2,661 results on '"density functional theory"'
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2. Synthesis and Optical-Electronic Characterization of Nickel Pyro-Vanadate A2NiV2O7 (A = Na, Ag) Semiconductors: Experimental, DFT, and Hybrid-DFT Approaches
3. Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures
4. Effect of Boron and its Influence on Mechanically Alloyed FeCo Nanocrystals
5. Unlocking enhanced photocatalytic potential in copper oxide via Ti, Zn, and Fe based ternary copper (I) oxide: a density functional theory approach
6. Structural and Magnetic Ground State of the Spinel CoFe2O4: A Density Functional Theory Study
7. Exploring the molecular mechanism of anti-inflammatory action of Coriandrum sativum using network pharmacology, molecular dynamic simulation, and density functional theory
8. N-(1H-Benzo[d]imidazol-2-yl)-1-(3-substituted phenyl) methanimines as optoelectronic and nonlinear optical materials: spectroscopic and computational approaches
9. Structures, electronic properties and dipole magnitudes of the TMWn–1O3n (TM = Mn, Fe and Co, n = 2 ~ 6) clusters
10. Evolution Mechanism of Carbon Covalent Bond during Coal Activation Using Mixed Atmosphere of H2O and CO2
11. Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort
12. Novel pyrazoline-thiazole hybrids containing azo group as antibacterial agents: design, synthesis, in vitro bioactivity, in silico molecular docking, ADME profile and DFT studies
13. Enhanced Transport Parameters of Transition Metal Dichalcogenide-Based Double-Barrier Magnetic Tunnel Junction
14. Inhibition of Monkeypox Virus DNA Polymerase Using Moringa oleifera Phytochemicals: Computational Studies of Drug-Likeness, Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory
15. Revealing the remarkable structural, electronic, elastic, and optical properties of Zn-based fluoropervskite ZnXF3 (x = Sr, Ba) employing DFT
16. Compost as Green Adsorbent for the Azo Dyes: Structural Characterization and Dye Removal Mechanism
17. Theoretical investigation the selective separation of Am(III)/Eu(III) by bis-succinamides ligands
18. Glabrin from Pongamia pinnata: Structural Insights and Antibacterial Potential
19. Insights from Ca2+→Sr2+ substitution on the mechanism of O-O bond formation in photosystem II
20. Investigation of oxygen vacancy effects on acetic acid adsorption on anatase TiO2 (101)
21. The sequence-dependent morphology of self-assembly peptides after binding with organophosphorus nerve agent VX
22. Elongated antiferromagnetic skyrmion in two-dimensional RuF4
23. Computational investigation for electronic, structural, linear/nonlinear optical responses for newly designed organometallic quantum dots
24. Unveiling the molecular interplay between a novel chromene derivative and DNA: a multifaceted investigation
25. Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study
26. Improving the response of 2D COFs to the surface doping strategies through rational design of their chemical structure
27. Photophysical studies on donor-p-acceptor substituted 1,3,4-oxadiazole derivatives for optoelectronic application: experimental and theoretical analysis
28. Quantum–Chemical Simulation of Molecular Hydrogen Abstraction from Magnesium Borohydride Diammoniate
29. Study of Structural, Electronic, Optical, Mechanical, and Thermodynamic Properties of Perovskite RbX2Ta3O10 (X = Ca and Mg) Materials for Photocatalytic Applications: A DFT Insights
30. A Theoretical Inquest of Atomically Injected Ni-Atom over Graphene and Analogous Substrates for Hydrogen Evolution Reaction
31. Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory
32. Effect of Implanted Titanium, Vanadium or Chromium on Boron Nitride Surface for Increasing Carbon Monoxide Adsorption: Designing Gas Sensor for Green Chemistry Future
33. Synthesis, Characterization, and Computational Insights Into the Conductive Poly(p-aminophenol)
34. Quantum Chemical Calculations of the Magnetic Susceptibility Tensor of Titanium Dioxide Clusters
35. Machine Learning Potential to Model the Diamond Phase Nucleation in Misoriented Bilayer Graphene
36. sp2 to sp3 hybridization transformation in 2D metal-semiconductor contact interface suppresses tunneling barrier and Fermi level pinning simultaneously
37. Mechanical force-driven growth of free-standing tassels-like nickel cobalt phosphate electrode for high-performance supercapacitor
38. Density Functional Study to Possibility Using of Silicon Carbide (SiC) Monolayers for Removal of AsH3
39. Controlling reversible complexation-mediated polymerization (RCMP) via deep eutectic solvents: fast kinetics, narrow molecular weight distribution and mechanistic insights
40. Theoretically revealing the major liquid-to-solid phase conversion mechanism of the second plateau in lithium-sulfur batteries
41. Relationship Between Electrode Material, Valence Band Offset, and Nonlinearity in the Resistive Switching Behavior of Au/HfO2/M (M = TiN, W, Pt, or AlCu) Metal–Insulator–Metal Devices: Correlation Between Experimental and DFT Calculations
42. A review of structural and electronic properties of graphyne-based nanotubes
43. Two polyoxovanadoborates with over 100 nuclei assembled from a {V14Co12B72} cluster
44. Theoretical and experimental studies on the electrodeposition of magnesium in 1,3-dimethyl-2-imidazolidinone organic solvent at room temperature
45. Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces
46. ZnO/ZnS heterostructure in N-doped porous carbon for anchoring–diffusion–conversion of polysulfides for high-performance lithium–sulfur batteries
47. A first-principles investigation of the electronic, dielectric, and optical properties of two-dimensional (2D) monolayer transition metal dichlorides
48. Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach
49. Electronic Structure of Cobalt Phosphates Co1 –xMxPO4 Doped with Iron and Nickel Atoms
50. Theoretical Investigation of Propylene Epoxidation Using H2 and O2 Over Titanosilicate-Supported Au Catalysts
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