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Articles by keyword: «DFT Calculation»

• Circumferences Lead to Enhancements of Nonresonant Third-Order Susceptibilities for Carbon Nanotube Bundles
  Published in: Advanced Materials (p1200)
• First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – K_n(C₆₀)₂
  Published in: Perspectives of nanoscience and nanotechnology (p77)
• Hydrogen Storage on Beryllium-Coated Toroidal Carbon Nanostructure C₁₂₀ Modeled with Density Functional Theory
  Published in: 5th FORUM ON NEW MATERIALS PART A (p188)
• Molecular and Electronic Structure of 1-Naphtol : Ab Initio Molecular Orbital and Density Functional Study
  Published in: Mechanical and Aerospace Engineering (p1862)
• Structure Stability and Magnetic Properties of Ni₂XGa (X = Mn, Fe, Co) Ferromagnetic Shape Memory Alloys by DFT Approach
  Published in: Texture and Anisotropy of Polycrystals III (p69)
• Synthesis of a New Photochromic ZrO₂ Precursor for Preparation of Functional Thin Films
  Published in: Electroceramics in Japan IX (p175)
• The Effect of Zirconium Incorporation on the Brønsted Acidity of Zeolite: A DFT Study
  Published in: Frontiers of Manufacturing and Design Science (p3616)
• Theoretical Estimation of Catalytic Reactivity as Iron-Oxygen Nano-Materials
  Published in: AICAM 2005 (p339)