| 1 |
Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH4 storage
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APPLIED SURFACE SCIENCE
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| 2 |
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 3 |
A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene
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Chemical Physics Letters
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| 4 |
Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 5 |
Efficient hydrogen storage on Al decorated C24N24: A DFT study
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New Journal of Chemistry
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| 6 |
Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation
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New Journal of Chemistry
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| 7 |
Epoxidation of ethylene over an Ag atom embedded B-vacancy defective boron-nitride nanosheet via a trimolecular Langmuir–Hinshelwood mechanism: A DFT investigation
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Molecular Catalysis
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| 8 |
Ca coated B40 fullerene: a promising material for CO2 storage and separation
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Chemical Physics Letters
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| 9 |
Single Al atom anchored on defective MoS2: An efficient catalytic site for reduction of greenhouse N2O gas by CO or C2H4 molecule
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APPLIED SURFACE SCIENCE
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| 10 |
Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 11 |
Catalytic role of graphitic nitrogen atoms in CO oxidation reaction over N-containing graphene: a first-principles mechanistic evaluation
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New Journal of Chemistry
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| 12 |
Synergic effects between boron and nitrogen atoms in BN-codoped C59-nBNn fullerenes (n=1-3) for metal-free reduction of greenhouse N2O gas
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RSC Advances
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| 13 |
Catalytic role of B atoms in CO oxidation on B-doped graphene
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Chemical Physics Letters
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| 14 |
Methane oxidation into methanol catalyzed by TM-anchored C24N24 nanoclusters (TM=Fe, Co and Ni): A DFT stud
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INORGANIC CHEMISTRY COMMUNICATIONS
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| 15 |
The influence of halogen-bonding cooperativity on the hydrogen and lithium bonds: An ab initio study
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MOLECULAR PHYSICS
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| 16 |
The influence of hydrogen- and lithium-bonding on the cooperativity of chalcogen bonds: A comparative ab initio study
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MOLECULAR PHYSICS
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| 17 |
A DFT study on the possibility of using a single Cu atom incorporated nitrogen-doped graphene as a promising and highly active catalyst for oxidation of CO
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International Journal of Quantum Chemistry
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| 18 |
Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study
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MOLECULAR PHYSICS
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| 19 |
Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence
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MOLECULES
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| 20 |
Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 21 |
Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule
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APPLIED SURFACE SCIENCE
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| 22 |
Probing reaction pathways for oxidation of CO by O2 molecule over P-doped divacancy graphene: A DFT study
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APPLIED SURFACE SCIENCE
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| 23 |
The strengthening effect of a halogen, chalcogen or pnicogen bonding on halogen-π interaction: A comparative ab initio study
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MOLECULAR PHYSICS
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| 24 |
The triel bond: A potential force for tuning anion-π interaction
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MOLECULAR PHYSICS
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| 25 |
Exploring hydride-π interactions and their tuning by σ-hole bonds: an ab initio study
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MOLECULAR PHYSICS
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| 26 |
The Key Role of Orbital Interaction in Cooperativity between B•••N and Hydrogen/Lithium Bonding: An ab initio Study
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CHEMISTRYSELECT
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| 27 |
Mutual influence between triel bond and cation-π interactions: An ab initio study
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MOLECULAR PHYSICS
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| 28 |
Anionic tetrel bonds: An ab initio study
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Chemical Physics Letters
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| 29 |
Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction
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Chemical Physics Letters
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