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Engineering Layertronics in Two-Dimensional Ferromagnetic Multiferroic Lattice
American Chemical Society | 2024|Keywords: first-principles -
Density Functional Theory Study of the Photocatalytic Activity of Pt-Doped Zr2CO2 Nanosheets
American Chemical Society | 2024|Keywords: first-principles calculations -
Strain-Tunable Hyperbolic Exciton Polaritons in Monolayer Black Arsenic with Two Exciton Resonances
American Chemical Society | 2024|Keywords: First-principles method -
Optical Absorption and Photoluminescence of Single-Layer Boron Nitride from a First-Principles Cumulant Approach
American Chemical Society | 2024|Keywords: first-principles calculations -
A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts
American Chemical Society | 2024|Keywords: first-principles -
First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets
American Chemical Society | 2024|Keywords: electrocatalysts and first-principles calculation -
Reversible Hydrogen Storage in a Superalkali NLi4‑Decorated Biphenylene Monolayer: Insights from a First-Principles Study
American Chemical Society | 2024|Keywords: first-principles study -
Theoretical Investigation of TiSiO4 Monolayer Membranes for Highly Selective H2S Detection from Hazardous Gas Mixtures
American Chemical Society | 2024|Keywords: first principles -
Tuning the Electronic and Mechanical Properties of Two-Dimensional Diamond through N and B Doping
American Chemical Society | 2024|Keywords: first-principles calculations -
Two-Dimensional Janus Nanostructures M2AB (M = Si, Ge, Sn, A/B = N, P, As) for Piezoelectric Power Generation
American Chemical Society | 2024|Keywords: first-principles calculations -
High-Performance W‑Doped Bi0.5Sb1.5Te3 Flexible Thermoelectric Films and Generators
American Chemical Society | 2024|Keywords: first-principles calculations -
Exploring the Potential of Substituted and Defected Magnesium Dichloride Monolayers for Optoelectronic Applications
American Chemical Society | 2024|Keywords: first-principles calculations -
First-Principles Study of Dominant Surface Terminations on BaSnO3 (001) Surface: Implications for Precise Control of Semiconductor Thin Films
American Chemical Society | 2024|Keywords: first-principles -
Effects of Cation Ordering in Concentration-Gradient NCM811 Structures from First-Principles Calculations
American Chemical Society | 2024|Keywords: First-Principles Calculation -
Intrinsic Coupling between Piezoelectric and Electronic Transport Properties in Janus γ‑GeSnXO (X = S, Se) Monolayers with Vertical Piezoelectricity
American Chemical Society | 2024|Keywords: first-principles calculation -
First-Principles Prediction of 2D Semiconductors MAN3 (M = V, Nb, Ta; A = Si, Ge) from the MA2N4 Family: Implication for Optoelectronics Applications
American Chemical Society | 2024|Keywords: first-principles calculations -
Phhgraphene: An Anisotropic Dirac Material with Intrinsic Self-Doping Features and a Tunable Band Structure
American Chemical Society | 2024|Keywords: first-principles calculations -
Four-Phonon Enhanced the Thermoelectric Properties of ScSX (X = Cl, Br, and I) Monolayers
American Chemical Society | 2024|Keywords: first-principles calculations -
Nonequilibrium Dynamics of Electron Emission from Cold and Hot Graphene under Proton Irradiation
American Chemical Society | 2024|Keywords: first-principles simulation -
Niobium Boride/Graphene Directing High-Performance Lithium–Sulfur Batteries Derived from Favorable Surface Passivation
American Chemical Society | 2024|Keywords: first-principles calculation
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