Protocol for computational enzymatic reactivity based on geometry optimisation
Enzymes play a biologically essential role in performing and controlling an important share
of the chemical processes occurring in life. However, despite their critical role in nature …
of the chemical processes occurring in life. However, despite their critical role in nature …
Silicon nanocrystal functionalization: Analytic fitting of dftb parameters
A density functional tight binding (DFTB) scheme has been applied to functionalized silicon
nanocrystals. Using an analytic functional representation of DFTB parameters, the scheme …
nanocrystals. Using an analytic functional representation of DFTB parameters, the scheme …
Effect of the tert-butiloxycarbonyl protecting group on the adsorption of protected amino-cyclopentene on the Si(100) surface
In this work, we study the effects of the tert-butiloxycarbonyl protecting group at the
adsorption coverage of protected 1-amino-3-cyclopentene (ACP) on the Si (100) surface by …
adsorption coverage of protected 1-amino-3-cyclopentene (ACP) on the Si (100) surface by …
[HTML][HTML] Microscopic detail provided for the adsorption of protected amino-cyclopentene on Si (1 0 0)
We have studied the adsorption of the protected form of amino-cyclopentene on the Si (100)
surface at several coverage densities, using a very large cluster of 21 silicon dimers and a …
surface at several coverage densities, using a very large cluster of 21 silicon dimers and a …