benzofuran-3-yl]amine
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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21 |
HRgCN and HRgNC as halogen bond acceptors (Rg = Kr and Xe): A theoretical study upon strength and nature of halogen nitrogen and halogen carbon interactions
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Computational and Theoretical Chemistry
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22 |
Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study
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JOURNAL OF MOLECULAR MODELING
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23 |
Synthesis of the glycoluril derivatives by the HZSM-5 nanozeolite as a catalyst
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Green Chemistry Letters and Reviews
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24 |
Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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25 |
Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study
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CANADIAN JOURNAL OF CHEMISTRY
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26 |
Application of Si-Doped Graphene as a Metal-Free Catalyst for Decomposition of Formic Acid: A Theoretical Study
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International Journal of Quantum Chemistry
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27 |
The interaction energies between glycoluril clip and thiophenol derivatives using density functional theory calculations
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Journal of Sulfur Chemistry
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