26 results on '"density functional theory (DFT) calculations"'
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2. Ni-Cu bimetallic alloy anchored on nitrogen-doped carbon nanotubes for CO2-to-CH4 electrochemical conversion
3. Room-temperature ferromagnetism and piezoelectricity in metal-free 2D semiconductor crystalline carbon nitride
4. C60 as a metal-free catalyst for lithium-oxygen batteries
5. Structure and Reactivity of the Ionic Liquid [C1C1Im][Tf2N] on Cu(111)
6. Atomically precise alkynyl-protected Ag20Cu12 nanocluster: Structure analysis and electrocatalytic performance toward nitrate reduction for NH3 synthesis
7. On-surface synthesis and edge states of NBN-doped zigzag graphene nanoribbons
8. Ethane dehydrogenation over the g-C3N4 supported metal single-atom catalysts to enhance reactivity and coking-resistance ability
9. Carbonitride MXene Ti3CN(OH)x@MoS2 hybrids as efficient electrocatalyst for enhanced hydrogen evolution
10. Anchor single atom in h-BN assist NO synthesis NH3: a computational view
11. Single-atom catalysts modified by molecular groups for electrochemical nitrogen reduction
12. Three-stage alloying of [Ag44(p-MBA)30]4− cluster with [Au2(p-NTP)2Cl]−
13. Oxygen modified CoP2 supported palladium nanoparticles as highly efficient catalyst for hydrolysis of ammonia borane
14. Sulfur-doped 3D hierarchical porous carbon network toward excellent potassium-ion storage performance
15. A novel heterogeneous Co(II)-Fenton-like catalyst for efficient photodegradation by visible light over extended pH
16. Efficient affinity ranking of fluorinated ligands by 19F NMR: CSAR and FastCSAR
17. Electronic structure and thermal properties of bulk and nano-layer of TAlO2 (T = Cu, Ag and Au) delafossite oxides
18. Group VB transition metal dichalcogenides for oxygen reduction reaction and strain-enhanced activity governed by p-orbital electrons of chalcogen
19. Influence of Crystal Structure and 3d Impurities on the Electronic Structure of the Topological Material Cd3As2
20. Highly delocalized endohedral metal in Gd@C2v(9)-C82 metallofullerenes co-crystallized with α-S8
21. Unravelling charge carrier dynamics in protonated g-C3N4 interfaced with carbon nanodots as co-catalysts toward enhanced photocatalytic CO2 reduction: A combined experimental and first-principles DFT study
22. Borazine-based conjugated derivatives: Structural, electronic, and optical properties
23. Enzymatic synthesis of bromo- and chlorocarbazoles and elucidation of their structures by molecular modeling
24. The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination
25. Crystallographic and Computational Analysis of the Supramolecular Structure of 2,5-Dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one
26. Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative
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