4,161 results on '"first‐principles calculation"'
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2. Hydrogen diffusion in yttrium hydrides: First-principles calculations and machine learning molecular dynamics
3. Modulation of ferromagnetism through electron doping in Pd-doped β-Ga2O3
4. A computational study on the comparative analysis of tetragonal complex metal hydride Q2FeH5 (Q = Mg, Ca, Sr) for hydrogen storage applications
5. Unveiling the mechanism of dense cathode‒electrolyte interphase formation in lithium-ion batteries using cyclophosphamide additive
6. Determining the formation enthalpies and phase diagram of high-density uranium fuels by mixing GGA and GGA + U calculations.
7. Exploring the pressure effect on structural, elastic and thermodynamic properties of transition metal carbides using first-principles calculations
8. Tuning magnetic orders and optoelectronic responses of monolayer chromium disulfide through strains: A first-principles approach
9. First-principles study of the effect of yttrium solid solution on the corrosion behavior of iron in Cl-containing environments
10. Two-step model for predicting 4f→5d transition energies of Ce3+ in garnet-type oxides based on first-principles calculations and machine learning
11. Polarization switching-controlled oxygen evolution and reduction reactions for ferroelectric single-atom catalysts
12. Design, preparation, and double-mechanism strengthening effect analysis of Sn-Zn-Al-Pt solder alloy with high service performance
13. Spin-polarized binuclear transition metal doping on g-C₃N₄ for photocatalytic CO₂ reduction to C2 products: A DFT study
14. High-strength GH4169D joint brazed with medium temperature Cu-30Ag-32Zn-1Sn filler metal
15. Vacancy patterns in nitride precipitates and implication to hydrogen trapping and diffusion in high strength steels
16. Combined effects of metallic dopants and nonmetallic impurities on interface cohesion in tungsten alloys by first-principles
17. Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives
18. Effects of Li doping on the dehydrogenation properties of MgH2(110) surface: Insights from first-principles Calculations
19. Quantitative estimation method of the effect of segregated solute on hydrogen-enhanced decohesion at a grain boundary
20. Interplay of pressure and temperature in modulating the magnetic properties of Cr2O3
21. Microstructure evolution and properties of (Nb,M)C (M=Ti,V and Zr) reinforced Ni-WC coatings by laser cladding
22. Effect of Al/Cr ratio on structure, magnetism, and corrosion resistance of FeCoNiCr1-xAlx high entropy alloys
23. Investigation on the selective corrosion behavior of alloys: First-principles calculations and experimental study
24. Electronic and optical properties of group V one-dimensional materials with a square columnar structure: A first-principles investigation
25. Physical and chemical properties analysis of precipitated phases in Zr reinforced Au based electrical contact materials: A first principles calculations
26. Multivalent metal perovskite YbCoO3 as a novel proton-conducting electrolyte for solid oxide fuel cells
27. Designing high modulus Mg-Li alloy by forming heterostructures resistant to age softening due to Ag diffusion drags
28. Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer
29. Structural, electronic, and optical properties of copper doped monolayer molybdenum disulfide: A density functional theory study
30. High-efficient OER/ORR bifunctional electrocatalyst based on single transition-metal anchored Graphynes: Key descriptors under acceptance-backdonation mechanism framework
31. Exploring the electronic structure, mechanical stability and optoelectronic responses of arsenic-based [formula omitted] (M = Nb, Mo and X = C, N) MAX phase ceramics
32. Mechanical and electronic properties of a novel cubic silicon allotrope with direct band gap: First-principles calculation
33. Research on the characteristics of interface-phase Fe6W6C and abrasive-wear performance of WC/Fe matrix surface composite materials
34. Single-molecule device: Sn-phthalocyanine on an in-plane hBN-graphene heterostructure
35. First-principles investigation of the ZnO/TiSn2N4 heterojunction: A promising photoresponse material for high-performance photodetectors
36. Rigid Na-OH ionic-bond framework in the Helmholtz layer induces the kinetic pH effect in hydrogen electrocatalysis on Pt
37. Designing a novel two-dimensional CTe semiconductor with tunable electronic and optical properties by strain and chemical functionalization
38. Study on the mechanism of enhancing photocurrent in TiS2 photodetector by vacancy- and substitution-doping
39. Unveiling the interface characteristics of diamond/Al interface: First-principles calculations and experiments
40. Unveiling the growth mechanism of Fe-containing intermetallics in Al–Si alloy in the perspective of surface stability and atom adsorption
41. Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions
42. Exploring electronic and optical properties of MoSeS/WSeS heterojunction under mechanical strain and electric field
43. Diffusion mechanism of H and O at the interstitial sites of a Ti-Zr alloy sorbent: A first-principles investigation
44. Rare earth alloying in Cu enhances the C/Cu interfacial wettability for long-lasting copper-based electrical contacts
45. Enhanced spintronic and thermoelectric performance in vanadium-doped CaTiO3: An ab-initio study
46. Structure and mechanical properties of ambient ductile TiZrNbHf refractory high-entropy alloy: A first principles and experimental study
47. Efficient optical property screening of :Ce (RE = , and Y): Based on activator level position in host band gap
48. Structure regulation and performance optimization mechanism of Sr0.7Bi0.2TiO3-based energy storage ceramics based on charged defect design engineering
49. Interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface from first-principles calculation
50. Experimental and first-principles novel insights of atomic collapsed structure and composition-driven ω-precipitates
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