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2. Effect of Hydrogen Bonding Network on Raman Modes of Methanol–Hydrogen Peroxide Binary Solutions
3. Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization
4. Tunable electronic and magnetic properties of defective g-ZnO monolayer doping with non-metallic elements
5. Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole
6. Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure
7. A theoretical method to assess cyclability of intercalation electrode materials using DFT
8. Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion
9. Evolution Mechanism of Carbon Covalent Bond during Coal Activation Using Mixed Atmosphere of H2O and CO2
10. Theoretical and experimental studies on the electrodeposition of magnesium in 1,3-dimethyl-2-imidazolidinone organic solvent at room temperature
11. Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: experimental and first-principles study
12. Experimental optical properties explained by density functional theory of the natural red algae for dye-sensitized solar cells application
13. Evaluating the role of nitrogen in carbon hosts for aqueous zinc sulfur batteries
14. High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles
15. Modulation of band structure and optical properties of InSe/ZnSe vertical van der Waals heterojunction under external electric field and Biaxial strain
16. Temperature and pressure effects on the structural and vibrational properties of forsterite from density functional theory studies
17. Influence of hydrogen passivation, vacancies, and dopants on the electronic and magnetic properties of MgO nanoribbons
18. Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry
19. The effect of X-atom (X = B, C, N, and O) doping and vacancy defect on the electronic and magnetic properties of binary antimonene-phosphorene nanoribbon: a first-principle investigation
20. The packing fraction of the oxygen sublattice: its impact on the heat of mixing
21. A DFT study on the heterolytic bond cleavage of hydrazones under cathodic conditions in acetonitrile
22. Study on the regulation of ε-CL-20 by an external electric field
23. Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation
24. Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies
25. Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr3: first-principles calculations
26. A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment
27. Structure and properties of 4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b] [1, 2, 5] oxadiazolo [3,4-e] pyrazine-6 (7H)-ketone based energetic derivatives
28. Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO3 clusters: A transition state theory study
29. New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study
30. Experimental and DFT study on the removal of sulfadiazine by activated carbon prepared from Rubus alceifolius
31. Synthesis, in silico guided DNA-interaction analysis, in vitro anti-oxidant evaluation, and antibacterial assay of 4-amino-5-(2-benzylidenehydrazinyl)-2H-1,2,4-triazole-3(4H)-thiones
32. The inner potential in electrochemistry
33. Monolayer 1 T-Phase TaSe2 for High-Performance Li+ and Na+ storage
34. Deciphering the origin of the first steps in the degradation of azo dyes: a computational study
35. Forming a stable SEI layer by the synergy effect of methyl p-toluenesulfonate electrolyte additive in Li-ion batteries
36. Effect of anion size and salt concentration on ion transport in PEO-based solid polymer electrolytes at high temperatures
37. Experimental and DFT Investigation of Phenol Adsorption onto Cobalt Nanoparticles-Modified Porous Carbon
38. Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors
39. Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations
40. Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation
41. Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation
42. A comprehensive investigation of the sensing properties of different gases on binary antimonene-phosphorene nanoribbons with different mole fractions
43. Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations
44. Bioactive compounds from Morchella esculenta as potential inhibitors of RNA-binding protein La in ovarian cancer: a molecular modeling and quantum mechanics approach
45. Synergistic DFT and FEM study of stanene nanosheet mechanics: Morse potential coefficients and beyond
46. Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering
47. Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom
48. Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study
49. Size effects and electronic properties of zinc-doped boron clusters ZnBn (n = 1–15)
50. From first principles to finite elements: unraveling the mechanical behavior of zigzag phosphorene nanosheets
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