Ab initio and thermodynamic picture of Al adsorption of AlN(0001) surface – Role of bond creation and electron transition contributions

2020 ◽  
Vol 532 ◽  
pp. 147419
Author(s):  
Pawel Kempisty ◽  
Pawel Strak ◽  
Konrad Sakowski ◽  
Yoshihiro Kangawa ◽  
Stanislaw Krukowski
Keyword(s):  
Ab Initio ◽  
Electron Transition ◽  
Al Adsorption

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
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Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
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Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction

On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation

2015 ◽  
Vol 467 ◽  
pp. 311-319 ◽  
Author(s):  
Pär A.T. Olsson ◽  
Kwadwo Kese ◽  
Anna-Maria Alvarez Holston
Keyword(s):  
Ab Initio

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2002 ◽  
Vol 124 (35) ◽  
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Author(s):  
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Jeremy Kua ◽  
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Keyword(s):  
Ab Initio ◽  
Catalytic Triad ◽  
Oxyanion Hole

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2010 ◽  
Vol 111 (15) ◽  
pp. 4505-4505 ◽  
Author(s):  
Felipe A. La Porta ◽  
Regis T. Santiago ◽  
Teodorico C. Ramalho ◽  
Matheus P. Freitas ◽  
Elaine F. F. Da Cunha
Keyword(s):  
Ab Initio ◽  
Frontier Orbitals ◽  
Acid Base ◽  
Chemometric Techniques ◽  
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The role of the Quinonine and Pyridine added to catechol to improve the efficiency of dye sensitized solar cell: An ab initio study

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Vol 53 (1) ◽  
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Nguyen Ngoc Ha ◽  
Vu Quoc Trung ◽  
Luong T. Thu Thuy ◽  
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Keyword(s):  
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Dye Sensitized Solar Cell ◽  
Ab Initio Study ◽  
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