7,831 results on '"first‐principles calculations"'
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2. Activation of efficient hydrogen evolution on two-dimensional Kagome structured perthiolated coronene (PTC) metal-organic frameworks (MOFs): A first-principles study
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3. Enhancing the electronic and optical properties of β-Ga2O3: Effects of B-, N-, and B-N doping
4. Mechanistic insights into PtN/MoS2 catalyzed CO2 hydrogenation to methanol: A first-principles study
5. On the microstructures and properties of a Zr-modified Al-Si-Cu-Mg alloy at intermediate temperature
6. High entropy alloys: A review of preparation techniques, properties and industry applications
7. The memcapacitors and memristor characteristics of spin-orbit torques driven MoS2: Eu ferromagnets
8. Synthesis of high-entropy perovskite metal fluoride anode materials for lithium-ion batteries via a one-pot solution method
9. Structural properties and phase transitions in MgCaSrO quaternary compounds
10. Electronic, elastic, and thermal properties and fracture toughness of Ti3AC2 (A = Si, Ge, Sn) MAX phases with metal-ceramic properties
11. Comprehensive insight into the interfacial adsorption mechanism of pyridine derivatives by molecular dynamics simulations, GFN-xTB and first-principles calculations
12. Oxidation behavior of supersonic air plasma sprayed Yb2SiO5/Si and Yb2Si2O7/Si coating for CVD-SiC coated C/C composites in wet oxygen at 1773 K: Experimental and first-principle calculation
13. First-principles investigations on the thermoelectric properties of high-entropy Ca(1-x)/3Sr(1-x)/3Ba(1-x)/3LaxTiO3 (x = 0.1, 0.25, 0.4, 0.55, 0.7) ceramics
14. The elemental selection rules for corrosion-resistant Mg alloys from first-principles calculations
15. Improving the balance between the strength and ductility of γ-TiAl alloy: An adjustment strategy for alloy doping
16. Exposure of MBenes to environmentally hazardous molecules
17. Theoretical insights into the interface engineering of β-Ga2O3 devices with ferroelectric HfO2 gate dielectric: Impact of polarization direction
18. Aun atomic clusters on MoS2 nanosheets for hydrogen evolution reaction
19. Prediction of two-dimensional Mo6S8X2 (X = F, Cl, Br, I and OH) monolayer derived from Chevrel phase Mo6S8 through first-principles calculations
20. Stability criteria of Aluminum lattice from first-principles
21. Highly efficient overall photocatalytic water splitting in 2D heterostructure GaSe/ScGaSe3
22. Computational insights into the adsorption of organic compounds on peptide surfaces
23. First-principles study on adhesive work, electronic structures and mechanical properties of Cr/Ti-doped Cu(100)/diamond(100) interfaces
24. Coordination engineering of B/N-doped graphene with phosphorus-transition metal diatomic catalysts for enhanced oxygen bifunctionality electrocatalysis
25. Interface engineering-induced enhancements in sodium-ion batteries: A nexus of ZnS nanoparticles and reduced graphene oxide for augmented storage and conductivity
26. Self-doped Na-carbon materials derived from a lyocell fiber for a high-performance trimethylamine gas sensor at room temperature
27. The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium
28. Structural defect regulation in corundum-type medium-entropy oxides for enhanced infrared emissivity performance at high temperature
29. Theoretical exploring superior stiffness and strength of ternary carbosilicides TM0.5Si0.5C (TM=Cr, Mo, W) with excellent stability for extreme conditions
30. Effect of additional solutes on the vacancy-mediated diffusion of Mg in biodegradable Zn-based alloys: A first-principles study
31. Stability and elastic anisotropy of the β′ and γ'' phases in Mg-Gd-Ag alloys at finite temperatures by first principles calculations
32. Prediction of novel tetravalent metal pentazolate salts with anharmonic effect
33. First-principles calculations on Ti2AlB2, Ti3AlB4 and Ti4AlB6, three potential new members of the orthorhombic MAB phase
34. Room- and elevated-temperature strength of as-cast Mg–Sn–Y alloys mediated by Sn and Y solubility via intrinsic stability and deformation resistance
35. Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure
36. LibRPA: A software package for low-scaling first-principles calculations of random phase approximation electron correlation energy based on numerical atomic orbitals
37. High performance of Mg2+/Li+ hybrid ion batteries achieved through TiO2-x@TiOF2 heterostructure cathodes: Experimental and computational insights
38. A new exceptional imidazoline derivative corrosion inhibitor for carbon steel in supercritical CO2 environment
39. First-principles calculations of fluorine-doped Li-rich Mn-based Li1.25Mn0.417Ni0.167Co0.167O2 cathode for Li-ion batteries
40. Mechanism study on the generation of oxygen vacancies by ball milling surface modification of siliceous minerals in coal gangue to enhance reactivity
41. Influence of Cr and Al contents on the corrosion resistance of FeCrAl coatings on Zry-4 under simulated Pressurized Water Reactor conditions
42. Emerging two-dimensional superconductors TiB3C and Ti2B3C2 with monolayer kagome borophene
43. Mechanisms of superlubricity in WS2/Graphite Interfaces: A First-Principles study on Silicon-Based substrates
44. One-dimensional Mo6S6 nanowire for potential application in gas sensing
45. Tunable optical anisotropy and multiplied-enhancement birefringence of α-MoO3 under in-plane strain by first-principles calculations
46. The spontaneous polarization electric field promotes the photocatalytic water splitting of GaTe/MS2 (M = Zr, Hf)
47. Charge-transfer states disclosed by first-principles calculations in core-shell carbon fiber@Ni and exploration of its microscopic electromagnetic loss mechanism
48. First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping
49. Prediction of two-dimensional kagome semiconductor Pd3X6 (X=Cl, Br and I)
50. Accelerated TLPD bonding of reliable IMCs micro joints using Cu–8Ni substrate under thermal gradient: Experiments and theoretical calculations
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