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Articles by keyword: «Density Functional Theory (DFT)»

• Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping
  Published in: Silicon Carbide and Related Materials 2011 (p415)
• Ab Initio Electronic Structure Studies of CuO Multiferroics
  Published in: Key Engineering Materials II (p129)
• A Calculation Study on the Synthesis Routes of Oh-Al₁₃ Cluster
  Published in: Advanced Materials and Information Technology Processing (p586)
• A Density Functional Study of Ho-Doped Si_n (n=1-12, 16, and 18) Clusters
  Published in: Mechanical and Electronics Engineering III (p1035)
• A Density Functional Theory Study on the McLafferty-Type Rearrangement in even Electron Ions under Electrospray Ionization (ESI) Conditions
  Published in: Mechanical Properties of Materials and Information Technology (p397)
• A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)_n (n≤4) Clusters
  Published in: Multi-Functional Materials and Structures II (p851)
• A First-Principles Study of Hydrogen Molecules Adsorption on Graphene
  Published in: Advanced Materials Research (p586)
• A High Resolution Investigation of the Anisotropic Electron-Positron Momentum Distribution in Diamond
  Published in: Positron Annihilation - ICPA-11 (p475)
• A Theoretical Investigation on the Adsorption of CH₄ onto the Surfaces of BaZrO₃
  Published in: Computational Materials Science (p210)
• Ab Initio Calculation of Shallow Defects: Results for P-Related Donors in SiC
  Published in: Silicon Carbide and Related Materials 2004 (p501)
• Ab Initio Calculations of B Diffusion in SiC
  Published in: Silicon Carbide and Related Materials 2001 (p553)
• Ab Initio Calculations of SiC/Metal Interfaces
  Published in: Intergranular and Interphase Boundaries in Materials (p95)
• Ab Initio Study of Grain Boundaries in SiC and Si
  Published in: Intergranular and Interphase Boundaries in Materials (p231)
• Ab Initio Study of Magnetic Properties of SiC-Based Diluted Magnetic Semiconductors
  Published in: Euro Ceramics VIII (p1237)
• Ab Initio Study of Silicon Carbide: Bulk and Surface Structures
  Published in: Silicon Carbide and Related Materials 2000 (p111)