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Keyword(s):  
Ab Initio ◽  
State Model ◽  
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A novel approch to estimate intersystem and reverse intersystem crossing rates (ISC and RISC rates, respectively) is proposed. We build on an essential state model recently parametrized {\it ab initio}...

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

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Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
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Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
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On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation

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Author(s):  
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Keyword(s):  
Ab Initio
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