Interaction of H+/H0 with O atoms in thin SiO2 films: a first-principles quantum mechanical study

1999 ◽  
Vol 254 (1-3) ◽  
pp. 66-73 ◽  
Author(s):  
Shashi P Karna ◽  
Robert D Pugh ◽  
Walter M Shedd ◽  
Babu B.K Singaraju
Keyword(s):  
First Principles ◽  
Quantum Mechanical ◽  
Sio2 Films ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Site specific interaction between ZnO nanoparticles and tryptophan: a first principles quantum mechanical study

2011 ◽  
Vol 13 (2) ◽  
pp. 476-479 ◽  
Author(s):  
Prachi Joshi ◽  
Vasundhara Shewale ◽  
Ravindra Pandey ◽  
Virendra Shanker ◽  
Saber Hussain ◽  
...  
Keyword(s):  
Zno Nanoparticles ◽  
First Principles ◽  
Specific Interaction ◽  
Quantum Mechanical ◽  
Site Specific ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Tryptophan–Gold Nanoparticle Interaction: A First-Principles Quantum Mechanical Study

2011 ◽  
Vol 115 (46) ◽  
pp. 22818-22826 ◽  
Author(s):  
Prachi Joshi ◽  
Vasundhara Shewale ◽  
Ravindra Pandey ◽  
Virendra Shanker ◽  
Saber Hussain ◽  
...  
Keyword(s):  
Gold Nanoparticle ◽  
First Principles ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A Quantum Mechanical Study of the Thermal Conduction Across a ZrB2-SiC Interface as a Function of Temperature and Strain

2011 ◽  
Author(s):  
Vikas Samvedi ◽  
Vikas Tomar
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
First Principles ◽  
Thermal Conduction ◽  
Density Functional ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Atomistic analyses of thermal conduction across ZrB2/SiC based nanocomposite interface are performed using first principles density functional theory (DFT) with plane-wave basis sets. The changes in the thermal properties of nanocomposites have been analyzed under the effect of straining and temperature and compared for their phononic and electronic dependence.

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