scholarly journals Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

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Francesco Sottile ◽  
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Keyword(s):  
Ab Initio ◽  
Optical Spectra ◽  
Electronic Correlation ◽  
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The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

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Author(s):  
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Charchit Saraswat ◽  
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Sudipto Ghosh ◽  
Natraj Yedla ◽  
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Keyword(s):  
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):  
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Keyword(s):  
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Ab-initio optical spectra of complex systems

2008 ◽  
Vol 5 (8) ◽  
pp. 2543-2550
Author(s):  
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O. Pulci ◽  
M. Palummo ◽  
V. Garbuio ◽  
R. Del Sole
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Optical Spectra

Role of the Catalytic Triad and Oxyanion Hole in Acetylcholinesterase Catalysis:  An ab initio QM/MM Study

2002 ◽  
Vol 124 (35) ◽  
pp. 10572-10577 ◽  
Author(s):  
Yingkai Zhang ◽  
Jeremy Kua ◽  
J. Andrew McCammon
Keyword(s):  
Ab Initio ◽  
Catalytic Triad ◽  
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