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Breaking the anisotropy of α-CNH and improving the photoelectric performance by constructing Van der Waals heterojunction
Elsevier | 2019|Keywords: First principles -
Modeling and simulation of helium behavior in tungsten: A first-principles investigation
Elsevier | 2015|Keywords: First-principles -
Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
Free accessBASE | 2014|Keywords: First-principles calculation, First-principles study -
First principles phonon calculations in materials science
Elsevier | 2015|Keywords: First principles phonon calculation -
Thermodynamic modeling of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr system
Elsevier | 2015|Keywords: First-principles calculations -
MXene Phase with C3 Structure Unit: A Family of 2D Electrides
Wiley | 2021|Keywords: first principles -
First-principles study on hydrogen adsorption on nitrogen doped graphene
Elsevier | 2016|Keywords: First-principles -
First‐principles examination of low tolerance factor perovskites
Wiley | 2017|Keywords: first‐principles -
Ca2Na2La6(SiO4)4(PO4)2O: Eu2+/Eu3+: A visual dual‐emitting fluorescent ratiometric temperature sensor
Wiley | 2019|Keywords: first principles theory -
Emergence of Negative Capacitance in Multidomain Ferroelectric–Paraelectric Nanocapacitors at Finite Bias
Wiley | 2016|Keywords: first principles -
First-principles studies in Mg-based hydrogen storage Materials: A review
Elsevier | 2020|Keywords: First principles -
First-principles analysis of the inhibitive effect of interstitial carbon on an active dissolution of martensitic steel
Elsevier | 2019|Keywords: First-principles -
Effect of Dopant Ordering on the Stability of Ferroelectric Hafnia
Wiley | 2020|Keywords: first principles -
First‐principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets
Wiley | 2011|Keywords: first‐principles -
Discovery of Electrides in Electron‐Rich Non‐Electride Materials via Energy Modification of Interstitial Electrons
Wiley | 2022|Keywords: first principles -
Stability of defects in monolayer MoS2 and their interaction with O2 molecule: A first-principles study
Elsevier | 2017|Keywords: First principles -
Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights
Taylor & Francis Verlag | 2021|Keywords: first-principles -
Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions
Wiley | 2019|Keywords: first‐principles calculations -
MD simulation of steady shock-wave fronts with phase transition in single-crystal iron
Free accessAmerican Institute of Physics | 2017|Keywords: FIRST-PRINCIPLES AND MOLECULAR DYNAMICS
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