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First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)
American Chemical Society | 2020|Keywords: first-principles -
Predicting Dislocations and Grain Boundaries in Two-Dimensional Metal-Disulfides from the First Principles
American Chemical Society | 2013|Keywords: first principles theory -
Stacking-Dependent Interlayer Magnetic Coupling in 2D CrI3/CrGeTe3 Nanostructures for Spintronics
American Chemical Society | 2020|Keywords: first-principles calculation -
Rational Design and Characterization of Direct Z‑Scheme Photocatalyst for Overall Water Splitting from Excited State Dynamics Simulations
American Chemical Society | 2020|Keywords: first-principles -
How Size Matters: Electronic, Cooperative, and Geometric Effect in Perovskite-Supported Copper Catalysts for CO2 Reduction
American Chemical Society | 2020|Keywords: first principles -
Robust Room-Temperature Ferromagnetism with Giant Anisotropy in Nd-Doped ZnO Nanowire Arrays
American Chemical Society | 2012|Keywords: first-principles method -
Long-Range Orbital Hybridization in Remote Epitaxy: The Nucleation Mechanism of GaN on Different Substrates via Single-Layer Graphene
American Chemical Society | 2022|Keywords: first-principles -
Kinetic Role of Carbon in Solid-State Synthesis of Zirconium Diboride using Nanolaminates: Nanocalorimetry Experiments and First-Principles Calculations
American Chemical Society | 2015|Keywords: first-principles calculation -
Combined Experimental and Theoretical Assessment of WX y (X = C, N, S, P) for Hydrogen Evolution Reaction
American Chemical Society | 2020|Keywords: first-principles calculations -
Multiferroic Metal–PbNb0.12Ti0.88O3−δ Films on Nb-Doped STO
American Chemical Society | 2019|Keywords: first-principles calculation -
Two-Dimensional Iron Silicide (FeSi x ) Alloys with Above-Room-Temperature Ferromagnetism
American Chemical Society | 2023|Keywords: first-principles -
Superior Catalytic Performance of Atomically Dispersed Palladium on Graphene in CO Oxidation
American Chemical Society | 2020|Keywords: first-principles -
How Graphene Islands Are Unidirectionally Aligned on the Ge(110) Surface
American Chemical Society | 2016|Keywords: first-principles calculation -
Photoluminescence Induced by Substitutional Nitrogen in Single-Layer Tungsten Disulfide
American Chemical Society | 2022|Keywords: first-principles calculations -
Density Functional Theory plus Hubbard U Study of the Segregation of Pt to the CeO2–x Grain Boundary
American Chemical Society | 2018|Keywords: first-principles calculations -
Stacking-Dependent Interlayer Coupling in Trilayer MoS2 with Broken Inversion Symmetry
American Chemical Society | 2015|Keywords: first-principles calculations -
Competing Gap Opening Mechanisms of Monolayer Graphene and Graphene Nanoribbons on Strong Topological Insulators
American Chemical Society | 2017|Keywords: First-principles calculations -
Artificial Multiferroics and Enhanced Magnetoelectric Effect in van der Waals Heterostructures
American Chemical Society | 2020|Keywords: first-principles calculation -
Development of a New Mixed-Polyanion Cathode with Superior Electrochemical Performances for Na-Ion Batteries
American Chemical Society | 2020|Keywords: first-principles calculation -
Experimental Investigation and First-Principles Calculations of a Ni3Se4 Cathode Material for Mg-Ion Batteries
American Chemical Society | 2020|Keywords: first-principles calculations
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